Entering Link 1 = C:\G09W\l1.exe PID= 2688. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 01-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Chair\Diels Alder\ endo_irc.chk --------------------------------------------------- # irc=(maxpoints=120,calcall) am1 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=120,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=120,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=120,44=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.84615 -0.69875 1.43602 C 0.84619 0.69849 1.43616 C 1.3035 1.3572 0.29707 C 2.40172 0.76149 -0.51578 C 2.40164 -0.76149 -0.51596 C 1.30336 -1.35728 0.29678 H 0.34912 -1.25459 2.24559 H 0.34916 1.25418 2.24582 H 1.15336 2.44422 0.19189 H 2.35253 1.14451 -1.5697 H 2.35238 -1.14425 -1.56996 H 1.1533 -2.4443 0.1915 H 3.37633 1.12948 -0.08816 H 3.37622 -1.12968 -0.08844 C -1.46691 1.13968 -0.24328 C -0.27728 0.70421 -1.02616 C -0.27733 -0.70426 -1.02612 C -1.46704 -1.13957 -0.24322 O -2.15491 0.0001 0.21847 H 0.14231 1.34886 -1.80261 H 0.14206 -1.34896 -1.80265 O -1.94959 -2.2195 0.05792 O -1.94936 2.21967 0.05781 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 = 120 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846150 -0.698750 1.436022 2 6 0 0.846194 0.698485 1.436157 3 6 0 1.303499 1.357202 0.297074 4 6 0 2.401722 0.761488 -0.515780 5 6 0 2.401643 -0.761486 -0.515956 6 6 0 1.303364 -1.357281 0.296779 7 1 0 0.349119 -1.254585 2.245587 8 1 0 0.349159 1.254181 2.245816 9 1 0 1.153363 2.444218 0.191885 10 1 0 2.352525 1.144508 -1.569700 11 1 0 2.352376 -1.144252 -1.569964 12 1 0 1.153303 -2.444304 0.191502 13 1 0 3.376330 1.129479 -0.088157 14 1 0 3.376221 -1.129678 -0.088443 15 6 0 -1.466911 1.139681 -0.243283 16 6 0 -0.277280 0.704208 -1.026162 17 6 0 -0.277329 -0.704257 -1.026120 18 6 0 -1.467035 -1.139567 -0.243217 19 8 0 -2.154912 0.000101 0.218472 20 1 0 0.142306 1.348862 -1.802613 21 1 0 0.142063 -1.348959 -1.802646 22 8 0 -1.949588 -2.219495 0.057920 23 8 0 -1.949358 2.219668 0.057814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397235 0.000000 3 C 2.394433 1.393035 0.000000 4 C 2.891648 2.496737 1.490537 0.000000 5 C 2.496740 2.891657 2.521067 1.522974 0.000000 6 C 1.393048 2.394444 2.714483 2.521076 1.490546 7 H 1.100631 2.171806 3.395434 3.987841 3.475935 8 H 2.171798 1.100631 2.172320 3.475942 3.987855 9 H 3.394187 2.165675 1.102365 2.211509 3.512233 10 H 3.834205 3.391629 2.151869 1.122440 2.178440 11 H 3.391628 3.834192 3.292908 2.178436 1.122439 12 H 2.165671 3.394202 3.805936 3.512250 2.211499 13 H 3.473810 2.985109 2.120587 1.126117 2.169971 14 H 2.985122 3.473848 3.260272 2.169971 1.126115 15 C 3.398550 2.892339 2.830984 3.896615 4.319085 16 C 3.048399 2.706518 2.162456 2.727787 3.095997 17 C 2.706359 3.048409 2.915386 3.096154 2.727716 18 C 2.892229 3.398494 3.768505 4.319211 3.896665 19 O 3.313185 3.313176 3.715980 4.677793 4.677776 20 H 3.895750 3.377585 2.399401 2.665691 3.348680 21 H 3.377496 3.895853 3.616776 3.349040 2.665783 22 O 3.468138 4.269724 4.840716 5.305590 4.624752 23 O 4.269834 3.468276 3.373747 4.624629 5.305441 6 7 8 9 10 6 C 0.000000 7 H 2.172322 0.000000 8 H 3.395436 2.508766 0.000000 9 H 3.805903 4.306465 2.506305 0.000000 10 H 3.292937 4.932109 4.310878 2.496080 0.000000 11 H 2.151868 4.310875 4.932092 4.173591 2.288760 12 H 1.102370 2.506274 4.306465 4.888522 4.173672 13 H 3.260267 4.504901 3.824493 2.597796 1.800936 14 H 2.120598 3.824480 4.504959 4.218106 2.900689 15 C 3.768409 3.901916 3.083315 2.959227 4.043204 16 C 2.915192 3.864400 3.376498 2.560862 2.721245 17 C 2.162196 3.376295 3.864393 3.666512 3.260298 18 C 2.830920 3.083146 3.901778 4.460865 4.643877 19 O 3.715951 3.457398 3.457342 4.113283 4.982390 20 H 3.616450 4.817534 4.054816 2.489993 2.231833 21 H 2.399224 4.054623 4.817600 4.403303 3.340327 22 O 3.373746 3.316774 4.705056 5.603255 5.698582 23 O 4.840648 4.705293 3.317032 3.113724 4.723449 11 12 13 14 15 11 H 0.000000 12 H 2.496132 0.000000 13 H 2.900704 4.218054 0.000000 14 H 1.800937 2.597687 2.259157 0.000000 15 C 4.643639 4.460886 4.845735 5.350691 0.000000 16 C 3.260002 3.666388 3.795995 4.194106 1.489214 17 C 2.721160 2.560679 4.194233 3.795873 2.329817 18 C 4.043288 2.959306 5.350775 4.845738 2.279248 19 O 4.982338 4.113409 5.653685 5.653674 1.408973 20 H 3.339783 4.403035 3.666933 4.420378 2.250521 21 H 2.231934 2.489782 4.420702 3.666927 3.348692 22 O 4.723669 3.113891 6.293041 5.438140 3.407017 23 O 5.698292 5.603304 5.438085 6.292956 1.220568 16 17 18 19 20 16 C 0.000000 17 C 1.408465 0.000000 18 C 2.329812 1.489239 0.000000 19 O 2.360166 2.360180 1.408962 0.000000 20 H 1.092935 2.234800 3.348727 3.343823 0.000000 21 H 2.234786 1.092942 2.250524 3.343796 2.697821 22 O 3.538345 2.503505 1.220568 2.234847 4.535502 23 O 2.503491 3.538351 3.407010 2.234847 2.931646 21 22 23 21 H 0.000000 22 O 2.931645 0.000000 23 O 4.535466 4.439163 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2577896 0.8581036 0.6509592 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6226071460 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) = -0.515047980514E-01 A.U. after 16 cycles Convg = 0.6231D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-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= 10 RMS=5.92D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-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 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150336 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150367 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083395 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140040 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140038 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083427 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847286 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861274 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909895 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909899 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861281 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900623 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900625 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678875 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206948 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206842 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678889 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258674 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826735 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826739 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265266 Mulliken atomic charges: 1 1 C -0.150336 2 C -0.150367 3 C -0.083395 4 C -0.140040 5 C -0.140038 6 C -0.083427 7 H 0.152713 8 H 0.152714 9 H 0.138726 10 H 0.090105 11 H 0.090101 12 H 0.138719 13 H 0.099377 14 H 0.099375 15 C 0.321125 16 C -0.206948 17 C -0.206842 18 C 0.321111 19 O -0.258674 20 H 0.173265 21 H 0.173261 22 O -0.265260 23 O -0.265266 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002378 2 C 0.002347 3 C 0.055331 4 C 0.049442 5 C 0.049439 6 C 0.055292 15 C 0.321125 16 C -0.033683 17 C -0.033581 18 C 0.321111 19 O -0.258674 22 O -0.265260 23 O -0.265266 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188901 2 C -0.189056 3 C -0.066371 4 C -0.041909 5 C -0.041871 6 C -0.066615 7 H 0.147451 8 H 0.147451 9 H 0.098154 10 H 0.036086 11 H 0.036078 12 H 0.098172 13 H 0.050499 14 H 0.050492 15 C 1.115065 16 C -0.150887 17 C -0.150557 18 C 1.114963 19 O -0.809769 20 H 0.116803 21 H 0.116778 22 O -0.711015 23 O -0.711042 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041450 2 C -0.041605 3 C 0.031783 4 C 0.044676 5 C 0.044700 6 C 0.031557 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.115065 16 C -0.034084 17 C -0.033779 18 C 1.114963 19 O -0.809769 20 H 0.000000 21 H 0.000000 22 O -0.711015 23 O -0.711042 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= -0.0005 Z= -1.9277 Tot= 6.1662 N-N= 4.686226071460D+02 E-N=-8.394485742740D+02 KE=-4.711708426203D+01 Exact polarizability: 98.588 0.001 121.592 0.852 -0.001 82.629 Approx polarizability: 66.325 0.001 116.026 0.819 -0.002 72.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009356 0.000012251 0.000018450 2 6 -0.000011854 -0.000013409 0.000018515 3 6 0.000002666 0.000009548 -0.000035202 4 6 -0.000000214 -0.000001982 -0.000002356 5 6 -0.000002110 0.000002059 -0.000003233 6 6 0.000013843 -0.000013968 -0.000023755 7 1 0.000000115 -0.000000474 0.000001073 8 1 0.000000856 0.000001375 0.000000526 9 1 0.000001795 0.000000550 0.000000563 10 1 -0.000000273 -0.000003901 0.000006400 11 1 -0.000000179 0.000003622 0.000005702 12 1 -0.000000589 0.000001050 -0.000001152 13 1 -0.000000710 -0.000001187 0.000000566 14 1 -0.000000612 0.000001279 0.000000959 15 6 -0.000007656 -0.000006968 0.000002948 16 6 0.000014333 0.000047462 0.000003167 17 6 0.000004654 -0.000045035 -0.000004537 18 6 -0.000004319 0.000006983 0.000001967 19 8 0.000000011 0.000000105 0.000001911 20 1 -0.000000255 -0.000001588 0.000003727 21 1 -0.000000330 0.000001593 0.000003164 22 8 0.000000334 0.000002714 0.000000082 23 8 -0.000000150 -0.000002082 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047462 RMS 0.000011064 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 0.927053 -0.693993 1.427701 2 6 0 0.927097 0.693722 1.427835 3 6 0 1.372918 1.353253 0.272371 4 6 0 2.484309 0.761549 -0.527212 5 6 0 2.484230 -0.761553 -0.527388 6 6 0 1.372777 -1.353334 0.272072 7 1 0 0.442523 -1.257298 2.239656 8 1 0 0.442564 1.256887 2.239886 9 1 0 1.232147 2.442953 0.179022 10 1 0 2.438750 1.143864 -1.581779 11 1 0 2.438603 -1.143613 -1.582043 12 1 0 1.232091 -2.443045 0.178642 13 1 0 3.455955 1.130774 -0.095238 14 1 0 3.455844 -1.130980 -0.095522 15 6 0 -1.383709 1.139686 -0.254966 16 6 0 -0.183187 0.710607 -1.025322 17 6 0 -0.183231 -0.710664 -1.025277 18 6 0 -1.383832 -1.139578 -0.254899 19 8 0 -2.072091 0.000098 0.205654 20 1 0 0.209383 1.342637 -1.827712 21 1 0 0.209135 -1.342736 -1.827747 22 8 0 -1.867861 -2.219251 0.046363 23 8 0 -1.867631 2.219418 0.046257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387716 0.000000 3 C 2.392655 1.403151 0.000000 4 C 2.892289 2.500344 1.491521 0.000000 5 C 2.500347 2.892297 2.519331 1.523102 0.000000 6 C 1.403167 2.392667 2.706586 2.519343 1.491532 7 H 1.100615 2.168028 3.398650 3.987504 3.474314 8 H 2.168020 1.100616 2.178523 3.474323 3.987519 9 H 3.390091 2.170806 1.102714 2.212193 3.512206 10 H 3.836654 3.397867 2.148886 1.122654 2.178169 11 H 3.397867 3.836641 3.287685 2.178165 1.122653 12 H 2.170800 3.390105 3.800065 3.512222 2.212181 13 H 3.470513 2.984273 2.126893 1.125622 2.170692 14 H 2.984283 3.470550 3.262719 2.170692 1.125619 15 C 3.396081 2.893187 2.814728 3.895981 4.318550 16 C 3.036915 2.692767 2.125668 2.714083 3.087119 17 C 2.692602 3.036921 2.892273 3.087273 2.714006 18 C 2.893074 3.396024 3.753917 4.318675 3.896031 19 O 3.312103 3.312095 3.701833 4.677358 4.677341 20 H 3.906485 3.396291 2.400891 2.684074 3.360563 21 H 3.396205 3.906590 3.610158 3.360926 2.684169 22 O 3.470742 4.266811 4.828718 5.306180 4.625448 23 O 4.266921 3.470881 3.361924 4.625326 5.306030 6 7 8 9 10 6 C 0.000000 7 H 2.178527 0.000000 8 H 3.398653 2.514185 0.000000 9 H 3.800030 4.308315 2.505465 0.000000 10 H 3.287713 4.934963 4.313080 2.498789 0.000000 11 H 2.148886 4.313078 4.934949 4.173769 2.287477 12 H 1.102720 2.505432 4.308314 4.885998 4.173850 13 H 3.262719 4.498376 3.814346 2.596605 1.801300 14 H 2.126907 3.814330 4.498433 4.218199 2.901440 15 C 3.753815 3.912007 3.094075 2.954582 4.046189 16 C 2.892076 3.863191 3.369209 2.540599 2.715127 17 C 2.125394 3.369000 3.863181 3.660456 3.259410 18 C 2.814655 3.093903 3.911869 4.457148 4.646166 19 O 3.701797 3.470085 3.470030 4.109287 4.985058 20 H 3.609825 4.832960 4.075179 2.506736 2.251682 21 H 2.400711 4.074989 4.833029 4.405124 3.348860 22 O 3.361918 3.327726 4.715203 5.600339 5.701604 23 O 4.828643 4.715439 3.327984 3.110662 4.727816 11 12 13 14 15 11 H 0.000000 12 H 2.498841 0.000000 13 H 2.901454 4.218147 0.000000 14 H 1.801301 2.596489 2.261755 0.000000 15 C 4.645929 4.457172 4.842307 5.348142 0.000000 16 C 3.259119 3.660336 3.779544 4.183123 1.489567 17 C 2.715041 2.540414 4.183246 3.779415 2.336305 18 C 4.046275 2.954664 5.348227 4.842307 2.279264 19 O 4.985007 4.109415 5.650509 5.650496 1.408794 20 H 3.348315 4.404858 3.685998 4.433822 2.247813 21 H 2.251788 2.506534 4.434149 3.685995 3.342635 22 O 4.728038 3.110833 6.291720 5.435651 3.407002 23 O 5.701315 5.600389 5.435599 6.291634 1.220958 16 17 18 19 20 16 C 0.000000 17 C 1.421271 0.000000 18 C 2.336297 1.489595 0.000000 19 O 2.363912 2.363930 1.408783 0.000000 20 H 1.094260 2.239218 3.342675 3.337981 0.000000 21 H 2.239201 1.094269 2.247814 3.337950 2.685374 22 O 3.545519 2.502444 1.220957 2.234411 4.529256 23 O 2.502428 3.545528 3.406995 2.234411 2.931637 21 22 23 21 H 0.000000 22 O 2.931635 0.000000 23 O 4.529216 4.438669 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2598752 0.8602237 0.6520569 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8221723013 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523870630998E-01 A.U. after 14 cycles Convg = 0.4028D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.04D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.30D-03 Max=7.43D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=3.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.49D-04 Max=5.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.08D-05 Max=5.54D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.94D-06 Max=1.09D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.85D-06 Max=1.82D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.66D-07 Max=2.83D-06 LinEq1: Iter= 9 NonCon= 14 RMS=6.86D-08 Max=8.34D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.11D-08 Max=9.74D-08 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=6.88D-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 -0.000802710 0.002696706 0.002127229 2 6 -0.000805004 -0.002698163 0.002127111 3 6 -0.007508780 -0.002171792 -0.008321171 4 6 0.000408825 0.000066145 0.000063272 5 6 0.000406523 -0.000066176 0.000062354 6 6 -0.007501789 0.002169869 -0.008312153 7 1 0.000639672 -0.000103618 0.000220919 8 1 0.000640457 0.000104444 0.000220478 9 1 -0.000079883 -0.000095232 -0.000012361 10 1 0.000191493 -0.000039694 -0.000009677 11 1 0.000191675 0.000039430 -0.000010377 12 1 -0.000082071 0.000096953 -0.000013923 13 1 -0.000121688 0.000051364 0.000183900 14 1 -0.000121716 -0.000051338 0.000184396 15 6 0.000488059 0.000061548 -0.000088721 16 6 0.007547068 0.004762770 0.006891762 17 6 0.007540310 -0.004762171 0.006885579 18 6 0.000491976 -0.000061784 -0.000088839 19 8 0.000614933 -0.000000143 -0.001079829 20 1 -0.000909570 -0.000589286 -0.000367835 21 1 -0.000909897 0.000589658 -0.000368185 22 8 -0.000158732 0.000269861 -0.000147222 23 8 -0.000159151 -0.000269351 -0.000146706 ------------------------------------------------------------------- Cartesian Forces: Max 0.008321171 RMS 0.002812505 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 0.925823 -0.689429 1.430963 2 6 0 0.925864 0.689156 1.431093 3 6 0 1.360472 1.349533 0.258844 4 6 0 2.485006 0.761620 -0.527114 5 6 0 2.484925 -0.761625 -0.527290 6 6 0 1.360343 -1.349618 0.258559 7 1 0 0.454531 -1.260184 2.245178 8 1 0 0.454581 1.259781 2.245405 9 1 0 1.230650 2.442015 0.178686 10 1 0 2.442578 1.143086 -1.582333 11 1 0 2.442427 -1.142839 -1.582597 12 1 0 1.230572 -2.442101 0.178293 13 1 0 3.453893 1.131994 -0.091478 14 1 0 3.453784 -1.132199 -0.091765 15 6 0 -1.382815 1.139672 -0.255225 16 6 0 -0.171020 0.717667 -1.013463 17 6 0 -0.171074 -0.717721 -1.013431 18 6 0 -1.382935 -1.139564 -0.255159 19 8 0 -2.071339 0.000098 0.204343 20 1 0 0.194091 1.335594 -1.840541 21 1 0 0.193836 -1.335682 -1.840583 22 8 0 -1.868109 -2.218997 0.046225 23 8 0 -1.867880 2.219165 0.046120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378585 0.000000 3 C 2.391684 1.413913 0.000000 4 C 2.893209 2.504146 1.492631 0.000000 5 C 2.504150 2.893216 2.517815 1.523245 0.000000 6 C 1.413926 2.391695 2.699151 2.517831 1.492642 7 H 1.100374 2.164444 3.402481 3.986993 3.472411 8 H 2.164441 1.100375 2.185204 3.472412 3.987006 9 H 3.386305 2.175760 1.103085 2.212530 3.512110 10 H 3.839090 3.403999 2.145578 1.122856 2.177805 11 H 3.404000 3.839075 3.282294 2.177802 1.122855 12 H 2.175756 3.386315 3.794714 3.512126 2.212521 13 H 3.467931 2.984168 2.133650 1.125033 2.171319 14 H 2.984180 3.467969 3.265560 2.171315 1.125031 15 C 3.393914 2.894241 2.798916 3.895752 4.318375 16 C 3.026252 2.679519 2.088896 2.700544 3.078752 17 C 2.679374 3.026264 2.870167 3.078914 2.700480 18 C 2.894130 3.393850 3.739798 4.318498 3.895797 19 O 3.311046 3.311034 3.687991 4.677095 4.677077 20 H 3.916489 3.414229 2.401677 2.702374 3.372073 21 H 3.414155 3.916592 3.602640 3.372437 2.702475 22 O 3.473202 4.263977 4.816985 5.306825 4.626203 23 O 4.264093 3.473339 3.350189 4.626084 5.306677 6 7 8 9 10 6 C 0.000000 7 H 2.185211 0.000000 8 H 3.402488 2.519965 0.000000 9 H 3.794691 4.310340 2.504254 0.000000 10 H 3.282330 4.937396 4.314780 2.501434 0.000000 11 H 2.145582 4.314784 4.937379 4.173931 2.285925 12 H 1.103088 2.504233 4.310342 4.884117 4.174007 13 H 3.265559 4.492065 3.804369 2.594601 1.801535 14 H 2.133657 3.804366 4.492121 4.217876 2.901940 15 C 3.739713 3.922648 3.105414 2.952047 4.049057 16 C 2.869979 3.862894 3.362363 2.521760 2.708411 17 C 2.088657 3.362168 3.862896 3.656489 3.258440 18 C 2.798857 3.105240 3.922518 4.454971 4.648272 19 O 3.687969 3.483294 3.483247 4.106916 4.987392 20 H 3.602323 4.847576 4.094942 2.525054 2.271437 21 H 2.401527 4.094765 4.847650 4.407202 3.356758 22 O 3.350195 3.339067 4.725799 5.598650 5.704193 23 O 4.816925 4.726026 3.339326 3.109361 4.731792 11 12 13 14 15 11 H 0.000000 12 H 2.501481 0.000000 13 H 2.901959 4.217830 0.000000 14 H 1.801538 2.594503 2.264193 0.000000 15 C 4.648038 4.454978 4.839485 5.346103 0.000000 16 C 3.258144 3.656348 3.763206 4.172618 1.490457 17 C 2.708332 2.521567 4.172748 3.763091 2.343737 18 C 4.049135 2.952101 5.346183 4.839484 2.279237 19 O 4.987338 4.107022 5.647733 5.647722 1.408509 20 H 3.356215 4.406923 3.704994 4.446777 2.244604 21 H 2.271543 2.524845 4.447107 3.705001 3.335651 22 O 4.732008 3.109508 6.290612 5.433481 3.406910 23 O 5.703906 5.598686 5.433428 6.290530 1.221229 16 17 18 19 20 16 C 0.000000 17 C 1.435389 0.000000 18 C 2.343730 1.490481 0.000000 19 O 2.368369 2.368384 1.408500 0.000000 20 H 1.095079 2.243560 3.335694 3.331257 0.000000 21 H 2.243545 1.095087 2.244601 3.331223 2.671277 22 O 3.553455 2.501324 1.221229 2.233984 4.521910 23 O 2.501309 3.553463 3.406905 2.233985 2.931196 21 22 23 21 H 0.000000 22 O 2.931195 0.000000 23 O 4.521865 4.438162 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617183 0.8622054 0.6530642 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0009025984 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.551048531822E-01 A.U. after 14 cycles Convg = 0.3458D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=3.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.70D-03 Max=6.86D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.65D-03 Max=2.86D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.05D-04 Max=5.42D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.59D-05 Max=5.72D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.21D-06 Max=6.53D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.20D-06 Max=9.61D-06 LinEq1: Iter= 8 NonCon= 49 RMS=2.04D-07 Max=2.17D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.13D-08 Max=4.14D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.06D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=7.08D-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 -0.001433466 0.004613772 0.003677315 2 6 -0.001434424 -0.004614746 0.003675140 3 6 -0.015505182 -0.004701172 -0.016357024 4 6 0.000773821 0.000094937 0.000088047 5 6 0.000773540 -0.000096080 0.000088369 6 6 -0.015505371 0.004703011 -0.016353949 7 1 0.001304433 -0.000267318 0.000510047 8 1 0.001304702 0.000267255 0.000509921 9 1 -0.000162332 -0.000181617 -0.000039723 10 1 0.000417299 -0.000084605 -0.000052352 11 1 0.000417168 0.000084465 -0.000052320 12 1 -0.000162217 0.000181274 -0.000039465 13 1 -0.000250705 0.000133628 0.000406333 14 1 -0.000250634 -0.000133735 0.000406231 15 6 0.001107708 0.000092158 -0.000127217 16 6 0.015162962 0.008520163 0.014285251 17 6 0.015163139 -0.008520213 0.014282461 18 6 0.001109473 -0.000092239 -0.000127723 19 8 0.001241770 -0.000000309 -0.002276967 20 1 -0.001646460 -0.000964248 -0.000959311 21 1 -0.001646728 0.000964946 -0.000959441 22 8 -0.000388699 0.000519333 -0.000292044 23 8 -0.000389797 -0.000518660 -0.000291579 ------------------------------------------------------------------- Cartesian Forces: Max 0.016357024 RMS 0.005611201 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.51765 # 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 0.924675 -0.685605 1.433873 2 6 0 0.924716 0.685331 1.434001 3 6 0 1.347706 1.345639 0.245417 4 6 0 2.485588 0.761681 -0.527040 5 6 0 2.485507 -0.761688 -0.527216 6 6 0 1.347576 -1.345721 0.245135 7 1 0 0.467192 -1.263222 2.250680 8 1 0 0.467244 1.262818 2.250907 9 1 0 1.229057 2.440726 0.178163 10 1 0 2.446717 1.142275 -1.582900 11 1 0 2.446565 -1.142029 -1.583163 12 1 0 1.228981 -2.440812 0.177773 13 1 0 3.451414 1.133387 -0.087333 14 1 0 3.451306 -1.133593 -0.087620 15 6 0 -1.381849 1.139694 -0.255279 16 6 0 -0.158646 0.724411 -1.001529 17 6 0 -0.158699 -0.724466 -1.001499 18 6 0 -1.381967 -1.139587 -0.255214 19 8 0 -2.070584 0.000097 0.202905 20 1 0 0.179379 1.327887 -1.851852 21 1 0 0.179121 -1.327969 -1.851894 22 8 0 -1.868367 -2.218693 0.046039 23 8 0 -1.868140 2.218862 0.045934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370937 0.000000 3 C 2.391094 1.423958 0.000000 4 C 2.894178 2.507555 1.494146 0.000000 5 C 2.507560 2.894185 2.516422 1.523369 0.000000 6 C 1.423972 2.391106 2.691360 2.516440 1.494158 7 H 1.100048 2.161747 3.406249 3.986212 3.470135 8 H 2.161745 1.100048 2.191817 3.470136 3.986224 9 H 3.382809 2.179716 1.103547 2.212548 3.511649 10 H 3.841702 3.409835 2.142878 1.123032 2.177394 11 H 3.409836 3.841686 3.277146 2.177391 1.123032 12 H 2.179711 3.382819 3.788916 3.511665 2.212538 13 H 3.465142 2.983189 2.140412 1.124424 2.172046 14 H 2.983202 3.465180 3.268430 2.172042 1.124422 15 C 3.391903 2.894884 2.782729 3.895358 4.318061 16 C 3.015446 2.665898 2.051803 2.686727 3.070018 17 C 2.665754 3.015456 2.847699 3.070179 2.686663 18 C 2.894773 3.391837 3.725331 4.318181 3.895401 19 O 3.310143 3.310131 3.673826 4.676701 4.676683 20 H 3.924997 3.430049 2.400800 2.719249 3.382190 21 H 3.429978 3.925099 3.593394 3.382553 2.719350 22 O 3.475274 4.261586 4.804929 5.307351 4.626847 23 O 4.261703 3.475412 3.338259 4.626729 5.307204 6 7 8 9 10 6 C 0.000000 7 H 2.191824 0.000000 8 H 3.406257 2.526040 0.000000 9 H 3.788893 4.312191 2.502817 0.000000 10 H 3.277185 4.939764 4.316355 2.503999 0.000000 11 H 2.142882 4.316360 4.939747 4.173814 2.284303 12 H 1.103552 2.502795 4.312193 4.881538 4.173890 13 H 3.268432 4.485044 3.793335 2.592006 1.801726 14 H 2.140421 3.793334 4.485100 4.217201 2.902522 15 C 3.725247 3.933547 3.116933 2.949132 4.052222 16 C 2.847512 3.862541 3.355587 2.502624 2.701947 17 C 2.051565 3.355393 3.862544 3.651836 3.257444 18 C 2.782669 3.116758 3.933417 4.452404 4.650641 19 O 3.673803 3.497094 3.497048 4.104255 4.989958 20 H 3.593079 4.860807 4.113360 2.541888 2.290766 21 H 2.400653 4.113185 4.860882 4.407556 3.363993 22 O 3.338265 3.350851 4.736818 5.596577 5.706969 23 O 4.804868 4.737044 3.351110 3.107947 4.736046 11 12 13 14 15 11 H 0.000000 12 H 2.504046 0.000000 13 H 2.902542 4.217155 0.000000 14 H 1.801728 2.591907 2.266981 0.000000 15 C 4.650408 4.452415 4.836184 5.343719 0.000000 16 C 3.257149 3.651699 3.746405 4.161630 1.491836 17 C 2.701869 2.502436 4.161759 3.746291 2.351176 18 C 4.052297 2.949189 5.343797 4.836181 2.279282 19 O 4.989903 4.104364 5.644559 5.644548 1.408180 20 H 3.363452 4.407282 3.722576 4.458352 2.240958 21 H 2.290871 2.541688 4.458683 3.722585 3.327938 22 O 4.736259 3.108096 6.289222 5.430859 3.406796 23 O 5.706682 5.596615 5.430807 6.289141 1.221397 16 17 18 19 20 16 C 0.000000 17 C 1.448877 0.000000 18 C 2.351168 1.491861 0.000000 19 O 2.372931 2.372948 1.408172 0.000000 20 H 1.096126 2.247120 3.327985 3.323761 0.000000 21 H 2.247103 1.096135 2.240954 3.323723 2.655856 22 O 3.561237 2.500603 1.221396 2.233501 4.513700 23 O 2.500586 3.561246 3.406792 2.233504 2.930488 21 22 23 21 H 0.000000 22 O 2.930487 0.000000 23 O 4.513650 4.437554 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636675 0.8642642 0.6540947 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1979890874 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.594813648787E-01 A.U. after 13 cycles Convg = 0.7887D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.41D-01 Max=3.53D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.63D-02 Max=2.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.61D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.40D-03 Max=1.79D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.11D-04 Max=4.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.69D-05 Max=6.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.35D-06 Max=8.53D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.16D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 43 RMS=1.89D-07 Max=1.60D-06 LinEq1: Iter= 9 NonCon= 6 RMS=4.28D-08 Max=4.59D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.89D-09 Max=7.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001861023 0.005475497 0.004524934 2 6 -0.001861578 -0.005476742 0.004522867 3 6 -0.022461307 -0.006992615 -0.022934498 4 6 0.000865028 0.000103905 0.000080290 5 6 0.000864368 -0.000105280 0.000080631 6 6 -0.022464870 0.006996112 -0.022933262 7 1 0.001912554 -0.000422301 0.000743112 8 1 0.001912762 0.000422155 0.000743168 9 1 -0.000247066 -0.000267983 -0.000095525 10 1 0.000636981 -0.000123431 -0.000079431 11 1 0.000636909 0.000123287 -0.000079391 12 1 -0.000246600 0.000267989 -0.000094989 13 1 -0.000410851 0.000214994 0.000638899 14 1 -0.000410896 -0.000215201 0.000638848 15 6 0.001771975 0.000106970 0.000136824 16 6 0.021661601 0.011257163 0.020508911 17 6 0.021664466 -0.011258452 0.020507715 18 6 0.001774279 -0.000107248 0.000136708 19 8 0.001755799 -0.000000431 -0.003505405 20 1 -0.002139150 -0.001316270 -0.001266399 21 1 -0.002139447 0.001317171 -0.001266292 22 8 -0.000606365 0.000796176 -0.000504151 23 8 -0.000607570 -0.000795464 -0.000503565 ------------------------------------------------------------------- Cartesian Forces: Max 0.022934498 RMS 0.007942518 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.77644 # 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 0.923641 -0.682538 1.436327 2 6 0 0.923681 0.682264 1.436455 3 6 0 1.334569 1.341506 0.232130 4 6 0 2.485997 0.761729 -0.527005 5 6 0 2.485916 -0.761736 -0.527180 6 6 0 1.334436 -1.341587 0.231848 7 1 0 0.480482 -1.266417 2.256071 8 1 0 0.480535 1.266013 2.256298 9 1 0 1.227195 2.439046 0.177274 10 1 0 2.451261 1.141452 -1.583467 11 1 0 2.451108 -1.141207 -1.583731 12 1 0 1.227122 -2.439132 0.176888 13 1 0 3.448385 1.134960 -0.082646 14 1 0 3.448276 -1.135167 -0.082933 15 6 0 -1.380739 1.139736 -0.255094 16 6 0 -0.146074 0.730692 -0.989459 17 6 0 -0.146125 -0.730747 -0.989428 18 6 0 -1.380855 -1.139628 -0.255029 19 8 0 -2.069822 0.000097 0.201310 20 1 0 0.165729 1.319691 -1.861291 21 1 0 0.165469 -1.319768 -1.861333 22 8 0 -1.868643 -2.218335 0.045795 23 8 0 -1.868416 2.218504 0.045690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364803 0.000000 3 C 2.390755 1.433117 0.000000 4 C 2.895089 2.510442 1.496067 0.000000 5 C 2.510446 2.895095 2.515111 1.523465 0.000000 6 C 1.433132 2.390767 2.683093 2.515132 1.496080 7 H 1.099674 2.159990 3.409848 3.985095 3.467414 8 H 2.159988 1.099675 2.198256 3.467414 3.985107 9 H 3.379593 2.182645 1.104143 2.212235 3.510789 10 H 3.844441 3.415301 2.140892 1.123170 2.176941 11 H 3.415302 3.844425 3.272290 2.176937 1.123169 12 H 2.182638 3.379601 3.782568 3.510804 2.212223 13 H 3.461923 2.981062 2.147083 1.123808 2.172881 14 H 2.981075 3.461961 3.271228 2.172877 1.123807 15 C 3.389949 2.894990 2.766043 3.894672 4.317482 16 C 3.004322 2.651750 2.014368 2.672569 3.060787 17 C 2.651606 3.004329 2.824694 3.060946 2.672504 18 C 2.894878 3.389882 3.710375 4.317601 3.894713 19 O 3.309393 3.309380 3.659263 4.676112 4.676093 20 H 3.931621 3.443245 2.397724 2.734098 3.390496 21 H 3.443174 3.931720 3.582145 3.390857 2.734198 22 O 3.476939 4.259634 4.792469 5.307709 4.627329 23 O 4.259753 3.477077 3.326108 4.627212 5.307563 6 7 8 9 10 6 C 0.000000 7 H 2.198264 0.000000 8 H 3.409857 2.532430 0.000000 9 H 3.782547 4.313865 2.501170 0.000000 10 H 3.272331 4.942050 4.317763 2.506451 0.000000 11 H 2.140896 4.317769 4.942034 4.173406 2.282660 12 H 1.104148 2.501147 4.313866 4.878178 4.173482 13 H 3.271233 4.477126 3.781001 2.588800 1.801878 14 H 2.147094 3.781001 4.477182 4.216148 2.903212 15 C 3.710290 3.944574 3.128479 2.945584 4.055711 16 C 2.824507 3.861927 3.348753 2.483063 2.695870 17 C 2.014126 3.348558 3.861929 3.646202 3.256444 18 C 2.765980 3.128302 3.944445 4.449238 4.653299 19 O 3.659239 3.511432 3.511387 4.101143 4.992826 20 H 3.581831 4.872340 4.129955 2.556445 2.309245 21 H 2.397576 4.129782 4.872414 4.405889 3.370409 22 O 3.326112 3.363013 4.748225 5.593987 5.710012 23 O 4.792407 4.748450 3.363272 3.106245 4.740654 11 12 13 14 15 11 H 0.000000 12 H 2.506498 0.000000 13 H 2.903231 4.216100 0.000000 14 H 1.801880 2.588697 2.270127 0.000000 15 C 4.653067 4.449252 4.832204 5.340805 0.000000 16 C 3.256152 3.646069 3.729058 4.150008 1.493655 17 C 2.695792 2.482878 4.150135 3.728942 2.358437 18 C 4.055786 2.945643 5.340883 4.832199 2.279364 19 O 4.992771 4.101254 5.640847 5.640836 1.407806 20 H 3.369870 4.405620 3.738120 4.468110 2.236921 21 H 2.309349 2.556253 4.468439 3.738128 3.319626 22 O 4.740866 3.106397 6.287437 5.427656 3.406644 23 O 5.709725 5.594028 5.427606 6.287357 1.221491 16 17 18 19 20 16 C 0.000000 17 C 1.461439 0.000000 18 C 2.358426 1.493682 0.000000 19 O 2.377500 2.377520 1.407798 0.000000 20 H 1.097375 2.249822 3.319677 3.315621 0.000000 21 H 2.249802 1.097385 2.236913 3.315579 2.639459 22 O 3.568719 2.500335 1.221491 2.232957 4.504806 23 O 2.500316 3.568731 3.406641 2.232960 2.929537 21 22 23 21 H 0.000000 22 O 2.929535 0.000000 23 O 4.504752 4.436839 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2657993 0.8664417 0.6551686 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4213442030 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.651657568789E-01 A.U. after 13 cycles Convg = 0.7227D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.35D-01 Max=3.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.47D-02 Max=2.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.35D-03 Max=4.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.24D-03 Max=9.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.39D-04 Max=2.26D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.38D-05 Max=4.98D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.66D-06 Max=6.70D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.06D-07 Max=7.17D-06 LinEq1: Iter= 8 NonCon= 34 RMS=1.02D-07 Max=6.66D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.33D-08 Max=1.03D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.56D-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 -0.002040262 0.005394410 0.004588987 2 6 -0.002040431 -0.005395753 0.004587354 3 6 -0.028127706 -0.009006610 -0.027742468 4 6 0.000646356 0.000092410 0.000022168 5 6 0.000645176 -0.000093898 0.000022425 6 6 -0.028133810 0.009011654 -0.027742444 7 1 0.002425468 -0.000550429 0.000892660 8 1 0.002425694 0.000550191 0.000892803 9 1 -0.000359865 -0.000374709 -0.000193923 10 1 0.000847014 -0.000146341 -0.000096199 11 1 0.000847014 0.000146187 -0.000096176 12 1 -0.000359310 0.000374798 -0.000193299 13 1 -0.000600247 0.000292596 0.000880408 14 1 -0.000600417 -0.000292907 0.000880444 15 6 0.002532275 0.000124360 0.000669957 16 6 0.026752870 0.012736506 0.025418260 17 6 0.026757556 -0.012738665 0.025418298 18 6 0.002535221 -0.000124884 0.000670222 19 8 0.002156830 -0.000000564 -0.004730941 20 1 -0.002357837 -0.001610974 -0.001290654 21 1 -0.002358041 0.001611922 -0.001290371 22 8 -0.000796134 0.001096985 -0.000784096 23 8 -0.000797415 -0.001096283 -0.000783414 ------------------------------------------------------------------- Cartesian Forces: Max 0.028133810 RMS 0.009725220 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 = 1.03524 # 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 0.922728 -0.680139 1.438296 2 6 0 0.922769 0.679864 1.438423 3 6 0 1.321095 1.337137 0.219010 4 6 0 2.486191 0.761762 -0.527011 5 6 0 2.486109 -0.761770 -0.527186 6 6 0 1.320959 -1.337215 0.218728 7 1 0 0.494292 -1.269733 2.261231 8 1 0 0.494346 1.269327 2.261460 9 1 0 1.224934 2.436967 0.175907 10 1 0 2.456220 1.140670 -1.584016 11 1 0 2.456068 -1.140426 -1.584280 12 1 0 1.224864 -2.437053 0.175525 13 1 0 3.444740 1.136693 -0.077360 14 1 0 3.444629 -1.136902 -0.077647 15 6 0 -1.379437 1.139786 -0.254653 16 6 0 -0.133357 0.736472 -0.977243 17 6 0 -0.133406 -0.736528 -0.977212 18 6 0 -1.379552 -1.139679 -0.254588 19 8 0 -2.069053 0.000097 0.199544 20 1 0 0.153463 1.311179 -1.868722 21 1 0 0.153202 -1.311250 -1.868762 22 8 0 -1.868935 -2.217924 0.045483 23 8 0 -1.868708 2.218093 0.045378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360003 0.000000 3 C 2.390555 1.441402 0.000000 4 C 2.895846 2.512752 1.498350 0.000000 5 C 2.512756 2.895852 2.513857 1.523531 0.000000 6 C 1.441417 2.390569 2.674351 2.513880 1.498365 7 H 1.099273 2.159059 3.413216 3.983582 3.464193 8 H 2.159057 1.099274 2.204476 3.464193 3.983594 9 H 3.376582 2.184642 1.104867 2.211600 3.509533 10 H 3.847248 3.420373 2.139629 1.123268 2.176479 11 H 3.420374 3.847232 3.267772 2.176475 1.123268 12 H 2.184634 3.376588 3.775667 3.509547 2.211587 13 H 3.458126 2.977688 2.153574 1.123199 2.173816 14 H 2.977701 3.458163 3.273877 2.173812 1.123197 15 C 3.387944 2.894509 2.748850 3.893604 4.316553 16 C 2.992814 2.637053 1.976677 2.658078 3.051046 17 C 2.636908 2.992819 2.801179 3.051203 2.658010 18 C 2.894396 3.387876 3.694916 4.316672 3.893643 19 O 3.308774 3.308762 3.644333 4.675282 4.675263 20 H 3.936176 3.453635 2.392209 2.746574 3.396773 21 H 3.453564 3.936272 3.568854 3.397132 2.746672 22 O 3.478232 4.258059 4.779629 5.307861 4.627607 23 O 4.258179 3.478371 3.313770 4.627491 5.307715 6 7 8 9 10 6 C 0.000000 7 H 2.204485 0.000000 8 H 3.413225 2.539060 0.000000 9 H 3.775646 4.315326 2.499334 0.000000 10 H 3.267815 4.944202 4.318934 2.508741 0.000000 11 H 2.139634 4.318940 4.944186 4.172732 2.281097 12 H 1.104874 2.499309 4.315326 4.874020 4.172808 13 H 3.273886 4.468225 3.767293 2.585033 1.801999 14 H 2.153587 3.767292 4.468281 4.214722 2.904039 15 C 3.694829 3.955542 3.139851 2.941226 4.059491 16 C 2.800992 3.860896 3.341727 2.463005 2.690252 17 C 1.976430 3.341531 3.860897 3.639484 3.255495 18 C 2.748783 3.139673 3.955413 4.445342 4.656234 19 O 3.644305 3.526154 3.526111 4.097468 4.996007 20 H 3.568540 4.881985 4.144436 2.568260 2.326546 21 H 2.392058 4.144262 4.882058 4.402092 3.375927 22 O 3.313772 3.375418 4.759892 5.590800 5.713351 23 O 4.779565 4.760116 3.375677 3.104120 4.745605 11 12 13 14 15 11 H 0.000000 12 H 2.508788 0.000000 13 H 2.904058 4.214672 0.000000 14 H 1.802002 2.584927 2.273595 0.000000 15 C 4.656003 4.445358 4.827434 5.337251 0.000000 16 C 3.255205 3.639354 3.711165 4.137728 1.495832 17 C 2.690174 2.462821 4.137852 3.711045 2.365425 18 C 4.059564 2.941286 5.337328 4.827426 2.279464 19 O 4.995952 4.097581 5.636528 5.636515 1.407393 20 H 3.375391 4.401828 3.751257 4.475805 2.232571 21 H 2.326650 2.568073 4.476133 3.751264 3.310877 22 O 4.745816 3.104275 6.285195 5.423812 3.406450 23 O 5.713066 5.590842 5.423764 6.285116 1.221537 16 17 18 19 20 16 C 0.000000 17 C 1.473000 0.000000 18 C 2.365412 1.495860 0.000000 19 O 2.382015 2.382037 1.407386 0.000000 20 H 1.098767 2.251707 3.310931 3.306998 0.000000 21 H 2.251685 1.098777 2.232561 3.306953 2.622429 22 O 3.575843 2.500500 1.221536 2.232352 4.495424 23 O 2.500480 3.575856 3.406447 2.232356 2.928386 21 22 23 21 H 0.000000 22 O 2.928383 0.000000 23 O 4.495366 4.436017 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2681457 0.8687562 0.6562955 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6745977310 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.718337709704E-01 A.U. after 13 cycles Convg = 0.4188D-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=3.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.35D-02 Max=2.10D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.00D-03 Max=4.46D-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=3.73D-05 Max=3.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.90D-06 Max=5.34D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.72D-07 Max=7.39D-06 LinEq1: Iter= 8 NonCon= 29 RMS=1.54D-07 Max=1.93D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.58D-08 Max=2.17D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.56D-09 Max=4.97D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002033787 0.004815675 0.004095630 2 6 -0.002033554 -0.004817019 0.004094479 3 6 -0.032674259 -0.010757311 -0.031148548 4 6 0.000180315 0.000068342 -0.000068903 5 6 0.000178610 -0.000069901 -0.000068752 6 6 -0.032682212 0.010763550 -0.031149285 7 1 0.002842186 -0.000650369 0.000965531 8 1 0.002842443 0.000650058 0.000965750 9 1 -0.000497984 -0.000490211 -0.000324009 10 1 0.001041486 -0.000152376 -0.000102473 11 1 0.001041549 0.000152203 -0.000102466 12 1 -0.000497443 0.000490383 -0.000323369 13 1 -0.000807210 0.000361376 0.001121607 14 1 -0.000807501 -0.000361792 0.001121729 15 6 0.003380515 0.000135311 0.001373976 16 6 0.030638240 0.013286453 0.029277691 17 6 0.030644154 -0.013289172 0.029278596 18 6 0.003384038 -0.000136085 0.001374550 19 8 0.002473003 -0.000000699 -0.005919445 20 1 -0.002354775 -0.001834024 -0.001120010 21 1 -0.002354842 0.001834949 -0.001119575 22 8 -0.000950804 0.001400987 -0.001111731 23 8 -0.000952170 -0.001400327 -0.001110975 ------------------------------------------------------------------- Cartesian Forces: Max 0.032682212 RMS 0.011075615 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.29403 # 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 0.921938 -0.678283 1.439790 2 6 0 0.921979 0.678008 1.439916 3 6 0 1.307341 1.332553 0.206069 4 6 0 2.486142 0.761780 -0.527056 5 6 0 2.486060 -0.761789 -0.527232 6 6 0 1.307202 -1.332628 0.205786 7 1 0 0.508498 -1.273125 2.266056 8 1 0 0.508554 1.272717 2.266286 9 1 0 1.222208 2.434516 0.174023 10 1 0 2.461563 1.139973 -1.584522 11 1 0 2.461412 -1.139730 -1.584785 12 1 0 1.222140 -2.434602 0.173643 13 1 0 3.440461 1.138554 -0.071475 14 1 0 3.440349 -1.138766 -0.071761 15 6 0 -1.377917 1.139837 -0.253954 16 6 0 -0.120555 0.741765 -0.964890 17 6 0 -0.120602 -0.741823 -0.964858 18 6 0 -1.378031 -1.139730 -0.253888 19 8 0 -2.068276 0.000097 0.197608 20 1 0 0.142772 1.302518 -1.874160 21 1 0 0.142511 -1.302585 -1.874198 22 8 0 -1.869237 -2.217462 0.045099 23 8 0 -1.869010 2.217632 0.044995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356291 0.000000 3 C 2.390411 1.448901 0.000000 4 C 2.896378 2.514479 1.500942 0.000000 5 C 2.514483 2.896383 2.512643 1.523569 0.000000 6 C 1.448917 2.390425 2.665181 2.512669 1.500959 7 H 1.098856 2.158794 3.416322 3.981632 3.460444 8 H 2.158792 1.098857 2.210461 3.460444 3.981644 9 H 3.373700 2.185851 1.105712 2.210676 3.507912 10 H 3.850060 3.425048 2.139049 1.123328 2.176042 11 H 3.425050 3.850045 3.263620 2.176038 1.123328 12 H 2.185842 3.373705 3.768257 3.507925 2.210661 13 H 3.453661 2.973072 2.159830 1.122603 2.174833 14 H 2.973083 3.453697 3.276328 2.174829 1.122601 15 C 3.385803 2.893441 2.731185 3.892103 4.315226 16 C 2.980908 2.621838 1.938830 2.643288 3.040832 17 C 2.621690 2.980911 2.777251 3.040988 2.643218 18 C 2.893326 3.385733 3.678990 4.315344 3.892140 19 O 3.308262 3.308250 3.629091 4.674187 4.674166 20 H 3.938646 3.461254 2.384214 2.756532 3.400967 21 H 3.461181 3.938740 3.553630 3.401323 2.756628 22 O 3.479209 4.256777 4.766463 5.307785 4.627651 23 O 4.256897 3.479349 3.301290 4.627537 5.307639 6 7 8 9 10 6 C 0.000000 7 H 2.210471 0.000000 8 H 3.416332 2.545842 0.000000 9 H 3.768237 4.316548 2.497328 0.000000 10 H 3.263665 4.946155 4.319790 2.510841 0.000000 11 H 2.139055 4.319797 4.946140 4.171842 2.279702 12 H 1.105719 2.497300 4.316546 4.869118 4.171917 13 H 3.276341 4.458324 3.752227 2.580782 1.802097 14 H 2.159845 3.752225 4.458378 4.212945 2.905016 15 C 3.678900 3.966282 3.150879 2.935985 4.063498 16 C 2.777063 3.859340 3.334394 2.442446 2.685116 17 C 1.938577 3.334195 3.859339 3.631710 3.254645 18 C 2.731114 3.150699 3.966154 4.440674 4.659411 19 O 3.629059 3.541093 3.541051 4.093194 4.999474 20 H 3.553318 4.889691 4.156679 2.577141 2.342457 21 H 2.384059 4.156503 4.889762 4.396235 3.380533 22 O 3.301290 3.387927 4.771678 5.586999 5.716980 23 O 4.766395 4.771901 3.388187 3.101502 4.750846 11 12 13 14 15 11 H 0.000000 12 H 2.510888 0.000000 13 H 2.905034 4.212893 0.000000 14 H 1.802099 2.580671 2.277320 0.000000 15 C 4.659182 4.440692 4.821832 5.333002 0.000000 16 C 3.254358 3.631583 3.692759 4.124817 1.498282 17 C 2.685038 2.442262 4.124938 3.692635 2.372102 18 C 4.063570 2.936046 5.333077 4.821820 2.279567 19 O 4.999419 4.093308 5.631578 5.631564 1.406951 20 H 3.380000 4.395975 3.761823 4.481352 2.228010 21 H 2.342558 2.576958 4.481678 3.761828 3.301865 22 O 4.751058 3.101659 6.282462 5.419312 3.406213 23 O 5.716696 5.587042 5.419268 6.282383 1.221550 16 17 18 19 20 16 C 0.000000 17 C 1.483588 0.000000 18 C 2.372086 1.498311 0.000000 19 O 2.386438 2.386463 1.406944 0.000000 20 H 1.100253 2.252892 3.301923 3.298068 0.000000 21 H 2.252868 1.100264 2.227997 3.298020 2.605103 22 O 3.582596 2.501050 1.221550 2.231691 4.485755 23 O 2.501028 3.582612 3.406211 2.231694 2.927090 21 22 23 21 H 0.000000 22 O 2.927086 0.000000 23 O 4.485693 4.435094 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707140 0.8712126 0.6574785 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9587469989 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.792488163763E-01 A.U. after 13 cycles Convg = 0.3226D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.27D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.27D-02 Max=1.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.63D-03 Max=4.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=9.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.98D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.63D-05 Max=3.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.13D-06 Max=6.70D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.17D-06 Max=9.43D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.81D-07 Max=2.05D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.55D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.87D-09 Max=1.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001914623 0.004087088 0.003292356 2 6 -0.001914013 -0.004088374 0.003291633 3 6 -0.036326472 -0.012256733 -0.033579139 4 6 -0.000453901 0.000038765 -0.000171304 5 6 -0.000456080 -0.000040386 -0.000171253 6 6 -0.036335443 0.012263763 -0.033580051 7 1 0.003176017 -0.000725978 0.000977652 8 1 0.003176309 0.000725611 0.000977935 9 1 -0.000649898 -0.000603138 -0.000469186 10 1 0.001215814 -0.000143523 -0.000098848 11 1 0.001215924 0.000143324 -0.000098857 12 1 -0.000649427 0.000603389 -0.000468568 13 1 -0.001020519 0.000418658 0.001353671 14 1 -0.001020920 -0.000419170 0.001353869 15 6 0.004280662 0.000135016 0.002162020 16 6 0.033593097 0.013296040 0.032364309 17 6 0.033599545 -0.013298949 0.032365552 18 6 0.004284648 -0.000136024 0.002162818 19 8 0.002735026 -0.000000837 -0.007047716 20 1 -0.002201359 -0.001989777 -0.000842062 21 1 -0.002201284 0.001990643 -0.000841519 22 8 -0.001065818 0.001693582 -0.001467060 23 8 -0.001067283 -0.001692990 -0.001466251 ------------------------------------------------------------------- Cartesian Forces: Max 0.036335443 RMS 0.012118656 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 = 1.55283 # 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 0.921264 -0.676851 1.440842 2 6 0 0.921305 0.676575 1.440968 3 6 0 1.293369 1.327789 0.193307 4 6 0 2.485842 0.761787 -0.527137 5 6 0 2.485758 -0.761796 -0.527312 6 6 0 1.293226 -1.327862 0.193024 7 1 0 0.522995 -1.276555 2.270474 8 1 0 0.523052 1.276145 2.270705 9 1 0 1.219003 2.431741 0.171632 10 1 0 2.467241 1.139391 -1.584960 11 1 0 2.467090 -1.139149 -1.585224 12 1 0 1.218938 -2.431825 0.171255 13 1 0 3.435558 1.140508 -0.065024 14 1 0 3.435444 -1.140722 -0.065309 15 6 0 -1.376172 1.139884 -0.253007 16 6 0 -0.107723 0.746621 -0.952413 17 6 0 -0.107767 -0.746679 -0.952382 18 6 0 -1.376284 -1.139778 -0.252941 19 8 0 -2.067486 0.000096 0.195509 20 1 0 0.133706 1.293845 -1.877743 21 1 0 0.133446 -1.293908 -1.877779 22 8 0 -1.869543 -2.216955 0.044642 23 8 0 -1.869317 2.217125 0.044538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353425 0.000000 3 C 2.390269 1.455737 0.000000 4 C 2.896640 2.515646 1.503792 0.000000 5 C 2.515649 2.896645 2.511464 1.523582 0.000000 6 C 1.455754 2.390283 2.655651 2.511492 1.503811 7 H 1.098431 2.159038 3.419167 3.979224 3.456157 8 H 2.159036 1.098432 2.216221 3.456158 3.979236 9 H 3.370888 2.186423 1.106666 2.209504 3.505976 10 H 3.852825 3.429338 2.139090 1.123352 2.175655 11 H 3.429340 3.852809 3.259843 2.175650 1.123352 12 H 2.186412 3.370891 3.760416 3.505988 2.209486 13 H 3.448493 2.967274 2.165822 1.122025 2.175911 14 H 2.967284 3.448527 3.278554 2.175907 1.122023 15 C 3.383468 2.891817 2.713107 3.890148 4.313483 16 C 2.968628 2.606162 1.900918 2.628244 3.030211 17 C 2.606012 2.968630 2.753035 3.030364 2.628172 18 C 2.891700 3.383397 3.662659 4.313600 3.890183 19 O 3.307830 3.307818 3.613602 4.672813 4.672792 20 H 3.939149 3.466292 2.373862 2.764013 3.403156 21 H 3.466217 3.939239 3.536682 3.403511 2.764105 22 O 3.479928 4.255710 4.753033 5.307468 4.627448 23 O 4.255831 3.480069 3.288713 4.627335 5.307322 6 7 8 9 10 6 C 0.000000 7 H 2.216232 0.000000 8 H 3.419178 2.552700 0.000000 9 H 3.760396 4.317525 2.495166 0.000000 10 H 3.259889 4.947853 4.320269 2.512744 0.000000 11 H 2.139097 4.320276 4.947839 4.170794 2.278540 12 H 1.106674 2.495136 4.317521 4.863566 4.170868 13 H 3.278570 4.447445 3.735869 2.576122 1.802178 14 H 2.165838 3.735865 4.447498 4.210849 2.906144 15 C 3.662567 3.976678 3.161446 2.929871 4.067668 16 C 2.752846 3.857207 3.326675 2.421428 2.680452 17 C 1.900660 3.326473 3.857206 3.622994 3.253934 18 C 2.713032 3.161264 3.976550 4.435259 4.662786 19 O 3.613567 3.556109 3.556069 4.088334 5.003180 20 H 3.536370 4.895529 4.166716 2.583141 2.356897 21 H 2.373704 4.166539 4.895599 4.388506 3.384271 22 O 3.288710 3.400429 4.783473 5.582618 5.720871 23 O 4.752963 4.783695 3.400689 3.098376 4.756313 11 12 13 14 15 11 H 0.000000 12 H 2.512790 0.000000 13 H 2.906161 4.210795 0.000000 14 H 1.802180 2.576007 2.281230 0.000000 15 C 4.662559 4.435279 4.815401 5.328043 0.000000 16 C 3.253650 3.622869 3.673887 4.111332 1.500929 17 C 2.680375 2.421244 4.111451 3.673760 2.378465 18 C 4.067739 2.929933 5.328118 4.815385 2.279662 19 O 5.003126 4.088449 5.626003 5.625987 1.406484 20 H 3.383742 4.388251 3.769840 4.484809 2.223331 21 H 2.356997 2.582961 4.485132 3.769842 3.292746 22 O 4.756524 3.098534 6.279226 5.414172 3.405933 23 O 5.720588 5.582662 5.414131 6.279148 1.221545 16 17 18 19 20 16 C 0.000000 17 C 1.493300 0.000000 18 C 2.378447 1.500959 0.000000 19 O 2.390752 2.390779 1.406478 0.000000 20 H 1.101807 2.253518 3.292806 3.288983 0.000000 21 H 2.253491 1.101818 2.223317 3.288932 2.587753 22 O 3.588999 2.501924 1.221545 2.230977 4.475968 23 O 2.501901 3.589017 3.405932 2.230981 2.925699 21 22 23 21 H 0.000000 22 O 2.925694 0.000000 23 O 4.475904 4.434080 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2734936 0.8738068 0.6587164 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2728503244 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.872426729762E-01 A.U. after 12 cycles Convg = 0.7797D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.24D-01 Max=2.82D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.21D-02 Max=2.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.26D-03 Max=3.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.95D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.66D-05 Max=3.65D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.48D-06 Max=7.53D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.24D-06 Max=8.98D-06 LinEq1: Iter= 8 NonCon= 23 RMS=1.78D-07 Max=1.77D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.38D-08 Max=1.40D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=1.45D-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 -0.001732018 0.003384548 0.002351807 2 6 -0.001731083 -0.003385747 0.002351388 3 6 -0.039228268 -0.013503046 -0.035304848 4 6 -0.001188788 0.000007899 -0.000270785 5 6 -0.001191351 -0.000009582 -0.000270818 6 6 -0.039237116 0.013510331 -0.035305092 7 1 0.003441633 -0.000782179 0.000944661 8 1 0.003441963 0.000781772 0.000944993 9 1 -0.000804326 -0.000705965 -0.000615558 10 1 0.001367613 -0.000122963 -0.000086332 11 1 0.001367751 0.000122729 -0.000086352 12 1 -0.000803945 0.000706272 -0.000614977 13 1 -0.001232093 0.000463869 0.001570465 14 1 -0.001232581 -0.000464466 0.001570721 15 6 0.005192035 0.000124588 0.002973421 16 6 0.035800202 0.013025671 0.034840381 17 6 0.035806218 -0.013028275 0.034841166 18 6 0.005196332 -0.000125792 0.002974338 19 8 0.002967708 -0.000000970 -0.008102726 20 1 -0.001959447 -0.002090355 -0.000519282 21 1 -0.001959251 0.002091151 -0.000518686 22 8 -0.001139801 0.001966813 -0.001834360 23 8 -0.001141388 -0.001966303 -0.001833523 ------------------------------------------------------------------- Cartesian Forces: Max 0.039237116 RMS 0.012927954 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.81163 # 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 0.920697 -0.675737 1.441497 2 6 0 0.920738 0.675461 1.441622 3 6 0 1.279234 1.322884 0.180720 4 6 0 2.485290 0.761782 -0.527246 5 6 0 2.485205 -0.761792 -0.527422 6 6 0 1.279089 -1.322954 0.180437 7 1 0 0.537718 -1.280003 2.274444 8 1 0 0.537776 1.279591 2.274676 9 1 0 1.215336 2.428695 0.168775 10 1 0 2.473206 1.138945 -1.585311 11 1 0 2.473055 -1.138704 -1.585575 12 1 0 1.215272 -2.428778 0.168401 13 1 0 3.430051 1.142525 -0.058046 14 1 0 3.429935 -1.142742 -0.058330 15 6 0 -1.374203 1.139925 -0.251828 16 6 0 -0.094907 0.751099 -0.939831 17 6 0 -0.094949 -0.751158 -0.939799 18 6 0 -1.374314 -1.139819 -0.251761 19 8 0 -2.066679 0.000096 0.193254 20 1 0 0.126202 1.285244 -1.879678 21 1 0 0.125942 -1.285305 -1.879711 22 8 0 -1.869847 -2.216405 0.044113 23 8 0 -1.869622 2.216575 0.044009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351199 0.000000 3 C 2.390103 1.462036 0.000000 4 C 2.896612 2.516290 1.506858 0.000000 5 C 2.516293 2.896617 2.510319 1.523574 0.000000 6 C 1.462055 2.390118 2.645837 2.510350 1.506879 7 H 1.098003 2.159661 3.421775 3.976353 3.451333 8 H 2.159659 1.098004 2.221775 3.451334 3.976365 9 H 3.368106 2.186495 1.107721 2.208128 3.503779 10 H 3.855505 3.433264 2.139689 1.123343 2.175333 11 H 3.433266 3.855491 3.256443 2.175329 1.123342 12 H 2.186481 3.368107 3.752228 3.503790 2.208108 13 H 3.442610 2.960372 2.171532 1.121467 2.177032 14 H 2.960380 3.442642 3.280544 2.177027 1.121465 15 C 3.380908 2.889681 2.694680 3.887741 4.311323 16 C 2.956016 2.590092 1.863018 2.612997 3.019254 17 C 2.589940 2.956016 2.728661 3.019407 2.612922 18 C 2.889562 3.380836 3.645993 4.311440 3.887773 19 O 3.307458 3.307447 3.597925 4.671157 4.671135 20 H 3.937877 3.469029 2.361386 2.769184 3.403505 21 H 3.468952 3.937964 3.518253 3.403857 2.769273 22 O 3.480442 4.254796 4.739403 5.306908 4.626990 23 O 4.254917 3.480584 3.276075 4.626879 5.306762 6 7 8 9 10 6 C 0.000000 7 H 2.221787 0.000000 8 H 3.421787 2.559594 0.000000 9 H 3.752209 4.318269 2.492859 0.000000 10 H 3.256490 4.949255 4.320321 2.514460 0.000000 11 H 2.139697 4.320328 4.949242 4.169645 2.277649 12 H 1.107730 2.492826 4.318264 4.857474 4.169719 13 H 3.280563 4.435621 3.718283 2.571117 1.802250 14 H 2.171549 3.718278 4.435673 4.208466 2.907421 15 C 3.645900 3.986670 3.171497 2.922935 4.071945 16 C 2.728472 3.854497 3.318531 2.400015 2.676242 17 C 1.862756 3.318328 3.854496 3.613482 3.253397 18 C 2.694602 3.171314 3.986543 4.429158 4.666319 19 O 3.597887 3.571119 3.571081 4.082930 5.007078 20 H 3.517943 4.899649 4.174696 2.586476 2.369912 21 H 2.361223 4.174517 4.899718 4.379140 3.387226 22 O 3.276071 3.412858 4.795212 5.577711 5.724990 23 O 4.739331 4.795433 3.413119 3.094758 4.761945 11 12 13 14 15 11 H 0.000000 12 H 2.514506 0.000000 13 H 2.907437 4.208412 0.000000 14 H 1.802252 2.570997 2.285267 0.000000 15 C 4.666094 4.429178 4.808161 5.322382 0.000000 16 C 3.253117 3.613360 3.654598 4.097339 1.503706 17 C 2.676166 2.399832 4.097456 3.654467 2.384532 18 C 4.072015 2.922996 5.322456 4.808142 2.279745 19 O 5.007024 4.083045 5.619816 5.619799 1.405998 20 H 3.386701 4.378889 3.775464 4.486321 2.218610 21 H 2.370010 2.586297 4.486641 3.775463 3.283623 22 O 4.762156 3.094918 6.275490 5.408414 3.405613 23 O 5.724708 5.577755 5.408376 6.275411 1.221530 16 17 18 19 20 16 C 0.000000 17 C 1.502258 0.000000 18 C 2.384511 1.503738 0.000000 19 O 2.394948 2.394977 1.405993 0.000000 20 H 1.103410 2.253712 3.283686 3.279845 0.000000 21 H 2.253684 1.103422 2.218593 3.279791 2.570549 22 O 3.595086 2.503058 1.221529 2.230216 4.466177 23 O 2.503033 3.595106 3.405612 2.230221 2.924254 21 22 23 21 H 0.000000 22 O 2.924248 0.000000 23 O 4.466110 4.432981 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764640 0.8765299 0.6600056 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6149676761 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.956789143324E-01 A.U. after 12 cycles Convg = 0.6339D-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=4.91D-03 Max=3.47D-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=6.66D-06 Max=7.57D-05 LinEq1: Iter= 7 NonCon= 54 RMS=1.22D-06 Max=8.45D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.66D-07 Max=1.48D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.18D-08 Max=1.32D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=1.56D-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 -0.001511695 0.002769922 0.001377556 2 6 -0.001510516 -0.002771023 0.001377275 3 6 -0.041408344 -0.014470245 -0.036426476 4 6 -0.001972724 -0.000022265 -0.000359301 5 6 -0.001975518 0.000020500 -0.000359389 6 6 -0.041415519 0.014477059 -0.036424869 7 1 0.003650456 -0.000823053 0.000879118 8 1 0.003650830 0.000822619 0.000879480 9 1 -0.000952356 -0.000793381 -0.000753419 10 1 0.001495788 -0.000093799 -0.000065998 11 1 0.001495925 0.000093524 -0.000066024 12 1 -0.000952060 0.000793706 -0.000752871 13 1 -0.001436024 0.000497365 0.001767961 14 1 -0.001436561 -0.000498029 0.001768245 15 6 0.006077465 0.000107599 0.003768633 16 6 0.037313187 0.012600545 0.036741428 17 6 0.037317463 -0.012602174 0.036740642 18 6 0.006081915 -0.000108957 0.003769537 19 8 0.003186982 -0.000001073 -0.009076410 20 1 -0.001674448 -0.002147797 -0.000191733 21 1 -0.001674168 0.002148533 -0.000191151 22 8 -0.001174170 0.002215794 -0.002201537 23 8 -0.001175908 -0.002215369 -0.002200697 ------------------------------------------------------------------- Cartesian Forces: Max 0.041415519 RMS 0.013522805 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 = 2.07044 # 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 0.920230 -0.674863 1.441799 2 6 0 0.920271 0.674586 1.441925 3 6 0 1.264986 1.317875 0.168301 4 6 0 2.484489 0.761767 -0.527379 5 6 0 2.484403 -0.761778 -0.527555 6 6 0 1.264839 -1.317943 0.168019 7 1 0 0.552662 -1.283465 2.277958 8 1 0 0.552722 1.283052 2.278192 9 1 0 1.211230 2.425432 0.165495 10 1 0 2.479428 1.138646 -1.585558 11 1 0 2.479278 -1.138406 -1.585822 12 1 0 1.211167 -2.425514 0.165122 13 1 0 3.423948 1.144584 -0.050561 14 1 0 3.423829 -1.144804 -0.050844 15 6 0 -1.372014 1.139959 -0.250428 16 6 0 -0.082148 0.755258 -0.927156 17 6 0 -0.082189 -0.755318 -0.927125 18 6 0 -1.372123 -1.139854 -0.250361 19 8 0 -2.065847 0.000096 0.190844 20 1 0 0.120124 1.276745 -1.880190 21 1 0 0.119866 -1.276803 -1.880221 22 8 0 -1.870145 -2.215816 0.043510 23 8 0 -1.869920 2.215986 0.043407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349450 0.000000 3 C 2.389908 1.467913 0.000000 4 C 2.896287 2.516453 1.510104 0.000000 5 C 2.516456 2.896291 2.509213 1.523545 0.000000 6 C 1.467932 2.389924 2.635818 2.509247 1.510126 7 H 1.097572 2.160568 3.424183 3.973015 3.445967 8 H 2.160567 1.097573 2.227145 3.445968 3.973027 9 H 3.365333 2.186182 1.108864 2.206591 3.501370 10 H 3.858083 3.436855 2.140797 1.123301 2.175087 11 H 3.436858 3.858069 3.253424 2.175083 1.123300 12 H 2.186167 3.365333 3.743777 3.501381 2.206570 13 H 3.436005 2.952424 2.176935 1.120931 2.178183 14 H 2.952429 3.436036 3.282288 2.178178 1.120930 15 C 3.378105 2.887075 2.675959 3.884886 4.308753 16 C 2.943120 2.573693 1.825194 2.597592 3.008033 17 C 2.573542 2.943119 2.704249 3.008185 2.597517 18 C 2.886954 3.378032 3.629057 4.308869 3.884916 19 O 3.307130 3.307120 3.582108 4.669212 4.669189 20 H 3.935042 3.469766 2.347065 2.772277 3.402207 21 H 3.469687 3.935127 3.498585 3.402556 2.772362 22 O 3.480795 4.253988 4.725631 5.306105 4.626276 23 O 4.254109 3.480938 3.263409 4.626167 5.305959 6 7 8 9 10 6 C 0.000000 7 H 2.227157 0.000000 8 H 3.424196 2.566518 0.000000 9 H 3.743760 4.318811 2.490413 0.000000 10 H 3.253473 4.950334 4.319909 2.516015 0.000000 11 H 2.140806 4.319917 4.950321 4.168452 2.277052 12 H 1.108874 2.490377 4.318805 4.850946 4.168525 13 H 3.282311 4.422862 3.699487 2.565808 1.802323 14 H 2.176951 3.699479 4.422912 4.205827 2.908846 15 C 3.628963 3.996260 3.181038 2.915232 4.076294 16 C 2.704061 3.851251 3.309968 2.378275 2.672479 17 C 1.824930 3.309763 3.851249 3.603320 3.253077 18 C 2.675878 3.180852 3.996134 4.422433 4.669984 19 O 3.582068 3.586107 3.586071 4.077024 5.011129 20 H 3.498276 4.902240 4.180828 2.587435 2.381637 21 H 2.346900 4.180647 4.902308 4.368360 3.389506 22 O 3.263403 3.425205 4.806887 5.572336 5.729316 23 O 4.725557 4.807107 3.425467 3.090673 4.767705 11 12 13 14 15 11 H 0.000000 12 H 2.516060 0.000000 13 H 2.908860 4.205772 0.000000 14 H 1.802325 2.565684 2.289388 0.000000 15 C 4.669761 4.422454 4.800126 5.316021 0.000000 16 C 3.252799 3.603199 3.634927 4.082895 1.506556 17 C 2.672405 2.378094 4.083011 3.634794 2.390322 18 C 4.076364 2.915293 5.316095 4.800103 2.279813 19 O 5.011076 4.077139 5.613018 5.612998 1.405494 20 H 3.388984 4.368112 3.778923 4.486075 2.213890 21 H 2.381732 2.587258 4.486393 3.778917 3.274548 22 O 4.767915 3.090833 6.271248 5.402049 3.405255 23 O 5.729035 5.572381 5.402015 6.271169 1.221508 16 17 18 19 20 16 C 0.000000 17 C 1.510575 0.000000 18 C 2.390301 1.506588 0.000000 19 O 2.399011 2.399042 1.405489 0.000000 20 H 1.105050 2.253562 3.274613 3.270700 0.000000 21 H 2.253533 1.105063 2.213872 3.270645 2.553548 22 O 3.600890 2.504392 1.221508 2.229410 4.456431 23 O 2.504366 3.600911 3.405255 2.229415 2.922785 21 22 23 21 H 0.000000 22 O 2.922778 0.000000 23 O 4.456362 4.431801 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2796019 0.8793724 0.6613426 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9829768242 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.104420508112 A.U. after 12 cycles Convg = 0.7538D-08 -V/T = 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.20D-01 Max=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.14D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.59D-03 Max=3.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.98D-04 Max=7.41D-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=6.64D-06 Max=6.64D-05 LinEq1: Iter= 7 NonCon= 50 RMS=1.15D-06 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.53D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.99D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.27D-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 -0.001262785 0.002250225 0.000429792 2 6 -0.001261500 -0.002251242 0.000429413 3 6 -0.042785255 -0.015102738 -0.036911357 4 6 -0.002765911 -0.000050750 -0.000431657 5 6 -0.002768730 0.000048878 -0.000431759 6 6 -0.042788808 0.015108143 -0.036906450 7 1 0.003809426 -0.000851016 0.000790457 8 1 0.003809847 0.000850578 0.000790818 9 1 -0.001087128 -0.000860409 -0.000876171 10 1 0.001599368 -0.000058519 -0.000038568 11 1 0.001599474 0.000058192 -0.000038593 12 1 -0.001086895 0.000860695 -0.000875637 13 1 -0.001627051 0.000519283 0.001942850 14 1 -0.001627585 -0.000519988 0.001943124 15 6 0.006902848 0.000088258 0.004521256 16 6 0.038066585 0.012047727 0.037995119 17 6 0.038067505 -0.012047550 0.037991385 18 6 0.006907244 -0.000089681 0.004521973 19 8 0.003399251 -0.000001135 -0.009960528 20 1 -0.001377069 -0.002170532 0.000115279 21 1 -0.001376752 0.002171239 0.000115760 22 8 -0.001172076 0.002436101 -0.002558663 23 8 -0.001174005 -0.002435761 -0.002557844 ------------------------------------------------------------------- Cartesian Forces: Max 0.042788808 RMS 0.013878766 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 = 2.32926 # 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 0.919858 -0.674167 1.441789 2 6 0 0.919900 0.673890 1.441915 3 6 0 1.250664 1.312802 0.156044 4 6 0 2.483440 0.761744 -0.527531 5 6 0 2.483354 -0.761755 -0.527706 6 6 0 1.250516 -1.312869 0.155764 7 1 0 0.567894 -1.286957 2.281030 8 1 0 0.567955 1.286542 2.281266 9 1 0 1.206696 2.421998 0.161823 10 1 0 2.485905 1.138501 -1.585683 11 1 0 2.485756 -1.138263 -1.585947 12 1 0 1.206634 -2.422079 0.161453 13 1 0 3.417232 1.146673 -0.042558 14 1 0 3.417112 -1.146896 -0.042839 15 6 0 -1.369601 1.139987 -0.248811 16 6 0 -0.069487 0.759143 -0.914401 17 6 0 -0.069529 -0.759202 -0.914372 18 6 0 -1.369709 -1.139882 -0.248744 19 8 0 -2.064976 0.000096 0.188265 20 1 0 0.115301 1.268329 -1.879495 21 1 0 0.115044 -1.268384 -1.879524 22 8 0 -1.870433 -2.215185 0.042831 23 8 0 -1.870208 2.215355 0.042728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348058 0.000000 3 C 2.389691 1.473458 0.000000 4 C 2.895661 2.516166 1.513498 0.000000 5 C 2.516168 2.895665 2.508152 1.523499 0.000000 6 C 1.473477 2.389708 2.625670 2.508189 1.513521 7 H 1.097140 2.161700 3.426440 3.969195 3.440033 8 H 2.161698 1.097141 2.232342 3.440034 3.969206 9 H 3.362563 2.185582 1.110082 2.204933 3.498799 10 H 3.860552 3.440143 2.142385 1.123227 2.174924 11 H 3.440147 3.860538 3.250800 2.174920 1.123226 12 H 2.185566 3.362563 3.735145 3.498809 2.204910 13 H 3.428647 2.943441 2.181985 1.120418 2.179357 14 H 2.943445 3.428676 3.283773 2.179352 1.120417 15 C 3.375042 2.884028 2.656983 3.881582 4.305771 16 C 2.929986 2.557026 1.787509 2.582075 2.996608 17 C 2.556876 2.929985 2.679906 2.996760 2.582000 18 C 2.883906 3.374968 3.611906 4.305887 3.881609 19 O 3.306840 3.306830 3.566189 4.666965 4.666941 20 H 3.930844 3.468789 2.331189 2.773538 3.399448 21 H 3.468709 3.930926 3.477885 3.399794 2.773621 22 O 3.481027 4.253252 4.711768 5.305057 4.625303 23 O 4.253373 3.481170 3.250736 4.625196 5.304911 6 7 8 9 10 6 C 0.000000 7 H 2.232353 0.000000 8 H 3.426453 2.573499 0.000000 9 H 3.735129 4.319196 2.487828 0.000000 10 H 3.250852 4.951069 4.318998 2.517443 0.000000 11 H 2.142396 4.319007 4.951058 4.167271 2.276764 12 H 1.110093 2.487791 4.319189 4.844077 4.167343 13 H 3.283799 4.409121 3.679415 2.560214 1.802408 14 H 2.182001 3.679406 4.409170 4.202955 2.910422 15 C 3.611813 4.005501 3.190124 2.906799 4.080706 16 C 2.679719 3.847540 3.301026 2.356266 2.669187 17 C 1.787248 3.300822 3.847539 3.592628 3.253026 18 C 2.656902 3.189936 4.005375 4.415135 4.673777 19 O 3.566149 3.601135 3.601100 4.070645 5.015315 20 H 3.477581 4.903498 4.185350 2.586324 2.392267 21 H 2.331024 4.185168 4.903565 4.356342 3.391227 22 O 3.250731 3.437525 4.818550 5.566539 5.733843 23 O 4.711694 4.818768 3.437788 3.086134 4.773580 11 12 13 14 15 11 H 0.000000 12 H 2.517488 0.000000 13 H 2.910435 4.202899 0.000000 14 H 1.802410 2.560086 2.293570 0.000000 15 C 4.673556 4.415157 4.791279 5.308943 0.000000 16 C 3.252751 3.592509 3.614900 4.068043 1.509420 17 C 2.669115 2.356088 4.068159 3.614766 2.395846 18 C 4.080774 2.906860 5.309016 4.791252 2.279868 19 O 5.015262 4.070760 5.605580 5.605559 1.404968 20 H 3.390709 4.356097 3.780461 4.484258 2.209194 21 H 2.392361 2.586149 4.484572 3.780452 3.265524 22 O 4.773789 3.086295 6.266481 5.395064 3.404859 23 O 5.733564 5.566583 5.395033 6.266403 1.221483 16 17 18 19 20 16 C 0.000000 17 C 1.518345 0.000000 18 C 2.395824 1.509452 0.000000 19 O 2.402916 2.402947 1.404964 0.000000 20 H 1.106717 2.253110 3.265591 3.261542 0.000000 21 H 2.253082 1.106730 2.209174 3.261485 2.536713 22 O 3.606429 2.505870 1.221482 2.228557 4.446724 23 O 2.505843 3.606449 3.404860 2.228562 2.921309 21 22 23 21 H 0.000000 22 O 2.921302 0.000000 23 O 4.446652 4.430540 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2828862 0.8823273 0.6627247 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3751686417 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.113305279546 A.U. after 12 cycles Convg = 0.6996D-08 -V/T = 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.19D-01 Max=2.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.12D-02 Max=2.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.30D-03 Max=3.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.55D-04 Max=6.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.43D-05 Max=3.23D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.46D-06 Max=4.84D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.07D-06 Max=7.28D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.41D-07 Max=8.84D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.82D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.08D-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 -0.000983381 0.001812130 -0.000453486 2 6 -0.000982134 -0.001813081 -0.000454242 3 6 -0.043185969 -0.015315723 -0.036632373 4 6 -0.003534814 -0.000076680 -0.000482604 5 6 -0.003537377 0.000074651 -0.000482653 6 6 -0.043183756 0.015318637 -0.036622606 7 1 0.003920807 -0.000866550 0.000685761 8 1 0.003921279 0.000866132 0.000686079 9 1 -0.001202777 -0.000901068 -0.000978793 10 1 0.001676576 -0.000018891 -0.000004427 11 1 0.001676610 0.000018505 -0.000004447 12 1 -0.001202559 0.000901242 -0.000978238 13 1 -0.001799088 0.000528817 0.002091253 14 1 -0.001799541 -0.000529527 0.002091463 15 6 0.007633318 0.000070777 0.005210979 16 6 0.037899990 0.011331606 0.038445197 17 6 0.037895827 -0.011328693 0.038437043 18 6 0.007637419 -0.000072147 0.005211291 19 8 0.003601129 -0.000001142 -0.010742533 20 1 -0.001087374 -0.002162233 0.000384464 21 1 -0.001087071 0.002162960 0.000384749 22 8 -0.001137469 0.002621895 -0.002896317 23 8 -0.001139645 -0.002621617 -0.002895558 ------------------------------------------------------------------- Cartesian Forces: Max 0.043185969 RMS 0.013939192 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= -0.0026723338 Current lowest Hessian eigenvalue = 0.0002639346 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 = 2.58808 # 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 0.919585 -0.673606 1.441497 2 6 0 0.919628 0.673329 1.441622 3 6 0 1.236301 1.307705 0.143948 4 6 0 2.482135 0.761713 -0.527695 5 6 0 2.482048 -0.761724 -0.527871 6 6 0 1.236156 -1.307772 0.143673 7 1 0 0.583567 -1.290508 2.283687 8 1 0 0.583631 1.290092 2.283924 9 1 0 1.201722 2.418439 0.157768 10 1 0 2.492674 1.138522 -1.585666 11 1 0 2.492524 -1.138285 -1.585930 12 1 0 1.201661 -2.418520 0.157400 13 1 0 3.409848 1.148788 -0.033970 14 1 0 3.409727 -1.149014 -0.034251 15 6 0 -1.366950 1.140010 -0.246966 16 6 0 -0.056976 0.762781 -0.901575 17 6 0 -0.057019 -0.762838 -0.901549 18 6 0 -1.367056 -1.139905 -0.246900 19 8 0 -2.064053 0.000095 0.185490 20 1 0 0.111555 1.259934 -1.877783 21 1 0 0.111299 -1.259986 -1.877812 22 8 0 -1.870711 -2.214509 0.042066 23 8 0 -1.870487 2.214679 0.041963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346935 0.000000 3 C 2.389464 1.478741 0.000000 4 C 2.894723 2.515443 1.517009 0.000000 5 C 2.515446 2.894726 2.507143 1.523437 0.000000 6 C 1.478760 2.389481 2.615477 2.507183 1.517033 7 H 1.096704 2.163022 3.428594 3.964851 3.433468 8 H 2.163021 1.096705 2.237361 3.433469 3.964862 9 H 3.359807 2.184781 1.111358 2.203194 3.496109 10 H 3.862917 3.443160 2.144449 1.123119 2.174851 11 H 3.443164 3.862903 3.248606 2.174846 1.123119 12 H 2.184764 3.359806 3.726411 3.496119 2.203171 13 H 3.420458 2.933366 2.186599 1.119930 2.180553 14 H 2.933368 3.420487 3.284966 2.180548 1.119929 15 C 3.371699 2.880549 2.637774 3.877805 4.302358 16 C 2.916653 2.540143 1.750036 2.566490 2.985031 17 C 2.539997 2.916653 2.655729 2.985185 2.566418 18 C 2.880425 3.371624 3.594584 4.302473 3.877831 19 O 3.306588 3.306579 3.550198 4.664388 4.664364 20 H 3.925444 3.466344 2.314030 2.773195 3.395380 21 H 3.466263 3.925525 3.456325 3.395724 2.773275 22 O 3.481169 4.252571 4.697861 5.303753 4.624059 23 O 4.252692 3.481314 3.238076 4.623953 5.303607 6 7 8 9 10 6 C 0.000000 7 H 2.237372 0.000000 8 H 3.428609 2.580600 0.000000 9 H 3.726397 4.319484 2.485104 0.000000 10 H 3.248661 4.951441 4.317539 2.518791 0.000000 11 H 2.144461 4.317549 4.951430 4.166166 2.276806 12 H 1.111369 2.485065 4.319475 4.836959 4.166238 13 H 3.284994 4.394266 3.657883 2.554330 1.802519 14 H 2.186612 3.657873 4.394314 4.199867 2.912163 15 C 3.594494 4.014491 3.198858 2.897631 4.085194 16 C 2.655545 3.843460 3.291783 2.334038 2.666435 17 C 1.749784 3.291583 3.843461 3.581495 3.253325 18 C 2.637696 3.198669 4.014366 4.407289 4.677717 19 O 3.550160 3.616349 3.616317 4.063796 5.019638 20 H 3.456027 4.903610 4.188505 2.583421 2.402041 21 H 2.313868 4.188322 4.903676 4.343204 3.392511 22 O 3.238073 3.449945 4.830316 5.560346 5.738594 23 O 4.697790 4.830533 3.450209 3.081135 4.779588 11 12 13 14 15 11 H 0.000000 12 H 2.518835 0.000000 13 H 2.912176 4.199810 0.000000 14 H 1.802521 2.554198 2.297802 0.000000 15 C 4.677498 4.407313 4.781553 5.301086 0.000000 16 C 3.253051 3.581378 3.594525 4.052806 1.512232 17 C 2.666366 2.333866 4.052923 3.594393 2.401088 18 C 4.085262 2.897693 5.301158 4.781522 2.279915 19 O 5.019585 4.063911 5.597433 5.597410 1.404413 20 H 3.391997 4.342963 3.780309 4.481024 2.204523 21 H 2.402132 2.583250 4.481336 3.780298 3.256510 22 O 4.779796 3.081297 6.261139 5.387404 3.404425 23 O 5.738316 5.560391 5.387377 6.261062 1.221452 16 17 18 19 20 16 C 0.000000 17 C 1.525619 0.000000 18 C 2.401067 1.512264 0.000000 19 O 2.406607 2.406637 1.404409 0.000000 20 H 1.108399 2.252345 3.256578 3.252316 0.000000 21 H 2.252319 1.108412 2.204502 3.252257 2.519920 22 O 3.611696 2.507436 1.221452 2.227650 4.436999 23 O 2.507408 3.611716 3.404427 2.227656 2.919838 21 22 23 21 H 0.000000 22 O 2.919831 0.000000 23 O 4.436926 4.429189 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2863006 0.8853925 0.6641517 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7906512979 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.122128868426 A.U. after 12 cycles Convg = 0.5630D-08 -V/T = 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.18D-01 Max=2.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.10D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=3.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.16D-04 Max=5.43D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.82D-05 Max=2.63D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.06D-06 Max=4.55D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.98D-07 Max=6.50D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.30D-07 Max=8.52D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.65D-08 Max=9.42D-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 -0.000663478 0.001437729 -0.001242410 2 6 -0.000662463 -0.001438653 -0.001243859 3 6 -0.042370614 -0.015000353 -0.035401974 4 6 -0.004246568 -0.000098453 -0.000504772 5 6 -0.004248530 0.000096205 -0.000504683 6 6 -0.042360684 0.014999691 -0.035386014 7 1 0.003982079 -0.000867963 0.000570649 8 1 0.003982599 0.000867599 0.000570869 9 1 -0.001293179 -0.000907860 -0.001056324 10 1 0.001724086 0.000023859 0.000036366 11 1 0.001724007 -0.000024314 0.000036358 12 1 -0.001292925 0.000907845 -0.001055708 13 1 -0.001943982 0.000523696 0.002207424 14 1 -0.001944258 -0.000524368 0.002207506 15 6 0.008228089 0.000059495 0.005817735 16 6 0.036587643 0.010380793 0.037875122 17 6 0.036576962 -0.010374283 0.037861321 18 6 0.008231641 -0.000060666 0.005817373 19 8 0.003778718 -0.000001069 -0.011401548 20 1 -0.000818837 -0.002121711 0.000601900 21 1 -0.000818602 0.002122528 0.000601886 22 8 -0.001074608 0.002764240 -0.003203937 23 8 -0.001077091 -0.002763985 -0.003203281 ------------------------------------------------------------------- Cartesian Forces: Max 0.042370614 RMS 0.013626132 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 = 2.84690 # 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 0.919423 -0.673148 1.440939 2 6 0 0.919466 0.672870 1.441064 3 6 0 1.221934 1.302635 0.132025 4 6 0 2.480550 0.761673 -0.527867 5 6 0 2.480463 -0.761686 -0.528043 6 6 0 1.221793 -1.302702 0.131756 7 1 0 0.599949 -1.294167 2.285966 8 1 0 0.600015 1.293750 2.286203 9 1 0 1.196258 2.414803 0.153309 10 1 0 2.499817 1.138726 -1.585472 11 1 0 2.499666 -1.138491 -1.585736 12 1 0 1.196198 -2.414884 0.152943 13 1 0 3.401684 1.150926 -0.024663 14 1 0 3.401561 -1.151154 -0.024944 15 6 0 -1.364026 1.140031 -0.244862 16 6 0 -0.044684 0.766175 -0.888682 17 6 0 -0.044733 -0.766229 -0.888662 18 6 0 -1.364131 -1.139927 -0.244795 19 8 0 -2.063056 0.000095 0.182461 20 1 0 0.108714 1.251461 -1.875213 21 1 0 0.108459 -1.251509 -1.875243 22 8 0 -1.870979 -2.213779 0.041199 23 8 0 -1.870756 2.213949 0.041096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346018 0.000000 3 C 2.389244 1.483804 0.000000 4 C 2.893446 2.514271 1.520596 0.000000 5 C 2.514274 2.893448 2.506193 1.523359 0.000000 6 C 1.483822 2.389262 2.605337 2.506236 1.520619 7 H 1.096266 2.164529 3.430701 3.959898 3.426151 8 H 2.164527 1.096267 2.242175 3.426151 3.959909 9 H 3.357093 2.183863 1.112668 2.201419 3.493351 10 H 3.865191 3.445933 2.147009 1.122973 2.174879 11 H 3.445937 3.865176 3.246906 2.174874 1.122973 12 H 2.183846 3.357092 3.717668 3.493363 2.201395 13 H 3.411284 2.922037 2.190634 1.119473 2.181771 14 H 2.922040 3.411311 3.285802 2.181766 1.119471 15 C 3.368038 2.876616 2.618334 3.873501 4.298466 16 C 2.903151 2.523095 1.712879 2.550885 2.973346 17 C 2.522955 2.903155 2.631814 2.973502 2.550819 18 C 2.876492 3.367962 3.577127 4.298580 3.873525 19 O 3.306388 3.306379 3.534163 4.661429 4.661404 20 H 3.918959 3.462626 2.295840 2.771433 3.390106 21 H 3.462546 3.919038 3.434036 3.390449 2.771512 22 O 3.481259 4.251935 4.683966 5.302166 4.622517 23 O 4.252057 3.481404 3.225445 4.622412 5.302021 6 7 8 9 10 6 C 0.000000 7 H 2.242183 0.000000 8 H 3.430716 2.587917 0.000000 9 H 3.717656 4.319754 2.482238 0.000000 10 H 3.246966 4.951414 4.315455 2.520118 0.000000 11 H 2.147023 4.315465 4.951403 4.165219 2.277217 12 H 1.112679 2.482198 4.319745 4.829688 4.165292 13 H 3.285830 4.378037 3.634536 2.548129 1.802675 14 H 2.190642 3.634528 4.378084 4.196569 2.914094 15 C 3.577044 4.023383 3.207394 2.887670 4.089806 16 C 2.631636 3.839134 3.282357 2.311635 2.664356 17 C 1.712642 3.282163 3.839138 3.569976 3.254095 18 C 2.618261 3.207204 4.023258 4.398885 4.681855 19 O 3.534131 3.632003 3.631972 4.056451 5.024129 20 H 3.433748 4.902749 4.190531 2.578956 2.411230 21 H 2.295687 4.190351 4.902816 4.328992 3.393491 22 O 3.225446 3.462680 4.842377 5.553764 5.743624 23 O 4.683900 4.842593 3.462944 3.075631 4.785785 11 12 13 14 15 11 H 0.000000 12 H 2.520162 0.000000 13 H 2.914106 4.196512 0.000000 14 H 1.802678 2.547996 2.302080 0.000000 15 C 4.681637 4.398911 4.770806 5.292326 0.000000 16 C 3.253822 3.569861 3.573795 4.037177 1.514905 17 C 2.664293 2.311475 4.037297 3.573670 2.406001 18 C 4.089872 2.887733 5.292396 4.770774 2.279958 19 O 5.024075 4.056567 5.588442 5.588419 1.403817 20 H 3.392981 4.328757 3.778662 4.476483 2.199869 21 H 2.411319 2.578790 4.476792 3.778650 3.247433 22 O 4.785991 3.075794 6.255122 5.378962 3.403950 23 O 5.743347 5.553811 5.378937 6.255047 1.221412 16 17 18 19 20 16 C 0.000000 17 C 1.532404 0.000000 18 C 2.405983 1.514935 0.000000 19 O 2.409989 2.410018 1.403814 0.000000 20 H 1.110080 2.251201 3.247503 3.242919 0.000000 21 H 2.251178 1.110092 2.199848 3.242858 2.502971 22 O 3.616650 2.509028 1.221412 2.226677 4.427157 23 O 2.508999 3.616667 3.403952 2.226682 2.918377 21 22 23 21 H 0.000000 22 O 2.918371 0.000000 23 O 4.427081 4.427729 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2898356 0.8885730 0.6656268 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2296482590 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.130634882611 A.U. after 12 cycles Convg = 0.5224D-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=5.06D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.69D-07 Max=5.69D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.19D-07 Max=7.80D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=8.75D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=9.51D-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 -0.000285857 0.001110287 -0.001905952 2 6 -0.000285294 -0.001111236 -0.001908429 3 6 -0.040063091 -0.014033991 -0.033004698 4 6 -0.004863511 -0.000112972 -0.000486718 5 6 -0.004864484 0.000110419 -0.000486386 6 6 -0.040044336 0.014028949 -0.032981969 7 1 0.003985339 -0.000850991 0.000450113 8 1 0.003985897 0.000850720 0.000450169 9 1 -0.001350721 -0.000871625 -0.001102561 10 1 0.001736245 0.000068767 0.000083968 11 1 0.001736008 -0.000069297 0.000083969 12 1 -0.001350366 0.000871349 -0.001101839 13 1 -0.002050010 0.000499751 0.002282277 14 1 -0.002049995 -0.000500335 0.002282158 15 6 0.008634102 0.000059113 0.006315888 16 6 0.033874077 0.009110519 0.036032726 17 6 0.033856349 -0.009099900 0.036012802 18 6 0.008636848 -0.000059910 0.006314572 19 8 0.003905119 -0.000000900 -0.011903257 20 1 -0.000581727 -0.002043009 0.000754220 21 1 -0.000581612 0.002043996 0.000753820 22 8 -0.000988056 0.002848897 -0.003467694 23 8 -0.000990925 -0.002848601 -0.003467177 ------------------------------------------------------------------- Cartesian Forces: Max 0.040063091 RMS 0.012851914 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 = 3.10572 # 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 0.919405 -0.672771 1.440116 2 6 0 0.919448 0.672493 1.440239 3 6 0 1.207606 1.297661 0.120300 4 6 0 2.478632 0.761627 -0.528035 5 6 0 2.478545 -0.761641 -0.528210 6 6 0 1.207474 -1.297731 0.120041 7 1 0 0.617476 -1.298000 2.287910 8 1 0 0.617545 1.297582 2.288147 9 1 0 1.190200 2.411154 0.148378 10 1 0 2.507482 1.139154 -1.585047 11 1 0 2.507330 -1.138921 -1.585312 12 1 0 1.190142 -2.411238 0.148016 13 1 0 3.392540 1.153077 -0.014397 14 1 0 3.392419 -1.153307 -0.014680 15 6 0 -1.360765 1.140057 -0.242431 16 6 0 -0.032726 0.769295 -0.875733 17 6 0 -0.032782 -0.769345 -0.875722 18 6 0 -1.360870 -1.139953 -0.242365 19 8 0 -2.061957 0.000095 0.179080 20 1 0 0.106614 1.242768 -1.871916 21 1 0 0.106359 -1.242811 -1.871948 22 8 0 -1.871242 -2.212979 0.040198 23 8 0 -1.871020 2.213149 0.040095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345263 0.000000 3 C 2.389053 1.488660 0.000000 4 C 2.891765 2.512589 1.524198 0.000000 5 C 2.512592 2.891767 2.505310 1.523268 0.000000 6 C 1.488676 2.389071 2.595392 2.505355 1.524219 7 H 1.095823 2.166235 3.432818 3.954176 3.417863 8 H 2.166233 1.095824 2.246716 3.417861 3.954186 9 H 3.354476 2.182924 1.113983 2.199666 3.490592 10 H 3.867385 3.448476 2.150119 1.122780 2.175032 11 H 3.448480 3.867370 3.245817 2.175027 1.122779 12 H 2.182908 3.354476 3.709043 3.490605 2.199644 13 H 3.400841 2.909143 2.193852 1.119055 2.183010 14 H 2.909148 3.400870 3.286164 2.183005 1.119054 15 C 3.363998 2.872171 2.598643 3.868560 4.293999 16 C 2.889509 2.505939 1.676209 2.535325 2.961590 17 C 2.505811 2.889518 2.608283 2.961750 2.535269 18 C 2.872047 3.363921 3.559573 4.294112 3.868583 19 O 3.306279 3.306269 3.518121 4.657993 4.657968 20 H 3.911453 3.457786 2.276866 2.768390 3.383675 21 H 3.457709 3.911532 3.411128 3.384015 2.768469 22 O 3.481340 4.251355 4.670152 5.300244 4.620619 23 O 4.251478 3.481485 3.212863 4.620515 5.300100 6 7 8 9 10 6 C 0.000000 7 H 2.246720 0.000000 8 H 3.432834 2.595582 0.000000 9 H 3.709034 4.320120 2.479231 0.000000 10 H 3.245883 4.950923 4.312609 2.521504 0.000000 11 H 2.150134 4.312620 4.950911 4.164559 2.278075 12 H 1.113993 2.479191 4.320112 4.822392 4.164634 13 H 3.286190 4.359974 3.608766 2.541566 1.802904 14 H 2.193853 3.608761 4.360022 4.193058 2.916255 15 C 3.559501 4.032392 3.215952 2.876777 4.094625 16 C 2.608114 3.834724 3.272931 2.289116 2.663189 17 C 1.675998 3.272748 3.834733 3.558096 3.255527 18 C 2.598581 3.215762 4.032269 4.389875 4.686286 19 O 3.518099 3.648503 3.648474 4.048540 5.028855 20 H 3.410853 4.901084 4.191679 2.573106 2.420164 21 H 2.276728 4.191503 4.901152 4.313686 3.394327 22 O 3.212872 3.476078 4.855036 5.546778 5.749039 23 O 4.670096 4.855250 3.476342 3.069528 4.792268 11 12 13 14 15 11 H 0.000000 12 H 2.521547 0.000000 13 H 2.916269 4.193002 0.000000 14 H 1.802907 2.541433 2.306383 0.000000 15 C 4.686068 4.389906 4.758790 5.282438 0.000000 16 C 3.255254 3.557985 3.552694 4.021122 1.517309 17 C 2.663132 2.288972 4.021246 3.552579 2.410480 18 C 4.094689 2.876843 5.282505 4.758757 2.280011 19 O 5.028800 4.048659 5.578382 5.578360 1.403159 20 H 3.393821 4.313457 3.775676 4.470684 2.195216 21 H 2.420251 2.572948 4.470990 3.775665 3.238184 22 O 4.792471 3.069692 6.248257 5.369548 3.403428 23 O 5.748763 5.546829 5.369524 6.248185 1.221355 16 17 18 19 20 16 C 0.000000 17 C 1.538641 0.000000 18 C 2.410468 1.517336 0.000000 19 O 2.412899 2.412923 1.403157 0.000000 20 H 1.111742 2.249541 3.238257 3.233191 0.000000 21 H 2.249524 1.111753 2.195195 3.233129 2.485579 22 O 3.621193 2.510563 1.221354 2.225614 4.417045 23 O 2.510534 3.621203 3.403430 2.225620 2.916927 21 22 23 21 H 0.000000 22 O 2.916922 0.000000 23 O 4.416966 4.426129 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2934887 0.8918839 0.6671571 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6937419009 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.138513205810 A.U. after 12 cycles Convg = 0.4370D-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=3.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.48D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.83D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.66D-06 Max=4.90D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.64D-07 Max=7.82D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.11D-07 Max=6.82D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.38D-08 Max=9.40D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=8.15D-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 0.000175042 0.000815389 -0.002404458 2 6 0.000174901 -0.000816439 -0.002408251 3 6 -0.035993577 -0.012297693 -0.029235828 4 6 -0.005336136 -0.000114627 -0.000410488 5 6 -0.005335727 0.000111662 -0.000409799 6 6 -0.035966597 0.012288133 -0.029207184 7 1 0.003915645 -0.000807873 0.000329198 8 1 0.003916216 0.000807743 0.000329013 9 1 -0.001364741 -0.000782163 -0.001108665 10 1 0.001703894 0.000114675 0.000138591 11 1 0.001703464 -0.000115282 0.000138598 12 1 -0.001364233 0.000781588 -0.001107805 13 1 -0.002099740 0.000450346 0.002301085 14 1 -0.002099314 -0.000450788 0.002300696 15 6 0.008776598 0.000074796 0.006666537 16 6 0.029523403 0.007447150 0.032660623 17 6 0.029499787 -0.007432651 0.032635507 18 6 0.008778328 -0.000075025 0.006663970 19 8 0.003934424 -0.000000621 -0.012191105 20 1 -0.000385804 -0.001915082 0.000827250 21 1 -0.000385839 0.001916325 0.000826423 22 8 -0.000883323 0.002852515 -0.003667124 23 8 -0.000886668 -0.002852077 -0.003666782 ------------------------------------------------------------------- Cartesian Forces: Max 0.035993577 RMS 0.011534363 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 = 3.36453 # 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 0.919608 -0.672461 1.439003 2 6 0 0.919651 0.672182 1.439124 3 6 0 1.193391 1.292901 0.108839 4 6 0 2.476282 0.761577 -0.528175 5 6 0 2.476195 -0.761592 -0.528350 6 6 0 1.193271 -1.292975 0.108593 7 1 0 0.636877 -1.302096 2.289576 8 1 0 0.636948 1.301677 2.289812 9 1 0 1.183359 2.407600 0.142851 10 1 0 2.515923 1.139882 -1.584288 11 1 0 2.515769 -1.139652 -1.584552 12 1 0 1.183304 -2.407686 0.142494 13 1 0 3.382083 1.155203 -0.002757 14 1 0 3.381965 -1.155436 -0.003042 15 6 0 -1.357058 1.140098 -0.239549 16 6 0 -0.021299 0.772063 -0.862754 17 6 0 -0.021367 -0.772106 -0.862754 18 6 0 -1.357162 -1.139994 -0.239484 19 8 0 -2.060721 0.000095 0.175176 20 1 0 0.105083 1.233655 -1.868007 21 1 0 0.104827 -1.233691 -1.868044 22 8 0 -1.871508 -2.212084 0.039006 23 8 0 -1.871286 2.212254 0.038903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344643 0.000000 3 C 2.388919 1.493279 0.000000 4 C 2.889548 2.510251 1.527711 0.000000 5 C 2.510256 2.889549 2.504504 1.523170 0.000000 6 C 1.493291 2.388938 2.585876 2.504551 1.527729 7 H 1.095378 2.168180 3.435015 3.947389 3.408217 8 H 2.168178 1.095379 2.250855 3.408212 3.947398 9 H 3.352066 2.182096 1.115263 2.198025 3.487938 10 H 3.869508 3.450775 2.153877 1.122524 2.175359 11 H 3.450779 3.869490 3.245546 2.175354 1.122523 12 H 2.182081 3.352067 3.700754 3.487954 2.198004 13 H 3.388629 2.894115 2.195858 1.118697 2.184259 14 H 2.894125 3.388661 3.285837 2.184254 1.118696 15 C 3.359481 2.867105 2.578664 3.862781 4.288783 16 C 2.875768 2.488776 1.640346 2.519914 2.949814 17 C 2.488664 2.875783 2.585321 2.949979 2.519871 18 C 2.866983 3.359403 3.541980 4.288894 3.862804 19 O 3.306350 3.306340 3.502141 4.653919 4.653894 20 H 3.902953 3.451940 2.257397 2.764162 3.376072 21 H 3.451870 3.903031 3.387728 3.376410 2.764244 22 O 3.481488 4.250869 4.656543 5.297889 4.618261 23 O 4.250994 3.481634 3.200367 4.618159 5.297748 6 7 8 9 10 6 C 0.000000 7 H 2.250855 0.000000 8 H 3.435030 2.603774 0.000000 9 H 3.700747 4.320754 2.476100 0.000000 10 H 3.245620 4.949838 4.308756 2.523063 0.000000 11 H 2.153891 4.308769 4.949824 4.164401 2.279534 12 H 1.115271 2.476061 4.320748 4.815286 4.164479 13 H 3.285860 4.339271 3.579538 2.534578 1.803250 14 H 2.195851 3.579542 4.339321 4.189317 2.918707 15 C 3.541924 4.041851 3.224877 2.864700 4.099793 16 C 2.585166 3.830473 3.263810 2.266588 2.663343 17 C 1.640172 3.263643 3.830487 3.545862 3.257936 18 C 2.578618 3.224688 4.041729 4.380166 4.691174 19 O 3.502133 3.666528 3.666500 4.039948 5.033935 20 H 3.387471 4.898810 4.192250 2.566004 2.429288 21 H 2.257282 4.192083 4.898878 4.297200 3.395254 22 O 3.200387 3.490722 4.868778 5.539357 5.755024 23 O 4.656501 4.868991 3.490986 3.062650 4.799202 11 12 13 14 15 11 H 0.000000 12 H 2.523105 0.000000 13 H 2.918722 4.189261 0.000000 14 H 1.803252 2.534447 2.310639 0.000000 15 C 4.690957 4.380202 4.745077 5.271029 0.000000 16 C 3.257662 3.545758 3.531204 4.004568 1.519239 17 C 2.663294 2.266468 4.004696 3.531107 2.414329 18 C 4.099853 2.864772 5.271093 4.745047 2.280092 19 O 5.033878 4.040072 5.566872 5.566853 1.402408 20 H 3.394752 4.296981 3.771478 4.463609 2.190544 21 H 2.429373 2.565861 4.463913 3.771471 3.228618 22 O 4.799400 3.062817 6.240239 5.358848 3.402848 23 O 5.754749 5.539414 5.358823 6.240172 1.221263 16 17 18 19 20 16 C 0.000000 17 C 1.544170 0.000000 18 C 2.414324 1.519262 0.000000 19 O 2.415053 2.415070 1.402406 0.000000 20 H 1.113360 2.247132 3.228692 3.222883 0.000000 21 H 2.247124 1.113369 2.190524 3.222821 2.467346 22 O 3.625131 2.511917 1.221263 2.224428 4.406441 23 O 2.511889 3.625134 3.402851 2.224434 2.915475 21 22 23 21 H 0.000000 22 O 2.915474 0.000000 23 O 4.406359 4.424338 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972629 0.8953536 0.6687546 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1860189007 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.145410639893 A.U. after 12 cycles Convg = 0.4045D-08 -V/T = 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.11D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.18D-04 Max=4.62D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.23D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.66D-05 Max=3.18D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.53D-06 Max=5.80D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.47D-07 Max=6.07D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.05D-07 Max=6.97D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-08 Max=8.78D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=6.91D-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 0.000756278 0.000540383 -0.002680677 2 6 0.000755197 -0.000541625 -0.002685926 3 6 -0.029970385 -0.009709509 -0.023962172 4 6 -0.005591014 -0.000093995 -0.000247985 5 6 -0.005588923 0.000090499 -0.000246840 6 6 -0.029938400 0.009696413 -0.023930604 7 1 0.003747169 -0.000725375 0.000213436 8 1 0.003747702 0.000725428 0.000212942 9 1 -0.001319383 -0.000630141 -0.001061305 10 1 0.001612212 0.000159370 0.000200224 11 1 0.001611584 -0.000160050 0.000200220 12 1 -0.001318701 0.000629303 -0.001060304 13 1 -0.002066339 0.000365626 0.002239232 14 1 -0.002065406 -0.000365883 0.002238533 15 6 0.008542218 0.000112008 0.006803631 16 6 0.023403629 0.005366568 0.027544751 17 6 0.023377728 -0.005349590 0.027517437 18 6 0.008542879 -0.000111480 0.006799608 19 8 0.003788197 -0.000000243 -0.012168457 20 1 -0.000242549 -0.001720622 0.000806244 21 1 -0.000242721 0.001722183 0.000805042 22 8 -0.000768535 0.002735236 -0.003768600 23 8 -0.000772437 -0.002734503 -0.003768430 ------------------------------------------------------------------- Cartesian Forces: Max 0.029970385 RMS 0.009622408 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 = 3.62330 # 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 0.920221 -0.672214 1.437543 2 6 0 0.920262 0.671935 1.437661 3 6 0 1.179445 1.288584 0.097795 4 6 0 2.473306 0.761533 -0.528229 5 6 0 2.473220 -0.761550 -0.528403 6 6 0 1.179343 -1.288666 0.097566 7 1 0 0.659448 -1.306558 2.291071 8 1 0 0.659522 1.306140 2.291302 9 1 0 1.175405 2.404356 0.136514 10 1 0 2.525574 1.141068 -1.582982 11 1 0 2.525415 -1.140843 -1.583246 12 1 0 1.175355 -2.404448 0.136164 13 1 0 3.369757 1.157180 0.010985 14 1 0 3.369647 -1.157413 0.010694 15 6 0 -1.352716 1.140175 -0.235979 16 6 0 -0.010798 0.774311 -0.849836 17 6 0 -0.010878 -0.774345 -0.849851 18 6 0 -1.352820 -1.140071 -0.235917 19 8 0 -2.059306 0.000095 0.170427 20 1 0 0.103876 1.223854 -1.863623 21 1 0 0.103619 -1.223879 -1.863669 22 8 0 -1.871793 -2.211057 0.037514 23 8 0 -1.871573 2.211227 0.037411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344149 0.000000 3 C 2.388901 1.497555 0.000000 4 C 2.886514 2.506929 1.530936 0.000000 5 C 2.506937 2.886515 2.503803 1.523084 0.000000 6 C 1.497563 2.388919 2.577250 2.503852 1.530949 7 H 1.094945 2.170430 3.437385 3.938976 3.396503 8 H 2.170427 1.094945 2.254352 3.396493 3.938982 9 H 3.350086 2.181596 1.116451 2.196656 3.485599 10 H 3.871527 3.452737 2.158434 1.122178 2.175967 11 H 3.452742 3.871506 3.246483 2.175963 1.122177 12 H 2.181585 3.350090 3.693234 3.485618 2.196638 13 H 3.373719 2.875916 2.195967 1.118443 2.185462 14 H 2.875935 3.373756 3.284428 2.185456 1.118443 15 C 3.354351 2.861250 2.558373 3.855804 4.282506 16 C 2.862051 2.471841 1.605976 2.504868 2.938118 17 C 2.471749 2.862073 2.563314 2.938287 2.504843 18 C 2.861131 3.354271 3.524499 4.282614 3.855828 19 O 3.306835 3.306823 3.486400 4.648922 4.648898 20 H 3.893481 3.445226 2.237901 2.758843 3.367259 21 H 3.445166 3.893558 3.364106 3.367592 2.758929 22 O 3.481876 4.250603 4.643401 5.294926 4.615243 23 O 4.250732 3.482021 3.188045 4.615142 5.294788 6 7 8 9 10 6 C 0.000000 7 H 2.254345 0.000000 8 H 3.437399 2.612698 0.000000 9 H 3.693229 4.321944 2.472918 0.000000 10 H 3.246566 4.947887 4.303426 2.524979 0.000000 11 H 2.158446 4.303443 4.947869 4.165158 2.281912 12 H 1.116457 2.472882 4.321941 4.808804 4.165242 13 H 3.284444 4.314460 3.545054 2.527130 1.803784 14 H 2.195952 3.545072 4.314515 4.185299 2.921520 15 C 3.524464 4.052319 3.234780 2.851017 4.105552 16 C 2.563178 3.826819 3.255599 2.244328 2.665557 17 C 1.605849 3.255453 3.826839 3.533316 3.261883 18 C 2.558348 3.234596 4.052198 4.369621 4.696820 19 O 3.486411 3.687288 3.687260 4.030505 5.039582 20 H 3.363874 4.896236 4.192722 2.557793 2.439310 21 H 2.237816 4.192570 4.896305 4.279432 3.396708 22 O 3.188078 3.507680 4.884444 5.531478 5.761908 23 O 4.643378 4.884656 3.507942 3.054701 4.806851 11 12 13 14 15 11 H 0.000000 12 H 2.525021 0.000000 13 H 2.921540 4.185244 0.000000 14 H 1.803787 2.527005 2.314593 0.000000 15 C 4.696603 4.369667 4.728957 5.257420 0.000000 16 C 3.261607 3.533223 3.509381 3.987415 1.520336 17 C 2.665516 2.244239 3.987546 3.509306 2.417179 18 C 4.105606 2.851099 5.257476 4.728933 2.280245 19 O 5.039521 4.030636 5.553287 5.553275 1.401505 20 H 3.396212 4.279228 3.766242 4.455194 2.185839 21 H 2.439391 2.557673 4.455494 3.766244 3.218546 22 O 4.807042 3.054872 6.230535 5.346361 3.402204 23 O 5.761633 5.531545 5.346332 6.230477 1.221109 16 17 18 19 20 16 C 0.000000 17 C 1.548657 0.000000 18 C 2.417184 1.520354 0.000000 19 O 2.415933 2.415943 1.401504 0.000000 20 H 1.114900 2.243592 3.218623 3.211589 0.000000 21 H 2.243593 1.114907 2.185821 3.211526 2.447733 22 O 3.628101 2.512879 1.221110 2.223065 4.395020 23 O 2.512851 3.628094 3.402207 2.223071 2.913973 21 22 23 21 H 0.000000 22 O 2.913978 0.000000 23 O 4.394934 4.422284 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011551 0.8990248 0.6704336 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7102761103 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.150964187665 A.U. after 12 cycles Convg = 0.4412D-08 -V/T = 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.10D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.27D-03 Max=2.95D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.91D-04 Max=4.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.20D-04 Max=1.30D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.07D-05 Max=3.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.53D-06 Max=5.54D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.16D-07 Max=5.52D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.99D-08 Max=7.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=8.34D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=5.86D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.82 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 0.001510512 0.000274242 -0.002644569 2 6 0.001508338 -0.000275768 -0.002651072 3 6 -0.022036230 -0.006302271 -0.017249890 4 6 -0.005505035 -0.000036821 0.000043230 5 6 -0.005501235 0.000032695 0.000044842 6 6 -0.022005608 0.006288143 -0.017220827 7 1 0.003434961 -0.000580938 0.000108340 8 1 0.003435373 0.000581187 0.000107507 9 1 -0.001190286 -0.000412720 -0.000939876 10 1 0.001436559 0.000197304 0.000267775 11 1 0.001435779 -0.000198040 0.000267736 12 1 -0.001189489 0.000411766 -0.000938801 13 1 -0.001907027 0.000232410 0.002053751 14 1 -0.001905571 -0.000232479 0.002052775 15 6 0.007745457 0.000175047 0.006603551 16 6 0.015669910 0.002973648 0.020622416 17 6 0.015648024 -0.002957071 0.020598230 18 6 0.007745278 -0.000173640 0.006598068 19 8 0.003325469 0.000000206 -0.011658807 20 1 -0.000166648 -0.001433708 0.000679205 21 1 -0.000166863 0.001435562 0.000677840 22 8 -0.000658566 0.002425654 -0.003710743 23 8 -0.000663101 -0.002424408 -0.003710680 ------------------------------------------------------------------- Cartesian Forces: Max 0.022036230 RMS 0.007151481 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 = 3.88193 # 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 0.921769 -0.672048 1.435638 2 6 0 0.921809 0.671768 1.435751 3 6 0 1.166185 1.285250 0.087582 4 6 0 2.469331 0.761527 -0.528011 5 6 0 2.469249 -0.761548 -0.528184 6 6 0 1.166103 -1.285343 0.087372 7 1 0 0.687661 -1.311400 2.292663 8 1 0 0.687737 1.310986 2.292887 9 1 0 1.165801 2.401935 0.129076 10 1 0 2.537155 1.143058 -1.580645 11 1 0 2.536989 -1.142839 -1.580909 12 1 0 1.165758 -2.402035 0.128735 13 1 0 3.354711 1.158567 0.028094 14 1 0 3.354614 -1.158800 0.027793 15 6 0 -1.347465 1.140337 -0.231270 16 6 0 -0.002101 0.775706 -0.837333 17 6 0 -0.002195 -0.775728 -0.837363 18 6 0 -1.347569 -1.140231 -0.231212 19 8 0 -2.057721 0.000095 0.164192 20 1 0 0.102466 1.213101 -1.859042 21 1 0 0.102207 -1.213109 -1.859098 22 8 0 -1.872149 -2.209869 0.035502 23 8 0 -1.871932 2.210040 0.035399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343816 0.000000 3 C 2.389144 1.501213 0.000000 4 C 2.882014 2.501848 1.533438 0.000000 5 C 2.501860 2.882014 2.503303 1.523075 0.000000 6 C 1.501216 2.389160 2.570593 2.503353 1.533447 7 H 1.094564 2.173034 3.440052 3.927796 3.381357 8 H 2.173032 1.094564 2.256755 3.381338 3.927801 9 H 3.349034 2.181837 1.117455 2.195880 3.484047 10 H 3.873248 3.453999 2.163969 1.121697 2.177110 11 H 3.454003 3.873222 3.249398 2.177104 1.121696 12 H 2.181830 3.349040 3.687515 3.484070 2.195867 13 H 3.354332 2.852628 2.192997 1.118388 2.186396 14 H 2.852664 3.354380 3.281186 2.186390 1.118388 15 C 3.348544 2.854491 2.537932 3.847010 4.274650 16 C 2.848847 2.455876 1.574800 2.490755 2.926823 17 C 2.455808 2.848873 2.543279 2.926994 2.490749 18 C 2.854380 3.348460 3.507641 4.274752 3.847037 19 O 3.308431 3.308415 3.471464 4.642535 4.642515 20 H 3.883293 3.438027 2.219470 2.752747 3.357392 21 H 3.437982 3.883367 3.341169 3.357716 2.752840 22 O 3.482995 4.250968 4.631419 5.291048 4.611194 23 O 4.251102 3.483139 3.176179 4.611094 5.290918 6 7 8 9 10 6 C 0.000000 7 H 2.256744 0.000000 8 H 3.440065 2.622386 0.000000 9 H 3.687513 4.324186 2.469978 0.000000 10 H 3.249491 4.944442 4.295672 2.527554 0.000000 11 H 2.163977 4.295694 4.944419 4.167689 2.285897 12 H 1.117458 2.469949 4.324185 4.803970 4.167780 13 H 3.281191 4.282776 3.502180 2.519422 1.804627 14 H 2.192976 3.502223 4.282841 4.180908 2.924699 15 C 3.507632 4.064848 3.246927 2.835134 4.112310 16 C 2.543168 3.824743 3.249720 2.223187 2.671195 17 C 1.574726 3.249601 3.824767 3.520761 3.268411 18 C 2.537933 3.246753 4.064728 4.358185 4.703771 19 O 3.471498 3.713157 3.713128 4.020095 5.046158 20 H 3.340969 4.894100 4.194119 2.548847 2.451555 21 H 2.219424 4.193989 4.894168 4.260588 3.399710 22 O 3.176226 3.529114 4.903592 5.523280 5.770270 23 O 4.631421 4.903804 3.529370 3.045229 4.815610 11 12 13 14 15 11 H 0.000000 12 H 2.527594 0.000000 13 H 2.924728 4.180853 0.000000 14 H 1.804630 2.519308 2.317368 0.000000 15 C 4.703552 4.358244 4.709359 5.240486 0.000000 16 C 3.268134 3.520685 3.487655 3.969672 1.519958 17 C 2.671158 2.223136 3.969803 3.487608 2.418348 18 C 4.112357 2.835229 5.240530 4.709348 2.280569 19 O 5.046092 4.020237 5.536696 5.536698 1.400360 20 H 3.399223 4.260406 3.760499 4.445507 2.181109 21 H 2.451630 2.548758 4.445798 3.760513 3.207816 22 O 4.815790 3.045406 6.218238 5.331403 3.401520 23 O 5.769995 5.523361 5.331364 6.218194 1.220837 16 17 18 19 20 16 C 0.000000 17 C 1.551434 0.000000 18 C 2.418363 1.519971 0.000000 19 O 2.414581 2.414581 1.400359 0.000000 20 H 1.116305 2.238353 3.207897 3.198635 0.000000 21 H 2.238363 1.116309 2.181095 3.198571 2.426210 22 O 3.629404 2.513042 1.220838 2.221472 4.382365 23 O 2.513015 3.629386 3.401523 2.221478 2.912223 21 22 23 21 H 0.000000 22 O 2.912237 0.000000 23 O 4.382271 4.419909 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050890 0.9029193 0.6721825 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2636376186 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.154887650526 A.U. after 12 cycles Convg = 0.4881D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.65D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=3.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.41D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 48 RMS=7.88D-07 Max=5.19D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.61D-08 Max=6.88D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.94D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=5.61D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002494347 0.000013447 -0.002150168 2 6 0.002491165 -0.000015274 -0.002157039 3 6 -0.012890491 -0.002446762 -0.009701864 4 6 -0.004849463 0.000070824 0.000510712 5 6 -0.004844559 -0.000075553 0.000512571 6 6 -0.012869545 0.002435476 -0.009682024 7 1 0.002901097 -0.000338824 0.000014640 8 1 0.002901253 0.000339210 0.000013556 9 1 -0.000942372 -0.000151492 -0.000714894 10 1 0.001136727 0.000212567 0.000335257 11 1 0.001135954 -0.000213322 0.000335150 12 1 -0.000941668 0.000150699 -0.000713934 13 1 -0.001555772 0.000041882 0.001669845 14 1 -0.001553991 -0.000041853 0.001668812 15 6 0.006071557 0.000259948 0.005814239 16 6 0.007244067 0.000690581 0.012308328 17 6 0.007233393 -0.000678353 0.012293673 18 6 0.006071309 -0.000257725 0.005807805 19 8 0.002285060 0.000000620 -0.010320969 20 1 -0.000171815 -0.001020041 0.000450405 21 1 -0.000171843 0.001021930 0.000449300 22 8 -0.000584623 0.001797715 -0.003371785 23 8 -0.000589786 -0.001795698 -0.003371614 ------------------------------------------------------------------- Cartesian Forces: Max 0.012890491 RMS 0.004386989 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 = 0.25808 NET REACTION COORDINATE UP TO THIS POINT = 4.14001 # 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 0.925970 -0.672017 1.433313 2 6 0 0.926005 0.671734 1.433418 3 6 0 1.154823 1.284212 0.079385 4 6 0 2.463855 0.761660 -0.526889 5 6 0 2.463780 -0.761688 -0.527060 6 6 0 1.154761 -1.284315 0.079194 7 1 0 0.725602 -1.315883 2.295220 8 1 0 0.725677 1.315475 2.295428 9 1 0 1.154171 2.401563 0.120689 10 1 0 2.551258 1.146453 -1.576180 11 1 0 2.551081 -1.146246 -1.576444 12 1 0 1.154136 -2.401673 0.120360 13 1 0 3.336630 1.157948 0.049914 14 1 0 3.336556 -1.158181 0.049599 15 6 0 -1.341356 1.140701 -0.224817 16 6 0 0.002812 0.775766 -0.826637 17 6 0 0.002712 -0.775777 -0.826679 18 6 0 -1.341460 -1.140592 -0.224768 19 8 0 -2.056507 0.000096 0.155340 20 1 0 0.099352 1.202025 -1.855054 21 1 0 0.099097 -1.202007 -1.855122 22 8 0 -1.872758 -2.208690 0.032579 23 8 0 -1.872547 2.208864 0.032476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343752 0.000000 3 C 2.390047 1.503626 0.000000 4 C 2.874529 2.493165 1.534338 0.000000 5 C 2.493183 2.874530 2.503367 1.523348 0.000000 6 C 1.503626 2.390059 2.568527 2.503414 1.534344 7 H 1.094347 2.175658 3.443058 3.911779 3.360604 8 H 2.175657 1.094347 2.257430 3.360573 3.911782 9 H 3.349919 2.183489 1.118115 2.196340 3.484366 10 H 3.873685 3.453184 2.170231 1.121033 2.179290 11 H 3.453189 3.873654 3.255523 2.179284 1.121033 12 H 2.183487 3.349925 3.686112 3.484390 2.196331 13 H 3.327739 2.821630 2.185656 1.118696 2.186268 14 H 2.821692 3.327807 3.275077 2.186261 1.118696 15 C 3.343069 2.847911 2.518738 3.835955 4.264914 16 C 2.838251 2.443554 1.551297 2.479271 2.917169 17 C 2.443508 2.838273 2.528214 2.917330 2.479279 18 C 2.847812 3.342978 3.493366 4.265005 3.835987 19 O 3.313626 3.313602 3.459387 4.634554 4.634541 20 H 3.874104 3.431997 2.205182 2.747511 3.348171 21 H 3.431969 3.874168 3.322373 3.348474 2.747609 22 O 3.486589 4.253501 4.622640 5.286039 4.605711 23 O 4.253648 3.486732 3.165778 4.605613 5.285923 6 7 8 9 10 6 C 0.000000 7 H 2.257420 0.000000 8 H 3.443068 2.631358 0.000000 9 H 3.686112 4.328010 2.468337 0.000000 10 H 3.255626 4.938001 4.283767 2.531109 0.000000 11 H 2.170233 4.283799 4.937972 4.173556 2.292699 12 H 1.118116 2.468319 4.328012 4.803236 4.173654 13 H 3.275066 4.240131 3.447350 2.512909 1.805858 14 H 2.185639 3.447429 4.240214 4.176079 2.927659 15 C 3.493383 4.081386 3.264170 2.817234 4.120516 16 C 2.528132 3.826672 3.249786 2.205963 2.682126 17 C 1.551268 3.249698 3.826691 3.509823 3.278995 18 C 2.518763 3.264017 4.081263 4.346767 4.712763 19 O 3.459443 3.748468 3.748432 4.009576 5.054086 20 H 3.322211 4.894570 4.199006 2.540688 2.468339 21 H 2.205171 4.198907 4.894628 4.242963 3.406783 22 O 3.165836 3.559231 4.928701 5.515841 5.780745 23 O 4.622670 4.928918 3.559475 3.034129 4.825613 11 12 13 14 15 11 H 0.000000 12 H 2.531145 0.000000 13 H 2.927702 4.176020 0.000000 14 H 1.805860 2.512815 2.316129 0.000000 15 C 4.712546 4.346843 4.686078 5.219485 0.000000 16 C 3.278722 3.509768 3.468248 3.952442 1.517284 17 C 2.682086 2.205946 3.952558 3.468229 2.416949 18 C 4.120551 2.817346 5.219507 4.686088 2.281293 19 O 5.054013 4.009731 5.517033 5.517057 1.398907 20 H 3.406314 4.242813 3.756436 4.435963 2.176481 21 H 2.468400 2.540637 4.436234 3.756465 3.197042 22 O 4.825775 3.034310 6.202603 5.314209 3.401039 23 O 5.780474 5.515939 5.314155 6.202584 1.220384 16 17 18 19 20 16 C 0.000000 17 C 1.551543 0.000000 18 C 2.416970 1.517295 0.000000 19 O 2.409717 2.409714 1.398908 0.000000 20 H 1.117433 2.231276 3.197127 3.183401 0.000000 21 H 2.231287 1.117434 2.176472 3.183337 2.404032 22 O 3.628084 2.511763 1.220385 2.219813 4.368678 23 O 2.511736 3.628061 3.401042 2.219819 2.909447 21 22 23 21 H 0.000000 22 O 2.909474 0.000000 23 O 4.368575 4.417555 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3085620 0.9067226 0.6737691 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7878232420 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.157173986042 A.U. after 12 cycles Convg = 0.6242D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.82D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.41D-04 Max=4.18D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.19D-05 Max=4.10D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.21D-06 Max=5.33D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.63D-07 Max=5.26D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.33D-08 Max=6.52D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-08 Max=7.53D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=6.14D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003595598 -0.000201494 -0.001053916 2 6 0.003591996 0.000199677 -0.001059232 3 6 -0.004934554 0.000545379 -0.003272307 4 6 -0.003271959 0.000195520 0.001065921 5 6 -0.003267771 -0.000200442 0.001067473 6 6 -0.004927135 -0.000550798 -0.003264362 7 1 0.002060164 0.000010909 -0.000086648 8 1 0.002059913 -0.000010584 -0.000087620 9 1 -0.000561061 0.000055722 -0.000377654 10 1 0.000680505 0.000162840 0.000370038 11 1 0.000680044 -0.000163555 0.000369858 12 1 -0.000560800 -0.000056101 -0.000377094 13 1 -0.000963610 -0.000150487 0.001013248 14 1 -0.000962124 0.000150378 0.001012671 15 6 0.003180277 0.000319946 0.003984660 16 6 0.000868765 -0.000468045 0.004539159 17 6 0.000870131 0.000473710 0.004535976 18 6 0.003181289 -0.000317298 0.003978922 19 8 0.000340740 0.000000709 -0.007637826 20 1 -0.000226667 -0.000484929 0.000188441 21 1 -0.000226241 0.000486204 0.000188049 22 8 -0.000601013 0.000743050 -0.002549237 23 8 -0.000606488 -0.000740312 -0.002548519 ------------------------------------------------------------------- Cartesian Forces: Max 0.007637826 RMS 0.002106934 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 = 0.25593 NET REACTION COORDINATE UP TO THIS POINT = 4.39594 # 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 0.936812 -0.672135 1.431745 2 6 0 0.936838 0.671848 1.431839 3 6 0 1.147336 1.286535 0.075093 4 6 0 2.457978 0.762058 -0.523698 5 6 0 2.457910 -0.762098 -0.523866 6 6 0 1.147284 -1.286647 0.074914 7 1 0 0.773018 -1.317313 2.300275 8 1 0 0.773080 1.316909 2.300463 9 1 0 1.142836 2.404153 0.114168 10 1 0 2.564812 1.150579 -1.568993 11 1 0 2.564629 -1.150391 -1.569257 12 1 0 1.142800 -2.404270 0.113849 13 1 0 3.320439 1.153972 0.072293 14 1 0 3.320390 -1.154211 0.071967 15 6 0 -1.337344 1.141315 -0.218164 16 6 0 0.002334 0.775008 -0.820379 17 6 0 0.002240 -0.775008 -0.820423 18 6 0 -1.337444 -1.141200 -0.218127 19 8 0 -2.058530 0.000097 0.143795 20 1 0 0.092771 1.194814 -1.852679 21 1 0 0.092533 -1.194774 -1.852752 22 8 0 -1.874201 -2.208521 0.028750 23 8 0 -1.874000 2.208701 0.028650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343982 0.000000 3 C 2.391906 1.504298 0.000000 4 C 2.862623 2.479139 1.533431 0.000000 5 C 2.479162 2.862629 2.504647 1.524157 0.000000 6 C 1.504298 2.391911 2.573183 2.504686 1.533437 7 H 1.094271 2.176644 3.445515 3.890720 3.335100 8 H 2.176643 1.094270 2.256825 3.335060 3.890727 9 H 3.352909 2.186224 1.118309 2.198396 3.487356 10 H 3.870025 3.447387 2.175027 1.120269 2.182213 11 H 3.447394 3.869992 3.263620 2.182207 1.120269 12 H 2.186223 3.352912 3.691011 3.487376 2.198391 13 H 3.296126 2.786101 2.177144 1.119215 2.184190 14 H 2.786187 3.296219 3.267938 2.184184 1.119214 15 C 3.344038 2.848652 2.506137 3.826442 4.256805 16 C 2.835407 2.440580 1.540961 2.473535 2.912125 17 C 2.440547 2.835411 2.522529 2.912261 2.473546 18 C 2.848568 3.343933 3.486259 4.256875 3.826474 19 O 3.329082 3.329045 3.455028 4.628712 4.628708 20 H 3.871091 3.431327 2.199278 2.747303 3.345017 21 H 3.431309 3.871133 3.314527 3.345281 2.747391 22 O 3.497238 4.262292 4.620309 5.281791 4.600512 23 O 4.262459 3.497381 3.159275 4.600424 5.281702 6 7 8 9 10 6 C 0.000000 7 H 2.256822 0.000000 8 H 3.445519 2.634222 0.000000 9 H 3.691012 4.331874 2.469555 0.000000 10 H 3.263723 4.926687 4.267395 2.535053 0.000000 11 H 2.175025 4.267436 4.926657 4.182128 2.300970 12 H 1.118309 2.469549 4.331876 4.808423 4.182227 13 H 3.267909 4.190526 3.388263 2.511306 1.806877 14 H 2.177140 3.388372 4.190635 4.171987 2.928430 15 C 3.486298 4.103781 3.290624 2.802944 4.129364 16 C 2.522476 3.835394 3.259963 2.197325 2.695880 17 C 1.540951 3.259900 3.835393 3.504495 3.291659 18 C 2.506172 3.290503 4.103645 4.339554 4.722784 19 O 3.455097 3.795213 3.795158 4.003637 5.062859 20 H 3.314403 4.901076 4.210263 2.536459 2.488659 21 H 2.199282 4.210191 4.901111 4.233697 3.419556 22 O 3.159328 3.600256 4.959580 5.512402 5.791474 23 O 4.620364 4.959815 3.600480 3.024370 4.834784 11 12 13 14 15 11 H 0.000000 12 H 2.535085 0.000000 13 H 2.928485 4.171921 0.000000 14 H 1.806877 2.511235 2.308183 0.000000 15 C 4.722580 4.339645 4.666848 5.200779 0.000000 16 C 3.291403 3.504462 3.456920 3.940516 1.513797 17 C 2.695830 2.197324 3.940603 3.456917 2.414435 18 C 4.129383 2.803063 5.200772 4.666877 2.282515 19 O 5.062782 4.003797 5.501804 5.501851 1.397678 20 H 3.419123 4.233580 3.758328 4.431671 2.172494 21 H 2.488694 2.536427 4.431905 3.758358 3.189630 22 O 4.834923 3.024542 6.188097 5.300681 3.401557 23 O 5.791221 5.512517 5.300618 6.188113 1.219930 16 17 18 19 20 16 C 0.000000 17 C 1.550016 0.000000 18 C 2.414449 1.513806 0.000000 19 O 2.403597 2.403597 1.397680 0.000000 20 H 1.118061 2.225747 3.189708 3.168809 0.000000 21 H 2.225752 1.118061 2.172488 3.168752 2.389589 22 O 3.625445 2.509400 1.219931 2.219281 4.357918 23 O 2.509374 3.625428 3.401563 2.219289 2.904403 21 22 23 21 H 0.000000 22 O 2.904441 0.000000 23 O 4.357817 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): 1.3100929 0.9086179 0.6741528 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0428032783 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158297346131 A.U. after 12 cycles Convg = 0.5852D-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=3.20D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.22D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=3.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.96D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.42D-07 Max=5.04D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.15D-08 Max=5.99D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.25D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.17D-09 Max=6.13D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003892244 -0.000236832 0.000167728 2 6 0.003889366 0.000235724 0.000165253 3 6 -0.001349627 0.000844332 -0.000484891 4 6 -0.001158090 0.000176381 0.001020758 5 6 -0.001156286 -0.000180623 0.001021866 6 6 -0.001348193 -0.000846000 -0.000482308 7 1 0.001141374 0.000220771 -0.000172815 8 1 0.001140851 -0.000220543 -0.000173157 9 1 -0.000209819 0.000061375 -0.000090740 10 1 0.000240548 0.000042396 0.000262490 11 1 0.000240513 -0.000042980 0.000262425 12 1 -0.000209983 -0.000061473 -0.000090549 13 1 -0.000358986 -0.000130665 0.000348197 14 1 -0.000358430 0.000130402 0.000348249 15 6 0.000162861 0.000198893 0.001342806 16 6 -0.000645369 -0.000184132 0.001074981 17 6 -0.000642428 0.000186586 0.001075475 18 6 0.000164903 -0.000196599 0.001339921 19 8 -0.001695227 0.000000434 -0.004270146 20 1 -0.000163942 -0.000094308 0.000062120 21 1 -0.000163407 0.000094698 0.000062141 22 8 -0.000703994 -0.000163946 -0.001395637 23 8 -0.000708880 0.000166108 -0.001394168 ------------------------------------------------------------------- Cartesian Forces: Max 0.004270146 RMS 0.001060105 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 = 0.25233 NET REACTION COORDINATE UP TO THIS POINT = 4.64828 # 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 0.954130 -0.672215 1.433165 2 6 0 0.954146 0.671926 1.433252 3 6 0 1.143946 1.288722 0.074536 4 6 0 2.455203 0.762465 -0.520434 5 6 0 2.455141 -0.762523 -0.520596 6 6 0 1.143898 -1.288839 0.074366 7 1 0 0.818325 -1.316461 2.306870 8 1 0 0.818362 1.316060 2.307043 9 1 0 1.136162 2.406350 0.112257 10 1 0 2.572048 1.152495 -1.563472 11 1 0 2.571868 -1.152334 -1.563729 12 1 0 1.136113 -2.406471 0.111945 13 1 0 3.312928 1.151202 0.084773 14 1 0 3.312890 -1.151453 0.084453 15 6 0 -1.339445 1.141696 -0.216043 16 6 0 -0.000271 0.774629 -0.816014 17 6 0 -0.000355 -0.774620 -0.816056 18 6 0 -1.339536 -1.141572 -0.216013 19 8 0 -2.066403 0.000098 0.131963 20 1 0 0.087437 1.192550 -1.849729 21 1 0 0.087220 -1.192495 -1.849801 22 8 0 -1.877181 -2.209583 0.025085 23 8 0 -1.876996 2.209768 0.024991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344142 0.000000 3 C 2.393152 1.504185 0.000000 4 C 2.850978 2.465413 1.533079 0.000000 5 C 2.465435 2.850992 2.506197 1.524988 0.000000 6 C 1.504185 2.393153 2.577561 2.506224 1.533084 7 H 1.094010 2.176084 3.446205 3.872332 3.313696 8 H 2.176083 1.094009 2.256289 3.313660 3.872350 9 H 3.354921 2.187780 1.118291 2.200574 3.490267 10 H 3.863554 3.439318 2.177407 1.119689 2.183701 11 H 3.439326 3.863528 3.268276 2.183696 1.119689 12 H 2.187780 3.354921 3.695391 3.490281 2.200570 13 H 3.272146 2.758977 2.173362 1.119413 2.182800 14 H 2.759065 3.272254 3.264793 2.182796 1.119413 15 C 3.357178 2.863812 2.504652 3.825679 4.256487 16 C 2.839550 2.445538 1.538376 2.473230 2.911899 17 C 2.445511 2.839534 2.521896 2.912007 2.473237 18 C 2.863737 3.357057 3.486894 4.256533 3.825706 19 O 3.356896 3.356847 3.459796 4.631603 4.631606 20 H 3.873744 3.435142 2.197329 2.749239 3.345882 21 H 3.435125 3.873766 3.313032 3.346106 2.749310 22 O 3.516037 4.278136 4.622531 5.282066 4.600083 23 O 4.278325 3.516181 3.158619 4.600014 5.282007 6 7 8 9 10 6 C 0.000000 7 H 2.256289 0.000000 8 H 3.446204 2.632522 0.000000 9 H 3.695391 4.333205 2.471197 0.000000 10 H 3.268369 4.914350 4.252417 2.538107 0.000000 11 H 2.177404 4.252457 4.914329 4.187411 2.304829 12 H 1.118291 2.471196 4.333205 4.812821 4.187502 13 H 3.264752 4.153327 3.344925 2.512860 1.807102 14 H 2.173363 3.345029 4.153456 4.170957 2.927914 15 C 3.486951 4.130811 3.324530 2.799243 4.137083 16 C 2.521864 3.846448 3.273651 2.194465 2.705235 17 C 1.538371 3.273607 3.846426 3.503142 3.299948 18 C 2.504686 3.324439 4.130653 4.338731 4.730631 19 O 3.459870 3.845153 3.845075 4.005852 5.071266 20 H 3.312935 4.909852 4.222352 2.534270 2.501367 21 H 2.197331 4.222297 4.909864 4.231032 3.428605 22 O 3.158657 3.642797 4.990336 5.513136 5.798510 23 O 4.622607 4.990594 3.642998 3.020825 4.840975 11 12 13 14 15 11 H 0.000000 12 H 2.538137 0.000000 13 H 2.927970 4.170888 0.000000 14 H 1.807102 2.512804 2.302655 0.000000 15 C 4.730454 4.338831 4.662098 5.195484 0.000000 16 C 3.299721 3.503124 3.454057 3.936708 1.512644 17 C 2.705183 2.194467 3.936766 3.454058 2.413595 18 C 4.137093 2.799351 5.195451 4.662129 2.283267 19 O 5.071195 4.006006 5.501315 5.501374 1.397434 20 H 3.428217 4.230938 3.761356 4.431586 2.169679 21 H 2.501384 2.534238 4.431781 3.761378 3.186375 22 O 4.841089 3.020969 6.183501 5.297170 3.402701 23 O 5.798289 5.513262 5.297118 6.183548 1.219770 16 17 18 19 20 16 C 0.000000 17 C 1.549249 0.000000 18 C 2.413599 1.512651 0.000000 19 O 2.401554 2.401558 1.397437 0.000000 20 H 1.118444 2.223947 3.186440 3.160390 0.000000 21 H 2.223949 1.118444 2.169675 3.160341 2.385045 22 O 3.624330 2.507811 1.219770 2.220342 4.353063 23 O 2.507790 3.624323 3.402709 2.220352 2.899708 21 22 23 21 H 0.000000 22 O 2.899748 0.000000 23 O 4.352975 4.419352 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098383 0.9067573 0.6726364 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9030735370 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158892146009 A.U. after 12 cycles Convg = 0.3327D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.04D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.07D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.19D-03 Max=2.88D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.16D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.99D-05 Max=3.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.82D-06 Max=5.47D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.31D-07 Max=4.89D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.09D-08 Max=5.71D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.17D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.18D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002983565 -0.000132004 0.000629909 2 6 0.002982164 0.000131688 0.000628937 3 6 -0.000263060 0.000177573 0.000235714 4 6 -0.000167756 0.000065507 0.000276015 5 6 -0.000167126 -0.000068506 0.000277086 6 6 -0.000263056 -0.000178225 0.000236834 7 1 0.000609413 0.000134143 -0.000105473 8 1 0.000609060 -0.000133912 -0.000105431 9 1 -0.000054501 0.000007302 0.000004578 10 1 0.000052946 0.000005401 0.000068067 11 1 0.000053041 -0.000005805 0.000068206 12 1 -0.000054734 -0.000007313 0.000004674 13 1 -0.000068509 -0.000025785 0.000071899 14 1 -0.000068464 0.000025626 0.000072076 15 6 -0.000747713 0.000019083 0.000008779 16 6 -0.000414686 -0.000056297 0.000853999 17 6 -0.000413497 0.000058009 0.000854153 18 6 -0.000746501 -0.000017690 0.000007853 19 8 -0.002096536 0.000000262 -0.002655201 20 1 -0.000044218 -0.000022276 0.000058961 21 1 -0.000043982 0.000022446 0.000058961 22 8 -0.000836109 -0.000217813 -0.000776053 23 8 -0.000839742 0.000218587 -0.000774543 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983565 RMS 0.000733076 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 = 4.90168 # 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 0.972027 -0.672223 1.437260 2 6 0 0.972037 0.671935 1.437344 3 6 0 1.143860 1.289231 0.076696 4 6 0 2.454621 0.762689 -0.520472 5 6 0 2.454562 -0.762763 -0.520626 6 6 0 1.143810 -1.289351 0.076531 7 1 0 0.855317 -1.316121 2.313714 8 1 0 0.855339 1.315724 2.313878 9 1 0 1.134412 2.406837 0.113839 10 1 0 2.572602 1.153154 -1.562922 11 1 0 2.572431 -1.153022 -1.563167 12 1 0 1.134345 -2.406961 0.113533 13 1 0 3.311871 1.150555 0.086092 14 1 0 3.311832 -1.150816 0.085789 15 6 0 -1.344235 1.141807 -0.216813 16 6 0 -0.002207 0.774379 -0.809629 17 6 0 -0.002286 -0.774359 -0.809671 18 6 0 -1.344321 -1.141676 -0.216788 19 8 0 -2.076892 0.000099 0.119371 20 1 0 0.085961 1.190973 -1.844306 21 1 0 0.085757 -1.190906 -1.844379 22 8 0 -1.881906 -2.210323 0.021506 23 8 0 -1.881737 2.210510 0.021419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344158 0.000000 3 C 2.393317 1.503975 0.000000 4 C 2.844253 2.457506 1.533607 0.000000 5 C 2.457524 2.844272 2.507072 1.525452 0.000000 6 C 1.503974 2.393315 2.578582 2.507091 1.533610 7 H 1.093799 2.175779 3.446065 3.861584 3.301102 8 H 2.175778 1.093799 2.255866 3.301075 3.861611 9 H 3.355357 2.188131 1.118263 2.201937 3.491663 10 H 3.859396 3.434381 2.179028 1.119413 2.184274 11 H 3.434388 3.859377 3.270254 2.184271 1.119413 12 H 2.188131 3.355356 3.696388 3.491672 2.201934 13 H 3.259301 2.744044 2.172461 1.119480 2.182630 14 H 2.744123 3.259411 3.264048 2.182627 1.119480 15 C 3.375164 2.884810 2.509681 3.829785 4.260346 16 C 2.844345 2.451231 1.537568 2.473814 2.912395 17 C 2.451207 2.844319 2.521449 2.912481 2.473820 18 C 2.884740 3.375033 3.490915 4.260374 3.829804 19 O 3.388916 3.388861 3.469428 4.639564 4.639572 20 H 3.876247 3.438569 2.195235 2.747092 3.343573 21 H 3.438554 3.876257 3.310768 3.343767 2.747155 22 O 3.537660 4.296161 4.626574 5.285642 4.603726 23 O 4.296361 3.537807 3.163234 4.603676 5.285608 6 7 8 9 10 6 C 0.000000 7 H 2.255866 0.000000 8 H 3.446064 2.631845 0.000000 9 H 3.696388 4.333331 2.471555 0.000000 10 H 3.270334 4.906597 4.243230 2.540007 0.000000 11 H 2.179025 4.243263 4.906587 4.189612 2.306177 12 H 1.118263 2.471555 4.333330 4.813798 4.189690 13 H 3.264003 4.132971 3.320371 2.514029 1.807145 14 H 2.172463 3.320458 4.133106 4.171191 2.927966 15 C 3.490981 4.157283 3.357494 2.802379 4.141709 16 C 2.521431 3.854972 3.284012 2.193084 2.709347 17 C 1.537566 3.283980 3.854936 3.502137 3.303444 18 C 2.509709 3.357421 4.157113 4.341126 4.735040 19 O 3.469501 3.891712 3.891620 4.013091 5.077149 20 H 3.310689 4.915949 4.230603 2.532175 2.502796 21 H 2.195236 4.230560 4.915949 4.228244 3.429028 22 O 3.163254 3.680517 5.018016 5.515874 5.802244 23 O 4.626662 5.018287 3.680706 3.023945 4.844509 11 12 13 14 15 11 H 0.000000 12 H 2.540034 0.000000 13 H 2.928019 4.171126 0.000000 14 H 1.807145 2.513984 2.301371 0.000000 15 C 4.734890 4.341226 4.665956 5.198716 0.000000 16 C 3.303249 3.502129 3.453540 3.935861 1.512440 17 C 2.709300 2.193086 3.935902 3.453541 2.413297 18 C 4.141715 2.802471 5.198670 4.665982 2.283483 19 O 5.077088 4.013230 5.510301 5.510361 1.397606 20 H 3.428685 4.228164 3.759596 4.428937 2.167167 21 H 2.502810 2.532143 4.429104 3.759616 3.183614 22 O 4.844604 3.024055 6.186678 5.301094 3.403331 23 O 5.802058 5.516002 5.301061 6.186745 1.219749 16 17 18 19 20 16 C 0.000000 17 C 1.548738 0.000000 18 C 2.413296 1.512445 0.000000 19 O 2.401431 2.401436 1.397610 0.000000 20 H 1.118875 2.222788 3.183673 3.154702 0.000000 21 H 2.222789 1.118875 2.167164 3.154657 2.381878 22 O 3.623879 2.507154 1.219750 2.221162 4.350008 23 O 2.507139 3.623878 3.403338 2.221170 2.896934 21 22 23 21 H 0.000000 22 O 2.896970 0.000000 23 O 4.349927 4.420833 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3093950 0.9027900 0.6703234 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6057522601 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159299992961 A.U. after 11 cycles Convg = 0.7155D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.06D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.17D-03 Max=2.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.18D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.94D-05 Max=3.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.75D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.28D-07 Max=4.83D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.07D-08 Max=5.62D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.18D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.23D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002083730 -0.000061739 0.000635248 2 6 0.002083535 0.000061862 0.000634860 3 6 0.000127082 0.000004550 0.000441504 4 6 -0.000042145 0.000019112 -0.000207698 5 6 -0.000041968 -0.000020982 -0.000206671 6 6 0.000126564 -0.000004752 0.000442066 7 1 0.000351321 0.000058863 -0.000027754 8 1 0.000351230 -0.000058732 -0.000027718 9 1 0.000000682 -0.000002723 0.000032390 10 1 -0.000023473 0.000004597 -0.000016608 11 1 -0.000023372 -0.000004881 -0.000016453 12 1 0.000000484 0.000002730 0.000032455 13 1 0.000009786 -0.000002349 -0.000031896 14 1 0.000009739 0.000002268 -0.000031695 15 6 -0.000617578 -0.000011276 -0.000112804 16 6 -0.000173342 -0.000026664 0.000916402 17 6 -0.000172903 0.000027842 0.000916259 18 6 -0.000617008 0.000011975 -0.000113369 19 8 -0.001661538 0.000000080 -0.002177631 20 1 -0.000003301 -0.000016379 0.000066564 21 1 -0.000003200 0.000016514 0.000066548 22 8 -0.000880984 -0.000054751 -0.000607576 23 8 -0.000883341 0.000054834 -0.000606423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002177631 RMS 0.000572454 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 = 0.25688 NET REACTION COORDINATE UP TO THIS POINT = 5.15856 # 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 0.988537 -0.672205 1.442583 2 6 0 0.988549 0.671919 1.442665 3 6 0 1.145676 1.289319 0.080560 4 6 0 2.454170 0.762811 -0.523337 5 6 0 2.454111 -0.762900 -0.523482 6 6 0 1.145620 -1.289439 0.080399 7 1 0 0.885225 -1.316005 2.320675 8 1 0 0.885246 1.315613 2.320835 9 1 0 1.135633 2.406896 0.117674 10 1 0 2.567965 1.153457 -1.566083 11 1 0 2.567804 -1.153352 -1.566312 12 1 0 1.135547 -2.407021 0.117373 13 1 0 3.313827 1.150468 0.079975 14 1 0 3.313783 -1.150735 0.079694 15 6 0 -1.348808 1.141935 -0.217724 16 6 0 -0.003046 0.774278 -0.801405 17 6 0 -0.003122 -0.774249 -0.801449 18 6 0 -1.348890 -1.141799 -0.217704 19 8 0 -2.087293 0.000099 0.105697 20 1 0 0.086467 1.189284 -1.837104 21 1 0 0.086273 -1.189204 -1.837180 22 8 0 -1.887875 -2.210420 0.017558 23 8 0 -1.887719 2.210607 0.017478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344125 0.000000 3 C 2.393193 1.503728 0.000000 4 C 2.841160 2.453868 1.534295 0.000000 5 C 2.453884 2.841181 2.507682 1.525710 0.000000 6 C 1.503728 2.393191 2.578758 2.507695 1.534297 7 H 1.093708 2.175642 3.445818 3.856354 3.294929 8 H 2.175642 1.093708 2.255515 3.294909 3.856383 9 H 3.355278 2.188008 1.118239 2.202828 3.492430 10 H 3.857422 3.432054 2.180091 1.119318 2.184582 11 H 3.432060 3.857409 3.271280 2.184580 1.119318 12 H 2.188008 3.355276 3.696537 3.492436 2.202826 13 H 3.253584 2.737308 2.172593 1.119497 2.182715 14 H 2.737375 3.253686 3.264131 2.182713 1.119496 15 C 3.392773 2.905347 2.516574 3.834029 4.264279 16 C 2.847988 2.455521 1.537104 2.472926 2.911662 17 C 2.455501 2.847958 2.521109 2.911733 2.472932 18 C 2.905277 3.392642 3.496020 4.264296 3.834043 19 O 3.420525 3.420472 3.480633 4.647827 4.647836 20 H 3.877528 3.440683 2.193027 2.741146 3.338017 21 H 3.440670 3.877533 3.308041 3.338186 2.741204 22 O 3.559571 4.314235 4.631908 5.290182 4.608783 23 O 4.314438 3.559723 3.170841 4.608752 5.290167 6 7 8 9 10 6 C 0.000000 7 H 2.255515 0.000000 8 H 3.445816 2.631618 0.000000 9 H 3.696537 4.333118 2.471338 0.000000 10 H 3.271347 4.902728 4.238628 2.541205 0.000000 11 H 2.180088 4.238655 4.902724 4.190738 2.306808 12 H 1.118238 2.471339 4.333117 4.813917 4.190805 13 H 3.264088 4.123389 3.308585 2.514869 1.807160 14 H 2.172595 3.308656 4.123515 4.171633 2.928161 15 C 3.496087 4.180411 3.386066 2.808035 4.142380 16 C 2.521099 3.860789 3.290971 2.192427 2.708986 17 C 1.537103 3.290945 3.860749 3.501605 3.303211 18 C 2.516593 3.385998 4.180241 4.344947 4.735829 19 O 3.480700 3.933715 3.933625 4.022445 5.079026 20 H 3.307974 4.919513 4.235855 2.530708 2.496511 21 H 2.193028 4.235819 4.919507 4.225464 3.423500 22 O 3.170843 3.714082 5.042638 5.520075 5.803283 23 O 4.632000 5.042907 3.714270 3.031373 4.845446 11 12 13 14 15 11 H 0.000000 12 H 2.541228 0.000000 13 H 2.928207 4.171574 0.000000 14 H 1.807160 2.514833 2.301203 0.000000 15 C 4.735702 4.345042 4.672137 5.204281 0.000000 16 C 3.303045 3.501601 3.452535 3.934890 1.512260 17 C 2.708947 2.192429 3.934921 3.452537 2.413166 18 C 4.142386 2.808111 5.204232 4.672156 2.283734 19 O 5.078975 4.022568 5.522328 5.522383 1.397766 20 H 3.423200 4.225394 3.754005 4.423276 2.164405 21 H 2.496528 2.530678 4.423421 3.754025 3.180613 22 O 4.845525 3.031451 6.193317 5.308864 3.403562 23 O 5.803127 5.520199 5.308850 6.193392 1.219756 16 17 18 19 20 16 C 0.000000 17 C 1.548528 0.000000 18 C 2.413163 1.512264 0.000000 19 O 2.401306 2.401311 1.397769 0.000000 20 H 1.119337 2.221727 3.180669 3.148630 0.000000 21 H 2.221727 1.119337 2.164403 3.148586 2.378488 22 O 3.623770 2.507120 1.219756 2.221245 4.346928 23 O 2.507110 3.623770 3.403567 2.221251 2.894821 21 22 23 21 H 0.000000 22 O 2.894856 0.000000 23 O 4.346851 4.421027 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3090200 0.8983867 0.6679564 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2925360105 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159613706005 A.U. after 11 cycles Convg = 0.9390D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.06D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.15D-03 Max=2.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.85D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.90D-05 Max=3.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.42D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.24D-07 Max=4.90D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.05D-08 Max=5.52D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001489017 -0.000030962 0.000533886 2 6 0.001489316 0.000031287 0.000533698 3 6 0.000225407 -0.000008818 0.000445018 4 6 -0.000063346 0.000011694 -0.000347750 5 6 -0.000063339 -0.000012820 -0.000346852 6 6 0.000224800 0.000008805 0.000445409 7 1 0.000222524 0.000028586 0.000004301 8 1 0.000222567 -0.000028525 0.000004280 9 1 0.000016527 -0.000002317 0.000037229 10 1 -0.000051305 0.000000307 -0.000028325 11 1 -0.000051220 -0.000000520 -0.000028218 12 1 0.000016382 0.000002324 0.000037284 13 1 0.000016786 -0.000000824 -0.000069447 14 1 0.000016760 0.000000777 -0.000069244 15 6 -0.000437336 -0.000014077 -0.000062731 16 6 -0.000059389 -0.000010257 0.000834974 17 6 -0.000059206 0.000011021 0.000834745 18 6 -0.000437051 0.000014403 -0.000063266 19 8 -0.001168545 -0.000000017 -0.001772090 20 1 0.000006585 -0.000013382 0.000062124 21 1 0.000006649 0.000013480 0.000062106 22 8 -0.000780594 0.000024082 -0.000524034 23 8 -0.000781988 -0.000024246 -0.000523094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772090 RMS 0.000449665 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 = 5.41678 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004061 -0.672179 1.448376 2 6 0 1.004077 0.671898 1.448455 3 6 0 1.148269 1.289387 0.085252 4 6 0 2.453393 0.762897 -0.527581 5 6 0 2.453333 -0.762996 -0.527716 6 6 0 1.148207 -1.289508 0.085096 7 1 0 0.911353 -1.315893 2.327680 8 1 0 0.911383 1.315509 2.327837 9 1 0 1.138126 2.406930 0.122631 10 1 0 2.560421 1.153572 -1.571009 11 1 0 2.560270 -1.153493 -1.571221 12 1 0 1.138022 -2.407054 0.122338 13 1 0 3.316884 1.150548 0.070185 14 1 0 3.316832 -1.150819 0.069928 15 6 0 -1.352920 1.142103 -0.218416 16 6 0 -0.003281 0.774274 -0.792315 17 6 0 -0.003355 -0.774238 -0.792362 18 6 0 -1.353000 -1.141964 -0.218402 19 8 0 -2.096952 0.000098 0.091882 20 1 0 0.087793 1.187529 -1.829088 21 1 0 0.087606 -1.187438 -1.829166 22 8 0 -1.894392 -2.210193 0.013145 23 8 0 -1.894246 2.210377 0.013074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344077 0.000000 3 C 2.393041 1.503465 0.000000 4 C 2.839791 2.452247 1.534961 0.000000 5 C 2.452260 2.839810 2.508227 1.525893 0.000000 6 C 1.503464 2.393039 2.578895 2.508236 1.534962 7 H 1.093681 2.175534 3.445591 3.853800 3.291913 8 H 2.175533 1.093681 2.255212 3.291897 3.853826 9 H 3.355068 2.187719 1.118213 2.203531 3.493015 10 H 3.856463 3.430944 2.180784 1.119296 2.184757 11 H 3.430949 3.856453 3.271897 2.184755 1.119296 12 H 2.187719 3.355067 3.696642 3.493019 2.203529 13 H 3.251291 2.734559 2.173107 1.119471 2.182855 14 H 2.734616 3.251379 3.264584 2.182854 1.119471 15 C 3.409571 2.924891 2.523857 3.837629 4.267627 16 C 2.850904 2.458922 1.536728 2.470922 2.910011 17 C 2.458904 2.850875 2.520911 2.910069 2.470928 18 C 2.924822 3.409446 3.501432 4.267636 3.837638 19 O 3.450842 3.450795 3.491958 4.655237 4.655246 20 H 3.878121 3.442054 2.190818 2.733184 3.330750 21 H 3.442043 3.878124 3.305248 3.330897 2.733238 22 O 3.581397 4.332168 4.637892 5.294797 4.614068 23 O 4.332367 3.581551 3.179674 4.614051 5.294794 6 7 8 9 10 6 C 0.000000 7 H 2.255212 0.000000 8 H 3.445589 2.631402 0.000000 9 H 3.696642 4.332791 2.470940 0.000000 10 H 3.271952 4.900761 4.236336 2.542094 0.000000 11 H 2.180781 4.236358 4.900760 4.191448 2.307065 12 H 1.118213 2.470941 4.332790 4.813984 4.191503 13 H 3.264545 4.119004 3.303125 2.515598 1.807142 14 H 2.173108 3.303184 4.119115 4.172183 2.928319 15 C 3.501497 4.201343 3.411824 2.814501 4.140517 16 C 2.520906 3.865193 3.296193 2.192145 2.706067 17 C 1.536727 3.296171 3.865155 3.501431 3.300862 18 C 2.523869 3.411757 4.201183 4.349329 4.734332 19 O 3.492017 3.972471 3.972389 4.032309 5.078073 20 H 3.305190 4.921797 4.239658 2.529693 2.486292 21 H 2.190819 4.239627 4.921791 4.222865 3.414936 22 O 3.179661 3.745537 5.065643 5.525032 5.802570 23 O 4.637984 5.065902 3.745727 3.040710 4.844606 11 12 13 14 15 11 H 0.000000 12 H 2.542114 0.000000 13 H 2.928358 4.172133 0.000000 14 H 1.807142 2.515568 2.301367 0.000000 15 C 4.734226 4.349416 4.678721 5.210299 0.000000 16 C 3.300723 3.501430 3.450939 3.933521 1.512014 17 C 2.706036 2.192147 3.933545 3.450942 2.413110 18 C 4.140523 2.814560 5.210251 4.678733 2.284067 19 O 5.078031 4.032415 5.534765 5.534812 1.397870 20 H 3.414677 4.222803 3.746417 4.415974 2.161476 21 H 2.486314 2.529665 4.416101 3.746438 3.177482 22 O 4.844672 3.040759 6.201228 5.318115 3.403630 23 O 5.802441 5.525148 5.318117 6.201306 1.219767 16 17 18 19 20 16 C 0.000000 17 C 1.548511 0.000000 18 C 2.413107 1.512016 0.000000 19 O 2.400960 2.400964 1.397872 0.000000 20 H 1.119809 2.220729 3.177535 3.142168 0.000000 21 H 2.220728 1.119809 2.161475 3.142127 2.374966 22 O 3.623825 2.507355 1.219767 2.220949 4.343661 23 O 2.507348 3.623827 3.403634 2.220953 2.892794 21 22 23 21 H 0.000000 22 O 2.892828 0.000000 23 O 4.343585 4.420570 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086415 0.8940304 0.6656859 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.9910624037 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159854537137 A.U. after 12 cycles Convg = 0.2662D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.05D-02 Max=1.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.13D-03 Max=2.79D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.21D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.86D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.62D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.20D-07 Max=5.22D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.02D-08 Max=5.48D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.79 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 0.001069611 -0.000019972 0.000406867 2 6 0.001070013 0.000020380 0.000406723 3 6 0.000207330 -0.000009886 0.000365848 4 6 -0.000070764 0.000012507 -0.000314546 5 6 -0.000070794 -0.000013193 -0.000313822 6 6 0.000206828 0.000009943 0.000366198 7 1 0.000151352 0.000017793 0.000007936 8 1 0.000151415 -0.000017756 0.000007889 9 1 0.000016932 -0.000002165 0.000031657 10 1 -0.000050579 -0.000002932 -0.000017154 11 1 -0.000050509 0.000002772 -0.000017095 12 1 0.000016829 0.000002172 0.000031713 13 1 0.000006833 -0.000002541 -0.000070473 14 1 0.000006840 0.000002508 -0.000070289 15 6 -0.000316186 -0.000012846 -0.000030387 16 6 -0.000027885 -0.000005515 0.000665012 17 6 -0.000027787 0.000005961 0.000664827 18 6 -0.000316047 0.000012977 -0.000030863 19 8 -0.000771721 -0.000000051 -0.001308990 20 1 0.000006626 -0.000010114 0.000049962 21 1 0.000006676 0.000010180 0.000049952 22 8 -0.000607144 0.000042563 -0.000440925 23 8 -0.000607870 -0.000042786 -0.000440039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308990 RMS 0.000335775 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 = 5.67551 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019275 -0.672150 1.454334 2 6 0 1.019297 0.671876 1.454410 3 6 0 1.151098 1.289464 0.090285 4 6 0 2.452352 0.762971 -0.532312 5 6 0 2.452293 -0.763080 -0.532436 6 6 0 1.151029 -1.289583 0.090134 7 1 0 0.936257 -1.315775 2.334671 8 1 0 0.936299 1.315402 2.334822 9 1 0 1.141023 2.406968 0.128038 10 1 0 2.551643 1.153617 -1.576512 11 1 0 2.551503 -1.153563 -1.576705 12 1 0 1.140903 -2.407091 0.127755 13 1 0 3.320176 1.150682 0.059015 14 1 0 3.320116 -1.150955 0.058784 15 6 0 -1.356831 1.142282 -0.218953 16 6 0 -0.003335 0.774299 -0.782860 17 6 0 -0.003408 -0.774257 -0.782909 18 6 0 -1.356909 -1.142143 -0.218947 19 8 0 -2.105932 0.000097 0.078599 20 1 0 0.089344 1.185748 -1.820725 21 1 0 0.089166 -1.185648 -1.820807 22 8 0 -1.901186 -2.209876 0.008134 23 8 0 -1.901046 2.210059 0.008074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344025 0.000000 3 C 2.392893 1.503205 0.000000 4 C 2.839021 2.451329 1.535606 0.000000 5 C 2.451339 2.839038 2.508750 1.526051 0.000000 6 C 1.503205 2.392890 2.579047 2.508757 1.535606 7 H 1.093682 2.175433 3.445388 3.852184 3.290006 8 H 2.175432 1.093682 2.254941 3.289994 3.852207 9 H 3.354825 2.187379 1.118187 2.204172 3.493546 10 H 3.855853 3.430255 2.181328 1.119293 2.184878 11 H 3.430259 3.855845 3.272365 2.184877 1.119293 12 H 2.187379 3.354824 3.696760 3.493549 2.204171 13 H 3.250196 2.733208 2.173738 1.119422 2.183008 14 H 2.733254 3.250269 3.265161 2.183007 1.119422 15 C 3.426066 2.944047 2.531205 3.840826 4.270609 16 C 2.853591 2.462041 1.536389 2.468461 2.907981 17 C 2.462024 2.853564 2.520773 2.908028 2.468467 18 C 2.943980 3.425952 3.506913 4.270612 3.840831 19 O 3.480155 3.480115 3.502977 4.661882 4.661890 20 H 3.878475 3.443166 2.188616 2.724437 3.322822 21 H 3.443157 3.878477 3.302446 3.322948 2.724487 22 O 3.603497 4.350337 4.644198 5.299359 4.619331 23 O 4.350525 3.603651 3.189018 4.619324 5.299364 6 7 8 9 10 6 C 0.000000 7 H 2.254941 0.000000 8 H 3.445386 2.631177 0.000000 9 H 3.696760 4.332433 2.470490 0.000000 10 H 3.272408 4.899461 4.234861 2.542878 0.000000 11 H 2.181326 4.234878 4.899461 4.192015 2.307180 12 H 1.118187 2.470492 4.332432 4.814060 4.192059 13 H 3.265128 4.116442 3.299894 2.516292 1.807097 14 H 2.173738 3.299941 4.116533 4.172776 2.928446 15 C 3.506974 4.221527 3.436595 2.821189 4.137543 16 C 2.520771 3.869140 3.300855 2.192008 2.702162 17 C 1.536389 3.300836 3.869105 3.501392 3.297695 18 C 2.531210 3.436528 4.221382 4.353878 4.731837 19 O 3.503028 4.009526 4.009456 4.042053 5.075727 20 H 3.302397 4.923637 4.242961 2.528851 2.474589 21 H 2.188618 4.242934 4.923630 4.220343 3.405236 22 O 3.188994 3.776676 5.088457 5.530341 5.801024 23 O 4.644285 5.088698 3.776863 3.050795 4.842873 11 12 13 14 15 11 H 0.000000 12 H 2.542894 0.000000 13 H 2.928478 4.172734 0.000000 14 H 1.807097 2.516268 2.301637 0.000000 15 C 4.731750 4.353955 4.685267 5.216311 0.000000 16 C 3.297580 3.501392 3.449078 3.931957 1.511739 17 C 2.702139 2.192009 3.931976 3.449081 2.413073 18 C 4.137550 2.821234 5.216266 4.685272 2.284424 19 O 5.075693 4.042142 5.546790 5.546829 1.397954 20 H 3.405018 4.220290 3.738038 4.408018 2.158468 21 H 2.474614 2.528827 4.408128 3.738061 3.174287 22 O 4.842928 3.050821 6.209554 5.327840 3.403653 23 O 5.800919 5.530447 5.327854 6.209630 1.219778 16 17 18 19 20 16 C 0.000000 17 C 1.548556 0.000000 18 C 2.413071 1.511741 0.000000 19 O 2.400503 2.400506 1.397956 0.000000 20 H 1.120287 2.219749 3.174337 3.135672 0.000000 21 H 2.219748 1.120287 2.158468 3.135633 2.371396 22 O 3.623923 2.507651 1.219778 2.220556 4.340184 23 O 2.507646 3.623924 3.403656 2.220559 2.890566 21 22 23 21 H 0.000000 22 O 2.890600 0.000000 23 O 4.340112 4.419935 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3082383 0.8897495 0.6634749 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6982846311 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160026669512 A.U. after 12 cycles Convg = 0.2865D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.05D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.11D-03 Max=2.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.54D-06 Max=5.35D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.15D-07 Max=5.52D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.00D-08 Max=5.46D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000713994 -0.000017354 0.000269691 2 6 0.000714289 0.000017793 0.000269537 3 6 0.000152178 -0.000011875 0.000258327 4 6 -0.000058907 0.000012691 -0.000218823 5 6 -0.000058931 -0.000013104 -0.000218274 6 6 0.000151828 0.000011956 0.000258679 7 1 0.000099709 0.000014594 -0.000001128 8 1 0.000099761 -0.000014560 -0.000001183 9 1 0.000012452 -0.000002307 0.000022261 10 1 -0.000037551 -0.000004262 -0.000003412 11 1 -0.000037500 0.000004143 -0.000003388 12 1 0.000012389 0.000002316 0.000022319 13 1 -0.000003277 -0.000003787 -0.000054831 14 1 -0.000003244 0.000003761 -0.000054682 15 6 -0.000220432 -0.000009424 -0.000009632 16 6 -0.000024407 -0.000004733 0.000462909 17 6 -0.000024354 0.000004944 0.000462816 18 6 -0.000220364 0.000009418 -0.000010010 19 8 -0.000445053 -0.000000052 -0.000837788 20 1 0.000003571 -0.000006740 0.000035066 21 1 0.000003608 0.000006774 0.000035068 22 8 -0.000414751 0.000041023 -0.000342206 23 8 -0.000415007 -0.000041215 -0.000341315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837788 RMS 0.000224916 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 = 5.93432 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034527 -0.672118 1.460319 2 6 0 1.034555 0.671857 1.460391 3 6 0 1.153988 1.289544 0.095446 4 6 0 2.451162 0.763042 -0.537147 5 6 0 2.451102 -0.763161 -0.537257 6 6 0 1.153912 -1.289660 0.095305 7 1 0 0.961052 -1.315655 2.341579 8 1 0 0.961107 1.315301 2.341721 9 1 0 1.144024 2.407008 0.133594 10 1 0 2.542448 1.153645 -1.582091 11 1 0 2.542319 -1.153619 -1.582262 12 1 0 1.143887 -2.407128 0.133329 13 1 0 3.323413 1.150828 0.047469 14 1 0 3.323346 -1.151100 0.047268 15 6 0 -1.360675 1.142460 -0.219317 16 6 0 -0.003393 0.774326 -0.773206 17 6 0 -0.003464 -0.774280 -0.773257 18 6 0 -1.360754 -1.142321 -0.219319 19 8 0 -2.114214 0.000096 0.066475 20 1 0 0.090843 1.183955 -1.812173 21 1 0 0.090678 -1.183851 -1.812255 22 8 0 -1.908305 -2.209558 0.002231 23 8 0 -1.908166 2.209737 0.002190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343975 0.000000 3 C 2.392753 1.502956 0.000000 4 C 2.838381 2.450561 1.536241 0.000000 5 C 2.450568 2.838394 2.509266 1.526203 0.000000 6 C 1.502956 2.392751 2.579204 2.509270 1.536241 7 H 1.093690 2.175338 3.445199 3.850775 3.288343 8 H 2.175338 1.093690 2.254688 3.288333 3.850793 9 H 3.354580 2.187035 1.118160 2.204797 3.494062 10 H 3.855321 3.429659 2.181839 1.119291 2.184987 11 H 3.429662 3.855315 3.272799 2.184986 1.119291 12 H 2.187036 3.354579 3.696880 3.494064 2.204796 13 H 3.249351 2.732149 2.174385 1.119365 2.183160 14 H 2.732184 3.249408 3.265758 2.183159 1.119364 15 C 3.442508 2.963109 2.538551 3.843836 4.273420 16 C 2.856241 2.465115 1.536078 2.465905 2.905870 17 C 2.465101 2.856217 2.520656 2.905906 2.465910 18 C 2.963047 3.442408 3.512403 4.273421 3.843838 19 O 3.508453 3.508420 3.513497 4.667880 4.667886 20 H 3.878756 3.444200 2.186421 2.715504 3.314739 21 H 3.444192 3.878758 3.299641 3.314841 2.715547 22 O 3.626293 4.369120 4.650811 5.303982 4.624666 23 O 4.369286 3.626435 3.198787 4.624667 5.303993 6 7 8 9 10 6 C 0.000000 7 H 2.254689 0.000000 8 H 3.445197 2.630956 0.000000 9 H 3.696880 4.332077 2.470042 0.000000 10 H 3.272832 4.898311 4.233565 2.543637 0.000000 11 H 2.181837 4.233579 4.898310 4.192548 2.307265 12 H 1.118160 2.470044 4.332076 4.814137 4.192582 13 H 3.265732 4.114272 3.297141 2.516972 1.807036 14 H 2.174385 3.297177 4.114343 4.173372 2.928560 15 C 3.512456 4.241572 3.461136 2.827922 4.134205 16 C 2.520655 3.872991 3.305403 2.191918 2.698052 17 C 1.536078 3.305386 3.872962 3.501386 3.294356 18 C 2.538551 3.461073 4.241447 4.358463 4.729017 19 O 3.513538 4.045313 4.045258 4.051401 5.072766 20 H 3.299600 4.925340 4.246110 2.528054 2.462564 21 H 2.186423 4.246088 4.925335 4.217835 3.395297 22 O 3.198757 3.808519 5.111885 5.535942 5.799174 23 O 4.650889 5.112097 3.808693 3.061379 4.840789 11 12 13 14 15 11 H 0.000000 12 H 2.543649 0.000000 13 H 2.928585 4.173339 0.000000 14 H 1.807036 2.516954 2.301928 0.000000 15 C 4.728949 4.358528 4.691687 5.222216 0.000000 16 C 3.294266 3.501386 3.447158 3.930347 1.511467 17 C 2.698036 2.191918 3.930362 3.447161 2.413040 18 C 4.134213 2.827954 5.222177 4.691688 2.284781 19 O 5.072740 4.051471 5.558088 5.558118 1.398032 20 H 3.395121 4.217791 3.729460 4.399895 2.155416 21 H 2.462591 2.528033 4.399986 3.729483 3.171057 22 O 4.840834 3.061388 6.218128 5.337840 3.403676 23 O 5.799092 5.536034 5.337861 6.218197 1.219792 16 17 18 19 20 16 C 0.000000 17 C 1.548606 0.000000 18 C 2.413039 1.511469 0.000000 19 O 2.400013 2.400015 1.398033 0.000000 20 H 1.120771 2.218767 3.171101 3.129396 0.000000 21 H 2.218767 1.120771 2.155417 3.129362 2.367806 22 O 3.624025 2.507952 1.219792 2.220157 4.336426 23 O 2.507949 3.624026 3.403677 2.220158 2.887937 21 22 23 21 H 0.000000 22 O 2.887969 0.000000 23 O 4.336361 4.419295 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3078276 0.8855028 0.6612771 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4098015508 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160131405611 A.U. after 11 cycles Convg = 0.9459D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.09D-03 Max=2.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.16D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.79D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.09D-07 Max=5.81D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.97D-08 Max=5.43D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373922 -0.000017463 0.000131647 2 6 0.000374091 0.000017901 0.000131485 3 6 0.000089366 -0.000014303 0.000144268 4 6 -0.000037050 0.000011629 -0.000109431 5 6 -0.000037065 -0.000011857 -0.000109051 6 6 0.000089167 0.000014392 0.000144614 7 1 0.000052677 0.000013857 -0.000014124 8 1 0.000052705 -0.000013824 -0.000014183 9 1 0.000006966 -0.000002472 0.000011931 10 1 -0.000020850 -0.000004634 0.000008694 11 1 -0.000020816 0.000004547 0.000008690 12 1 0.000006937 0.000002481 0.000011988 13 1 -0.000011111 -0.000004392 -0.000033989 14 1 -0.000011057 0.000004367 -0.000033875 15 6 -0.000132042 -0.000000401 0.000005779 16 6 -0.000024585 -0.000003987 0.000252028 17 6 -0.000024568 0.000004025 0.000252021 18 6 -0.000132033 0.000000265 0.000005509 19 8 -0.000165568 -0.000000039 -0.000394959 20 1 0.000000223 -0.000003377 0.000019382 21 1 0.000000249 0.000003386 0.000019394 22 8 -0.000214793 0.000039632 -0.000219343 23 8 -0.000214764 -0.000039734 -0.000218476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394959 RMS 0.000117275 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 = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 6.19307 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049837 -0.672075 1.466252 2 6 0 1.049876 0.671853 1.466310 3 6 0 1.156914 1.289625 0.100633 4 6 0 2.449909 0.763106 -0.541940 5 6 0 2.449849 -0.763244 -0.542021 6 6 0 1.156827 -1.289734 0.100521 7 1 0 0.985884 -1.315517 2.348335 8 1 0 0.985960 1.315223 2.348448 9 1 0 1.147085 2.407049 0.139151 10 1 0 2.533190 1.153660 -1.587568 11 1 0 2.533077 -1.153692 -1.587693 12 1 0 1.146926 -2.407161 0.138941 13 1 0 3.326539 1.150971 0.035925 14 1 0 3.326461 -1.151239 0.035783 15 6 0 -1.364416 1.142633 -0.219289 16 6 0 -0.003509 0.774344 -0.763417 17 6 0 -0.003576 -0.774300 -0.763463 18 6 0 -1.364498 -1.142502 -0.219313 19 8 0 -2.121173 0.000090 0.057436 20 1 0 0.092125 1.182175 -1.803484 21 1 0 0.091988 -1.182077 -1.803558 22 8 0 -1.916132 -2.209276 -0.005656 23 8 0 -1.915981 2.209444 -0.005640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343928 0.000000 3 C 2.392623 1.502722 0.000000 4 C 2.837742 2.449793 1.536866 0.000000 5 C 2.449798 2.837749 2.509772 1.526350 0.000000 6 C 1.502721 2.392622 2.579358 2.509774 1.536866 7 H 1.093699 2.175248 3.445022 3.849380 3.286694 8 H 2.175247 1.093699 2.254452 3.286688 3.849390 9 H 3.354349 2.186711 1.118131 2.205399 3.494560 10 H 3.854797 3.429071 2.182348 1.119288 2.185094 11 H 3.429072 3.854794 3.273235 2.185093 1.119288 12 H 2.186711 3.354349 3.696998 3.494561 2.205398 13 H 3.248493 2.731071 2.175014 1.119307 2.183307 14 H 2.731091 3.248524 3.266337 2.183306 1.119307 15 C 3.458732 2.981892 2.545792 3.846715 4.276112 16 C 2.858862 2.468158 1.535798 2.463420 2.903818 17 C 2.468149 2.858848 2.520553 2.903839 2.463423 18 C 2.981853 3.458672 3.517829 4.276112 3.846715 19 O 3.534385 3.534366 3.522871 4.672926 4.672929 20 H 3.878998 3.445180 2.184257 2.706706 3.306782 21 H 3.445175 3.879000 3.296865 3.306842 2.706732 22 O 3.650544 4.389168 4.658027 5.308952 4.630387 23 O 4.389270 3.650634 3.209368 4.630389 5.308959 6 7 8 9 10 6 C 0.000000 7 H 2.254452 0.000000 8 H 3.445021 2.630740 0.000000 9 H 3.696998 4.331740 2.469623 0.000000 10 H 3.273254 4.897174 4.232286 2.544372 0.000000 11 H 2.182347 4.232293 4.897174 4.193071 2.307352 12 H 1.118131 2.469624 4.331740 4.814210 4.193090 13 H 3.266323 4.112112 3.294397 2.517620 1.806970 14 H 2.175014 3.294417 4.112152 4.173940 2.928670 15 C 3.517861 4.261349 3.485301 2.834584 4.130816 16 C 2.520553 3.876779 3.309879 2.191853 2.694058 17 C 1.535798 3.309869 3.876761 3.501388 3.291103 18 C 2.545791 3.485261 4.261274 4.363010 4.726146 19 O 3.522895 4.078338 4.078307 4.059759 5.069502 20 H 3.296840 4.926953 4.249138 2.527269 2.450761 21 H 2.184259 4.249125 4.926950 4.215350 3.385525 22 O 3.209347 3.842106 5.136734 5.542087 5.797262 23 O 4.658075 5.136863 3.842216 3.072847 4.838626 11 12 13 14 15 11 H 0.000000 12 H 2.544379 0.000000 13 H 2.928684 4.173923 0.000000 14 H 1.806970 2.517610 2.302210 0.000000 15 C 4.726107 4.363049 4.697900 5.227928 0.000000 16 C 3.291052 3.501389 3.445289 3.928778 1.511217 17 C 2.694049 2.191853 3.928786 3.445291 2.413015 18 C 4.130821 2.834600 5.227906 4.697899 2.285134 19 O 5.069488 4.059799 5.567994 5.568011 1.398092 20 H 3.385423 4.215323 3.720999 4.391885 2.152382 21 H 2.450779 2.527257 4.391939 3.721014 3.167853 22 O 4.838653 3.072847 6.227246 5.348453 3.403722 23 O 5.797215 5.542142 5.348468 6.227287 1.219818 16 17 18 19 20 16 C 0.000000 17 C 1.548645 0.000000 18 C 2.413015 1.511218 0.000000 19 O 2.399535 2.399536 1.398093 0.000000 20 H 1.121254 2.217791 3.167881 3.123945 0.000000 21 H 2.217791 1.121254 2.152383 3.123924 2.364252 22 O 3.624130 2.508246 1.219818 2.219757 4.332115 23 O 2.508244 3.624130 3.403723 2.219758 2.884443 21 22 23 21 H 0.000000 22 O 2.884465 0.000000 23 O 4.332074 4.418720 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074223 0.8812787 0.6590755 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1254235786 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160170405244 A.U. after 12 cycles Convg = 0.2313D-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 0.000040262 -0.000017898 -0.000001067 2 6 0.000040335 0.000018215 -0.000001186 3 6 0.000026174 -0.000016563 0.000031060 4 6 -0.000011678 0.000010018 -0.000002742 5 6 -0.000011695 -0.000010085 -0.000002564 6 6 0.000026105 0.000016630 0.000031306 7 1 0.000006909 0.000013497 -0.000026918 8 1 0.000006926 -0.000013495 -0.000026982 9 1 0.000001355 -0.000002579 0.000001693 10 1 -0.000003813 -0.000004676 0.000019097 11 1 -0.000003788 0.000004618 0.000019032 12 1 0.000001360 0.000002592 0.000001736 13 1 -0.000017299 -0.000004677 -0.000012576 14 1 -0.000017187 0.000004621 -0.000012471 15 6 -0.000050864 0.000031160 0.000013904 16 6 -0.000020543 -0.000000711 0.000040035 17 6 -0.000020643 0.000000640 0.000040063 18 6 -0.000051035 -0.000031622 0.000013807 19 8 0.000044769 -0.000000003 -0.000037686 20 1 -0.000002318 -0.000000143 0.000003473 21 1 -0.000002314 0.000000142 0.000003491 22 8 0.000009563 0.000056881 -0.000047583 23 8 0.000009418 -0.000056560 -0.000046923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056881 RMS 0.000023493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042185 -0.672101 1.463265 2 6 0 1.042217 0.671851 1.463333 3 6 0 1.155441 1.289581 0.098044 4 6 0 2.450511 0.763075 -0.539536 5 6 0 2.450451 -0.763201 -0.539636 6 6 0 1.155361 -1.289695 0.097911 7 1 0 0.973485 -1.315594 2.344908 8 1 0 0.973548 1.315258 2.345042 9 1 0 1.145539 2.407025 0.136382 10 1 0 2.537796 1.153658 -1.584805 11 1 0 2.537673 -1.153652 -1.584961 12 1 0 1.145394 -2.407143 0.136133 13 1 0 3.324938 1.150900 0.041698 14 1 0 3.324867 -1.151171 0.041518 15 6 0 -1.362576 1.142546 -0.219384 16 6 0 -0.003460 0.774335 -0.768310 17 6 0 -0.003530 -0.774290 -0.768359 18 6 0 -1.362655 -1.142409 -0.219393 19 8 0 -2.117923 0.000094 0.061227 20 1 0 0.091495 1.183059 -1.807829 21 1 0 0.091338 -1.182955 -1.807909 22 8 0 -1.912045 -2.209405 -0.001272 23 8 0 -1.911904 2.209580 -0.001296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343952 0.000000 3 C 2.392666 1.502805 0.000000 4 C 2.838014 2.450121 1.536529 0.000000 5 C 2.450128 2.838024 2.509503 1.526277 0.000000 6 C 1.502805 2.392664 2.579276 2.509506 1.536529 7 H 1.093663 2.175279 3.445061 3.849999 3.287425 8 H 2.175278 1.093663 2.254494 3.287417 3.850014 9 H 3.354447 2.186847 1.118145 2.205082 3.494300 10 H 3.854994 3.429291 2.182054 1.119268 2.185030 11 H 3.429293 3.854989 3.272989 2.185029 1.119268 12 H 2.186848 3.354446 3.696934 3.494302 2.205081 13 H 3.248868 2.731547 2.174656 1.119314 2.183223 14 H 2.731576 3.248916 3.266018 2.183222 1.119314 15 C 3.450670 2.972561 2.542201 3.845273 4.274764 16 C 2.857530 2.466612 1.535936 2.464638 2.904822 17 C 2.466599 2.857509 2.520601 2.904853 2.464642 18 C 2.972505 3.450582 3.515132 4.274763 3.845274 19 O 3.521908 3.521881 3.518386 4.670508 4.670513 20 H 3.878851 3.444663 2.185333 2.711072 3.310727 21 H 3.444657 3.878853 3.298243 3.310816 2.711111 22 O 3.638083 4.378854 4.654270 5.306341 4.627387 23 O 4.379002 3.638211 3.203883 4.627390 5.306352 6 7 8 9 10 6 C 0.000000 7 H 2.254494 0.000000 8 H 3.445059 2.630852 0.000000 9 H 3.696934 4.331869 2.469760 0.000000 10 H 3.273016 4.897644 4.232810 2.543972 0.000000 11 H 2.182052 4.232821 4.897644 4.192789 2.307310 12 H 1.118145 2.469761 4.331868 4.814168 4.192817 13 H 3.265996 4.113113 3.295670 2.517260 1.806962 14 H 2.174656 3.295700 4.113173 4.173635 2.928590 15 C 3.515178 4.251497 3.473267 2.831274 4.132481 16 C 2.520601 3.874836 3.307582 2.191881 2.696022 17 C 1.535935 3.307568 3.874811 3.501383 3.292705 18 C 2.542200 3.473210 4.251388 4.360745 4.727557 19 O 3.518421 4.062394 4.062347 4.055755 5.071079 20 H 3.298207 4.926094 4.247568 2.527659 2.456622 21 H 2.185335 4.247549 4.926090 4.216582 3.390382 22 O 3.203854 3.824885 5.123971 5.538880 5.798177 23 O 4.654340 5.124158 3.825042 3.066903 4.839659 11 12 13 14 15 11 H 0.000000 12 H 2.543982 0.000000 13 H 2.928611 4.173608 0.000000 14 H 1.806962 2.517245 2.302071 0.000000 15 C 4.727500 4.360802 4.694787 5.225067 0.000000 16 C 3.292630 3.501384 3.446179 3.929524 1.511322 17 C 2.696009 2.191881 3.929536 3.446182 2.413014 18 C 4.132488 2.831300 5.225033 4.694786 2.284956 19 O 5.071058 4.055815 5.563225 5.563251 1.398030 20 H 3.390232 4.216544 3.725177 4.395840 2.153862 21 H 2.456647 2.527641 4.395918 3.725198 3.169422 22 O 4.839697 3.066906 6.222499 5.342934 3.403684 23 O 5.798107 5.538961 5.342955 6.222559 1.219789 16 17 18 19 20 16 C 0.000000 17 C 1.548625 0.000000 18 C 2.413013 1.511323 0.000000 19 O 2.399694 2.399695 1.398031 0.000000 20 H 1.121014 2.218274 3.169461 3.126388 0.000000 21 H 2.218274 1.121014 2.153863 3.126357 2.366014 22 O 3.624051 2.508068 1.219789 2.219950 4.334355 23 O 2.508065 3.624052 3.403685 2.219951 2.886332 21 22 23 21 H 0.000000 22 O 2.886362 0.000000 23 O 4.334296 4.418985 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3076432 0.8834088 0.6601859 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2701625648 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160158932046 A.U. after 11 cycles Convg = 0.6028D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203424 -0.000004011 0.000074638 2 6 0.000203533 0.000004418 0.000074487 3 6 0.000043409 -0.000003152 0.000073347 4 6 -0.000018830 0.000003349 -0.000061270 5 6 -0.000018839 -0.000003531 -0.000060968 6 6 0.000043288 0.000003231 0.000073653 7 1 0.000028037 0.000003508 0.000000428 8 1 0.000028059 -0.000003467 0.000000392 9 1 0.000003574 -0.000000604 0.000006334 10 1 -0.000010768 -0.000001146 -0.000001036 11 1 -0.000010749 0.000001090 -0.000001019 12 1 0.000003558 0.000000613 0.000006383 13 1 -0.000001026 -0.000001015 -0.000015378 14 1 -0.000001006 0.000001002 -0.000015309 15 6 -0.000060473 0.000010151 0.000002767 16 6 -0.000006589 0.000000085 0.000133497 17 6 -0.000006577 -0.000000104 0.000133521 18 6 -0.000060562 -0.000010321 0.000002554 19 8 -0.000110295 -0.000000057 -0.000173184 20 1 0.000000816 -0.000001930 0.000010069 21 1 0.000000836 0.000001928 0.000010077 22 8 -0.000126437 0.000019450 -0.000137392 23 8 -0.000126382 -0.000019489 -0.000136590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203533 RMS 0.000063139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000109 Magnitude of corrector gradient = 0.0005219178 Magnitude of analytic gradient = 0.0005244707 Magnitude of difference = 0.0000426523 Angle between gradients (degrees)= 4.6638 Pt 25 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12906 NET REACTION COORDINATE UP TO THIS POINT = 6.32213 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057535 -0.672062 1.469222 2 6 0 1.057576 0.671842 1.469278 3 6 0 1.158359 1.289664 0.103249 4 6 0 2.449247 0.763142 -0.544345 5 6 0 2.449187 -0.763283 -0.544423 6 6 0 1.158270 -1.289772 0.103138 7 1 0 0.998395 -1.315464 2.351701 8 1 0 0.998475 1.315172 2.351813 9 1 0 1.148584 2.407068 0.141967 10 1 0 2.528505 1.153680 -1.590305 11 1 0 2.528395 -1.153719 -1.590425 12 1 0 1.148419 -2.407179 0.141759 13 1 0 3.328073 1.151042 0.030125 14 1 0 3.327992 -1.151310 0.029991 15 6 0 -1.366361 1.142725 -0.219471 16 6 0 -0.003569 0.774357 -0.758511 17 6 0 -0.003636 -0.774311 -0.758558 18 6 0 -1.366443 -1.142593 -0.219497 19 8 0 -2.125287 0.000090 0.051238 20 1 0 0.092833 1.181265 -1.799137 21 1 0 0.092698 -1.181163 -1.799213 22 8 0 -1.919668 -2.209110 -0.008616 23 8 0 -1.919520 2.209277 -0.008597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343903 0.000000 3 C 2.392574 1.502630 0.000000 4 C 2.837450 2.449441 1.537204 0.000000 5 C 2.449445 2.837456 2.510041 1.526426 0.000000 6 C 1.502630 2.392573 2.579436 2.510043 1.537203 7 H 1.093725 2.175214 3.444969 3.848722 3.285915 8 H 2.175213 1.093725 2.254385 3.285910 3.848730 9 H 3.354241 2.186560 1.118117 2.205729 3.494828 10 H 3.854580 3.428827 2.182640 1.119301 2.185156 11 H 3.428828 3.854577 3.273477 2.185156 1.119301 12 H 2.186561 3.354240 3.697056 3.494829 2.205728 13 H 3.248083 2.730558 2.175367 1.119293 2.183389 14 H 2.730575 3.248110 3.266654 2.183388 1.119292 15 C 3.467046 2.991501 2.549500 3.848180 4.277484 16 C 2.860220 2.469734 1.535659 2.462174 2.902789 17 C 2.469725 2.860207 2.520503 2.902807 2.462177 18 C 2.991461 3.466988 3.520606 4.277481 3.848180 19 O 3.548637 3.548621 3.528177 4.675824 4.675828 20 H 3.879129 3.445690 2.183156 2.702225 3.302723 21 H 3.445687 3.879130 3.295448 3.302777 2.702251 22 O 3.662002 4.398641 4.661350 5.311187 4.632969 23 O 4.398741 3.662093 3.214271 4.632975 5.311198 6 7 8 9 10 6 C 0.000000 7 H 2.254385 0.000000 8 H 3.444968 2.630636 0.000000 9 H 3.697056 4.331596 2.469450 0.000000 10 H 3.273492 4.896664 4.231709 2.544785 0.000000 11 H 2.182639 4.231716 4.896664 4.193359 2.307399 12 H 1.118117 2.469451 4.331595 4.814247 4.193375 13 H 3.266642 4.111054 3.293053 2.517991 1.806962 14 H 2.175366 3.293069 4.111088 4.174256 2.928741 15 C 3.520636 4.271497 3.497668 2.837983 4.129078 16 C 2.520504 3.878750 3.312202 2.191817 2.692056 17 C 1.535659 3.312193 3.878733 3.501389 3.289481 18 C 2.549496 3.497628 4.271426 4.365331 4.724680 19 O 3.528198 4.096364 4.096337 4.064481 5.067860 20 H 3.295426 4.927794 4.250706 2.526874 2.444764 21 H 2.183158 4.250695 4.927791 4.214080 3.380574 22 O 3.214245 3.858081 5.148567 5.544903 5.796235 23 O 4.661397 5.148693 3.858193 3.078158 4.837459 11 12 13 14 15 11 H 0.000000 12 H 2.544790 0.000000 13 H 2.928753 4.174241 0.000000 14 H 1.806962 2.517983 2.302352 0.000000 15 C 4.724648 4.365366 4.701071 5.230849 0.000000 16 C 3.289438 3.501390 3.444369 3.928006 1.511112 17 C 2.692050 2.191817 3.928013 3.444370 2.413019 18 C 4.129084 2.837995 5.230827 4.701069 2.285318 19 O 5.067849 4.064516 5.573533 5.573547 1.398165 20 H 3.380485 4.214056 3.716705 4.387810 2.150832 21 H 2.444783 2.526862 4.387859 3.716720 3.166211 22 O 4.837482 3.078149 6.231445 5.353351 3.403734 23 O 5.796195 5.544955 5.353372 6.231486 1.219831 16 17 18 19 20 16 C 0.000000 17 C 1.548668 0.000000 18 C 2.413018 1.511113 0.000000 19 O 2.399347 2.399348 1.398166 0.000000 20 H 1.121504 2.217293 3.166238 3.120756 0.000000 21 H 2.217292 1.121504 2.150833 3.120735 2.362428 22 O 3.624203 2.508434 1.219831 2.219556 4.330215 23 O 2.508432 3.624203 3.403735 2.219556 2.883124 21 22 23 21 H 0.000000 22 O 2.883146 0.000000 23 O 4.330175 4.418388 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072261 0.8791640 0.6579736 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.9811940103 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160165412296 A.U. after 12 cycles Convg = 0.2555D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.07D-03 Max=2.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.05D-04 Max=4.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=3.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.31D-06 Max=5.16D-05 LinEq1: Iter= 7 NonCon= 44 RMS=6.99D-07 Max=6.22D-06 LinEq1: Iter= 8 NonCon= 3 RMS=8.93D-08 Max=5.36D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.18D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.25D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127386 -0.000027493 -0.000075741 2 6 -0.000127332 0.000027674 -0.000076051 3 6 0.000004335 -0.000026029 -0.000016560 4 6 -0.000002518 0.000014113 0.000056022 5 6 -0.000002531 -0.000014095 0.000056123 6 6 0.000004313 0.000026112 -0.000016299 7 1 -0.000015550 0.000020284 -0.000047843 8 1 -0.000015566 -0.000020138 -0.000047720 9 1 -0.000000899 -0.000003936 -0.000003120 10 1 0.000004036 -0.000007083 0.000034575 11 1 0.000004057 0.000007028 0.000034490 12 1 -0.000000885 0.000003951 -0.000003072 13 1 -0.000029596 -0.000007176 -0.000006814 14 1 -0.000029461 0.000007120 -0.000006712 15 6 -0.000026369 0.000023513 0.000025401 16 6 -0.000032886 -0.000003673 -0.000058397 17 6 -0.000032992 0.000003544 -0.000058323 18 6 -0.000026427 -0.000023969 0.000025332 19 8 0.000231779 0.000000012 0.000167112 20 1 -0.000005369 0.000001661 -0.000003308 21 1 -0.000005366 -0.000001671 -0.000003280 22 8 0.000116258 0.000063271 0.000011761 23 8 0.000116355 -0.000063019 0.000012423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231779 RMS 0.000053074 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= -0.0000002809 Current lowest Hessian eigenvalue = 0.0001995267 Pt 26 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049855 -0.672080 1.466233 2 6 0 1.049892 0.671848 1.466294 3 6 0 1.156902 1.289622 0.100646 4 6 0 2.449874 0.763108 -0.541928 5 6 0 2.449814 -0.763243 -0.542016 6 6 0 1.156817 -1.289733 0.100527 7 1 0 0.985926 -1.315527 2.348281 8 1 0 0.985999 1.315218 2.348401 9 1 0 1.147067 2.407046 0.139170 10 1 0 2.533154 1.153667 -1.587535 11 1 0 2.533039 -1.153688 -1.587669 12 1 0 1.146911 -2.407160 0.138947 13 1 0 3.326490 1.150971 0.035927 14 1 0 3.326414 -1.151240 0.035773 15 6 0 -1.364454 1.142635 -0.219377 16 6 0 -0.003523 0.774345 -0.763400 17 6 0 -0.003591 -0.774300 -0.763448 18 6 0 -1.364535 -1.142502 -0.219397 19 8 0 -2.121439 0.000092 0.056646 20 1 0 0.092135 1.182165 -1.803472 21 1 0 0.091992 -1.182063 -1.803549 22 8 0 -1.915942 -2.209261 -0.005205 23 8 0 -1.915796 2.209431 -0.005202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343928 0.000000 3 C 2.392605 1.502694 0.000000 4 C 2.837698 2.449742 1.536846 0.000000 5 C 2.449747 2.837706 2.509759 1.526351 0.000000 6 C 1.502694 2.392604 2.579355 2.509761 1.536846 7 H 1.093673 2.175237 3.444981 3.849309 3.286609 8 H 2.175236 1.093673 2.254388 3.286603 3.849320 9 H 3.354335 2.186689 1.118131 2.205388 3.494552 10 H 3.854741 3.429006 2.182317 1.119270 2.185086 11 H 3.429008 3.854737 3.273213 2.185085 1.119270 12 H 2.186690 3.354334 3.696994 3.494553 2.205387 13 H 3.248439 2.731008 2.174977 1.119289 2.183298 14 H 2.731031 3.248475 3.266312 2.183297 1.119289 15 C 3.458809 2.981978 2.545831 3.846710 4.276109 16 C 2.858848 2.468142 1.535797 2.463399 2.903799 17 C 2.468132 2.858832 2.520551 2.903822 2.463402 18 C 2.981933 3.458740 3.517854 4.276108 3.846711 19 O 3.534947 3.534926 3.523115 4.673049 4.673054 20 H 3.878972 3.445155 2.184249 2.706665 3.306741 21 H 3.445150 3.878973 3.296850 3.306809 2.706696 22 O 3.650206 4.388880 4.657870 5.308804 4.630223 23 O 4.388998 3.650310 3.209162 4.630227 5.308814 6 7 8 9 10 6 C 0.000000 7 H 2.254388 0.000000 8 H 3.444980 2.630746 0.000000 9 H 3.696994 4.331707 2.469561 0.000000 10 H 3.273234 4.897089 4.232184 2.544348 0.000000 11 H 2.182316 4.232192 4.897089 4.193056 2.307355 12 H 1.118131 2.469562 4.331706 4.814206 4.193077 13 H 3.266296 4.112035 3.294300 2.517592 1.806936 14 H 2.174977 3.294323 4.112080 4.173924 2.928649 15 C 3.517891 4.261422 3.485383 2.834612 4.130778 16 C 2.520551 3.876743 3.309834 2.191849 2.694033 17 C 1.535796 3.309823 3.876723 3.501385 3.291086 18 C 2.545829 3.485337 4.261336 4.363027 4.726116 19 O 3.523142 4.078990 4.078954 4.059972 5.069448 20 H 3.296822 4.926904 4.249088 2.527266 2.450717 21 H 2.184250 4.249073 4.926901 4.215335 3.385494 22 O 3.209137 3.841678 5.136407 5.541945 5.797198 23 O 4.657926 5.136555 3.841806 3.072625 4.838550 11 12 13 14 15 11 H 0.000000 12 H 2.544356 0.000000 13 H 2.928665 4.173904 0.000000 14 H 1.806936 2.517581 2.302210 0.000000 15 C 4.726073 4.363071 4.697893 5.227925 0.000000 16 C 3.291029 3.501386 3.445251 3.928744 1.511202 17 C 2.694024 2.191849 3.928753 3.445253 2.413007 18 C 4.130784 2.834631 5.227898 4.697892 2.285137 19 O 5.069432 4.060017 5.568202 5.568222 1.398077 20 H 3.385379 4.215305 3.720942 4.391829 2.152341 21 H 2.450738 2.527252 4.391889 3.720959 3.167816 22 O 4.838580 3.072623 6.227033 5.348213 3.403706 23 O 5.797146 5.542009 5.348232 6.227082 1.219796 16 17 18 19 20 16 C 0.000000 17 C 1.548645 0.000000 18 C 2.413006 1.511203 0.000000 19 O 2.399482 2.399483 1.398078 0.000000 20 H 1.121257 2.217784 3.167848 3.123659 0.000000 21 H 2.217784 1.121257 2.152342 3.123634 2.364228 22 O 3.624102 2.508213 1.219796 2.219750 4.332194 23 O 2.508212 3.624102 3.403707 2.219751 2.884587 21 22 23 21 H 0.000000 22 O 2.884611 0.000000 23 O 4.332147 4.418692 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074417 0.8812951 0.6590833 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1276316136 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160170352477 A.U. after 11 cycles Convg = 0.4838D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036494 -0.000006603 0.000007486 2 6 0.000036571 0.000006902 0.000007310 3 6 0.000014173 -0.000006113 0.000019021 4 6 -0.000006237 0.000003781 -0.000007268 5 6 -0.000006241 -0.000003888 -0.000007063 6 6 0.000014106 0.000006183 0.000019277 7 1 0.000005522 0.000005094 -0.000009343 8 1 0.000005528 -0.000005020 -0.000009321 9 1 0.000000954 -0.000000962 0.000001333 10 1 -0.000002489 -0.000001765 0.000006552 11 1 -0.000002476 0.000001722 0.000006556 12 1 0.000000946 0.000000971 0.000001376 13 1 -0.000006212 -0.000001734 -0.000006057 14 1 -0.000006185 0.000001722 -0.000006003 15 6 -0.000022858 0.000005671 0.000007173 16 6 -0.000008892 -0.000000942 0.000029250 17 6 -0.000008891 0.000000893 0.000029293 18 6 -0.000022896 -0.000005821 0.000007018 19 8 0.000020544 -0.000000042 -0.000002560 20 1 -0.000000893 -0.000000261 0.000002499 21 1 -0.000000877 0.000000254 0.000002511 22 8 -0.000019915 0.000016488 -0.000049849 23 8 -0.000019775 -0.000016534 -0.000049191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049849 RMS 0.000014551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040042 Magnitude of corrector gradient = 0.0000937109 Magnitude of analytic gradient = 0.0001208708 Magnitude of difference = 0.0000686085 Angle between gradients (degrees)= 34.4341 Pt 26 Step number 2 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046026 -0.672090 1.464729 2 6 0 1.046061 0.671850 1.464794 3 6 0 1.156172 1.289599 0.099347 4 6 0 2.450177 0.763091 -0.540720 5 6 0 2.450117 -0.763222 -0.540814 6 6 0 1.156090 -1.289712 0.099222 7 1 0 0.979707 -1.315562 2.346548 8 1 0 0.979775 1.315241 2.346674 9 1 0 1.146305 2.407033 0.137777 10 1 0 2.535468 1.153664 -1.586141 11 1 0 2.535349 -1.153671 -1.586286 12 1 0 1.146154 -2.407149 0.137541 13 1 0 3.325681 1.150935 0.038823 14 1 0 3.325608 -1.151205 0.038657 15 6 0 -1.363516 1.142591 -0.219368 16 6 0 -0.003504 0.774340 -0.765840 17 6 0 -0.003573 -0.774294 -0.765889 18 6 0 -1.363597 -1.142456 -0.219383 19 8 0 -2.119626 0.000093 0.059005 20 1 0 0.091791 1.182611 -1.805636 21 1 0 0.091642 -1.182508 -1.805715 22 8 0 -1.913999 -2.209329 -0.003290 23 8 0 -1.913855 2.209501 -0.003300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343940 0.000000 3 C 2.392619 1.502725 0.000000 4 C 2.837819 2.449888 1.536667 0.000000 5 C 2.449894 2.837828 2.509616 1.526313 0.000000 6 C 1.502725 2.392617 2.579311 2.509619 1.536667 7 H 1.093645 2.175248 3.444984 3.849597 3.286951 8 H 2.175247 1.093645 2.254385 3.286943 3.849610 9 H 3.354379 2.186751 1.118138 2.205218 3.494414 10 H 3.854819 3.429093 2.182156 1.119253 2.185050 11 H 3.429096 3.854814 3.273081 2.185049 1.119253 12 H 2.186752 3.354378 3.696959 3.494415 2.205217 13 H 3.248608 2.731224 2.174778 1.119286 2.183251 14 H 2.731250 3.248650 3.266138 2.183251 1.119286 15 C 3.454728 2.977257 2.544017 3.845978 4.275424 16 C 2.858166 2.467350 1.535868 2.464012 2.904305 17 C 2.467339 2.858147 2.520575 2.904332 2.464016 18 C 2.977207 3.454650 3.516492 4.275423 3.845979 19 O 3.528348 3.528324 3.520697 4.671717 4.671722 20 H 3.878888 3.444883 2.184792 2.708873 3.308737 21 H 3.444877 3.878890 3.297545 3.308815 2.708908 22 O 3.644164 4.383881 4.656070 5.307556 4.628787 23 O 4.384014 3.644279 3.206528 4.628791 5.307566 6 7 8 9 10 6 C 0.000000 7 H 2.254385 0.000000 8 H 3.444983 2.630803 0.000000 9 H 3.696959 4.331760 2.469609 0.000000 10 H 3.273105 4.897296 4.232413 2.544131 0.000000 11 H 2.182155 4.232424 4.897296 4.192905 2.307335 12 H 1.118138 2.469610 4.331759 4.814182 4.192930 13 H 3.266119 4.112517 3.294913 2.517391 1.806918 14 H 2.174778 3.294939 4.112569 4.173756 2.928602 15 C 3.516533 4.256423 3.479281 2.832944 4.131618 16 C 2.520575 3.875739 3.308648 2.191865 2.695025 17 C 1.535867 3.308636 3.875716 3.501382 3.291894 18 C 2.544015 3.479230 4.256326 4.361885 4.726828 19 O 3.520728 4.070585 4.070544 4.057816 5.070220 20 H 3.297513 4.926449 4.248269 2.527462 2.453686 21 H 2.184794 4.248252 4.926445 4.215956 3.387949 22 O 3.206501 3.833287 5.130190 5.540411 5.797663 23 O 4.656132 5.130357 3.833428 3.069772 4.839076 11 12 13 14 15 11 H 0.000000 12 H 2.544140 0.000000 13 H 2.928620 4.173733 0.000000 14 H 1.806919 2.517378 2.302139 0.000000 15 C 4.726778 4.361935 4.696308 5.226467 0.000000 16 C 3.291828 3.501383 3.445690 3.929112 1.511249 17 C 2.695015 2.191865 3.929122 3.445693 2.413002 18 C 4.131625 2.832966 5.226437 4.696307 2.285046 19 O 5.070202 4.057869 5.565628 5.565651 1.398033 20 H 3.387817 4.215922 3.723047 4.393823 2.153083 21 H 2.453708 2.527447 4.393892 3.723066 3.168606 22 O 4.839110 3.069773 6.224741 5.345547 3.403687 23 O 5.797602 5.540483 5.345567 6.224795 1.219778 16 17 18 19 20 16 C 0.000000 17 C 1.548634 0.000000 18 C 2.413001 1.511250 0.000000 19 O 2.399542 2.399543 1.398033 0.000000 20 H 1.121135 2.218028 3.168641 3.124997 0.000000 21 H 2.218027 1.121135 2.153084 3.124969 2.365119 22 O 3.624052 2.508109 1.219778 2.219844 4.333232 23 O 2.508107 3.624053 3.403688 2.219845 2.885401 21 22 23 21 H 0.000000 22 O 2.885428 0.000000 23 O 4.333180 4.418830 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3075559 0.8823646 0.6596398 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2011402110 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160166653779 A.U. after 11 cycles Convg = 0.2700D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117595 0.000004940 0.000049166 2 6 0.000117688 -0.000004578 0.000049036 3 6 0.000017578 0.000004949 0.000035387 4 6 -0.000008117 -0.000002005 -0.000038682 5 6 -0.000008113 0.000001832 -0.000038422 6 6 0.000017487 -0.000004879 0.000035647 7 1 0.000015968 -0.000003308 0.000011481 8 1 0.000015982 0.000003361 0.000011467 9 1 0.000001798 0.000000688 0.000003485 10 1 -0.000005670 0.000001196 -0.000008628 11 1 -0.000005660 -0.000001234 -0.000008574 12 1 0.000001779 -0.000000683 0.000003527 13 1 0.000006548 0.000001276 -0.000004975 14 1 0.000006515 -0.000001261 -0.000004946 15 6 -0.000018129 -0.000004014 -0.000001422 16 6 0.000004120 0.000000557 0.000072215 17 6 0.000004184 -0.000000570 0.000072255 18 6 -0.000018142 0.000004015 -0.000001622 19 8 -0.000084552 -0.000000075 -0.000076395 20 1 0.000001429 -0.000001226 0.000005285 21 1 0.000001454 0.000001220 0.000005288 22 8 -0.000090972 -0.000009586 -0.000085629 23 8 -0.000090771 0.000009386 -0.000084944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117688 RMS 0.000037199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030083 Magnitude of corrector gradient = 0.0003094268 Magnitude of analytic gradient = 0.0003090009 Magnitude of difference = 0.0000422666 Angle between gradients (degrees)= 7.8375 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000016452 Current lowest Hessian eigenvalue = 0.0000054319 Pt 26 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06461 NET REACTION COORDINATE UP TO THIS POINT = 6.38674 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000883 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 0.929241 -0.703513 1.421554 2 6 0 0.929284 0.703242 1.421689 3 6 0 1.398073 1.361145 0.298987 4 6 0 2.483128 0.761421 -0.527138 5 6 0 2.483050 -0.761425 -0.527314 6 6 0 1.397945 -1.361234 0.298696 7 1 0 0.419708 -1.251878 2.228728 8 1 0 0.419748 1.251469 2.228956 9 1 0 1.238573 2.445477 0.181958 10 1 0 2.430293 1.145147 -1.580411 11 1 0 2.430142 -1.144897 -1.580675 12 1 0 1.238509 -2.445569 0.181572 13 1 0 3.460699 1.128178 -0.103866 14 1 0 3.460592 -1.128381 -0.104154 15 6 0 -1.386119 1.139670 -0.254389 16 6 0 -0.207379 0.697804 -1.049792 17 6 0 -0.207433 -0.697856 -1.049753 18 6 0 -1.386244 -1.139562 -0.254325 19 8 0 -2.073740 0.000098 0.208500 20 1 0 0.239222 1.355081 -1.800304 21 1 0 0.238984 -1.355188 -1.800335 22 8 0 -1.867321 -2.219745 0.046687 23 8 0 -1.867091 2.219912 0.046581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406754 0.000000 3 C 2.396408 1.383134 0.000000 4 C 2.891020 2.493139 1.489798 0.000000 5 C 2.493143 2.891029 2.522945 1.522846 0.000000 6 C 1.383145 2.396418 2.722380 2.522953 1.489804 7 H 1.100844 2.175654 3.392490 3.988217 3.477598 8 H 2.175646 1.100845 2.166547 3.477605 3.988230 9 H 3.398296 2.160550 1.102230 2.210832 3.512265 10 H 3.831774 3.385397 2.155057 1.122239 2.178718 11 H 3.385395 3.831759 3.298264 2.178714 1.122238 12 H 2.160547 3.398312 3.811866 3.512283 2.210824 13 H 3.477107 2.985958 2.114471 1.126638 2.169264 14 H 2.985973 3.477148 3.257952 2.169264 1.126636 15 C 3.401029 2.891506 2.847280 3.897248 4.319621 16 C 3.059925 2.720341 2.199251 2.741541 3.104954 17 C 2.720187 3.059939 2.938747 3.105115 2.741475 18 C 2.891397 3.400974 3.783135 4.319746 3.897300 19 O 3.314281 3.314271 3.730163 4.678228 4.678212 20 H 3.885138 3.358916 2.397914 2.647357 3.336894 21 H 3.358824 3.885240 3.623411 3.337251 2.647445 22 O 3.465541 4.272644 4.852755 5.305001 4.624057 23 O 4.272755 3.465678 3.385629 4.623933 5.304852 6 7 8 9 10 6 C 0.000000 7 H 2.166548 0.000000 8 H 3.392490 2.503347 0.000000 9 H 3.811834 4.304676 2.507255 0.000000 10 H 3.298292 4.929272 4.308697 2.493391 0.000000 11 H 2.155057 4.308694 4.929254 4.173427 2.290043 12 H 1.102234 2.507226 4.304677 4.891046 4.173509 13 H 3.257942 4.511461 3.834663 2.599003 1.800613 14 H 2.114479 3.834653 4.511521 4.218020 2.899962 15 C 3.783047 3.891836 3.072565 2.963872 4.040219 16 C 2.938558 3.865642 3.383788 2.581152 2.727451 17 C 2.199005 3.383591 3.865638 3.672681 3.261266 18 C 2.847223 3.072399 3.891699 4.464584 4.641590 19 O 3.730141 3.444713 3.444655 4.117280 4.979724 20 H 3.623093 4.802281 4.034632 2.473262 2.212062 21 H 2.397740 4.034437 4.802345 4.401558 3.331947 22 O 3.385633 3.305840 4.694924 5.606172 5.695562 23 O 4.852693 4.695162 3.306096 3.116786 4.719082 11 12 13 14 15 11 H 0.000000 12 H 2.493442 0.000000 13 H 2.899979 4.217970 0.000000 14 H 1.800614 2.598899 2.256560 0.000000 15 C 4.641350 4.464603 4.849168 5.353246 0.000000 16 C 3.260966 3.672552 3.812452 4.205139 1.489073 17 C 2.727367 2.580971 4.205269 3.812337 2.323447 18 C 4.040302 2.963948 5.353329 4.849175 2.279232 19 O 4.979670 4.117403 5.656867 5.656858 1.409153 20 H 3.331405 4.401289 3.647917 4.407009 2.253439 21 H 2.212159 2.473042 4.407330 3.647907 3.354881 22 O 4.719301 3.116949 6.294366 5.440633 3.407033 23 O 5.695271 5.606219 5.440575 6.294283 1.220180 16 17 18 19 20 16 C 0.000000 17 C 1.395659 0.000000 18 C 2.323446 1.489095 0.000000 19 O 2.356564 2.356574 1.409143 0.000000 20 H 1.093039 2.231003 3.354911 3.349785 0.000000 21 H 2.230993 1.093045 2.253444 3.349763 2.710268 22 O 3.531255 2.504706 1.220180 2.235284 4.541836 23 O 2.504694 3.531258 3.407025 2.235284 2.931803 21 22 23 21 H 0.000000 22 O 2.931803 0.000000 23 O 4.541805 4.439657 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2556543 0.8559453 0.6498456 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4179345039 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.522403344164E-01 A.U. after 16 cycles Convg = 0.7198D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.21D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.05D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=2.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.47D-04 Max=4.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.00D-05 Max=5.03D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.89D-06 Max=6.95D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.52D-06 Max=1.68D-05 LinEq1: Iter= 8 NonCon= 39 RMS=2.80D-07 Max=2.13D-06 LinEq1: Iter= 9 NonCon= 6 RMS=3.82D-08 Max=3.62D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.77D-09 Max=7.46D-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 0.000281300 -0.001928633 -0.000926832 2 6 0.000278509 0.001927407 -0.000926503 3 6 0.006272691 0.002254133 0.005865540 4 6 -0.000181097 0.000004399 0.000146953 5 6 -0.000182686 -0.000004282 0.000146103 6 6 0.006287001 -0.002260396 0.005879022 7 1 -0.000409973 0.000146080 -0.000276588 8 1 -0.000409252 -0.000145101 -0.000277200 9 1 0.000236178 0.000036777 0.000138897 10 1 -0.000210592 0.000022176 0.000056406 11 1 -0.000210581 -0.000022458 0.000055736 12 1 0.000233666 -0.000035131 0.000137076 13 1 0.000110787 -0.000074705 -0.000227471 14 1 0.000110974 0.000074876 -0.000227180 15 6 -0.000868619 0.000017251 0.000140468 16 6 -0.005563307 -0.001721250 -0.006382929 17 6 -0.005575345 0.001724689 -0.006392204 18 6 -0.000865537 -0.000016989 0.000138664 19 8 -0.000596038 0.000000413 0.001059879 20 1 0.000391253 -0.000032865 0.000822473 21 1 0.000391378 0.000032869 0.000822232 22 8 0.000239904 -0.000121875 0.000113542 23 8 0.000239386 0.000122613 0.000113916 ------------------------------------------------------------------- Cartesian Forces: Max 0.006392204 RMS 0.002162908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 0.25881 # 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 0.930029 -0.707769 1.419110 2 6 0 0.930068 0.707497 1.419242 3 6 0 1.411148 1.365549 0.311864 4 6 0 2.482889 0.761382 -0.526836 5 6 0 2.482812 -0.761388 -0.527011 6 6 0 1.411046 -1.365649 0.311597 7 1 0 0.408632 -1.249300 2.223330 8 1 0 0.408679 1.248905 2.223549 9 1 0 1.244885 2.447610 0.185647 10 1 0 2.425040 1.145596 -1.579504 11 1 0 2.424881 -1.145351 -1.579766 12 1 0 1.244791 -2.447697 0.185242 13 1 0 3.464090 1.126630 -0.109587 14 1 0 3.463992 -1.126828 -0.109883 15 6 0 -1.387928 1.139589 -0.254367 16 6 0 -0.219545 0.692768 -1.062647 17 6 0 -0.219619 -0.692812 -1.062626 18 6 0 -1.388050 -1.139480 -0.254308 19 8 0 -2.074675 0.000099 0.210275 20 1 0 0.252384 1.360508 -1.787162 21 1 0 0.252148 -1.360612 -1.787200 22 8 0 -1.867004 -2.220045 0.046958 23 8 0 -1.866775 2.220214 0.046852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415266 0.000000 3 C 2.399191 1.375048 0.000000 4 C 2.890759 2.490256 1.488981 0.000000 5 C 2.490261 2.890767 2.525081 1.522770 0.000000 6 C 1.375053 2.399198 2.731198 2.525090 1.488985 7 H 1.100854 2.178878 3.390601 3.988584 3.479175 8 H 2.178876 1.100854 2.161733 3.479173 3.988594 9 H 3.402496 2.156121 1.102011 2.209898 3.512550 10 H 3.829061 3.379252 2.157227 1.122086 2.178914 11 H 3.379249 3.829041 3.303110 2.178912 1.122086 12 H 2.156121 3.402507 3.818973 3.512568 2.209896 13 H 3.481868 2.989023 2.109331 1.127057 2.168354 14 H 2.989047 3.481916 3.256376 2.168352 1.127057 15 C 3.403848 2.891501 2.864699 3.898783 4.320957 16 C 3.072807 2.735251 2.236308 2.755894 3.115157 17 C 2.735129 3.072835 2.964030 3.115333 2.755851 18 C 2.891400 3.403787 3.798846 4.321079 3.898832 19 O 3.315208 3.315191 3.745094 4.679132 4.679117 20 H 3.875198 3.341662 2.397638 2.631070 3.326444 21 H 3.341579 3.875296 3.630606 3.326798 2.631160 22 O 3.463116 4.275193 4.865484 5.304688 4.623637 23 O 4.275312 3.463250 3.397862 4.623515 5.304543 6 7 8 9 10 6 C 0.000000 7 H 2.161734 0.000000 8 H 3.390604 2.498205 0.000000 9 H 3.818955 4.303326 2.507823 0.000000 10 H 3.303150 4.925746 4.305763 2.490735 0.000000 11 H 2.157231 4.305764 4.925722 4.173540 2.290947 12 H 1.102014 2.507812 4.303330 4.895307 4.173616 13 H 3.256354 4.519222 3.846299 2.599427 1.800178 14 H 2.109328 3.846311 4.519286 4.217627 2.898813 15 C 3.798788 3.882447 3.062648 2.972581 4.036675 16 C 2.963858 3.868317 3.391613 2.604278 2.732403 17 C 2.236128 3.391443 3.868329 3.683097 3.262074 18 C 2.864671 3.062485 3.882318 4.471366 4.638682 19 O 3.745102 3.432229 3.432177 4.124366 4.976234 20 H 3.630320 4.787438 4.015307 2.461468 2.193112 21 H 2.397502 4.015124 4.787503 4.402295 3.323504 22 O 3.397887 3.295065 4.685072 5.611603 5.691622 23 O 4.865452 4.685303 3.295322 3.123044 4.713758 11 12 13 14 15 11 H 0.000000 12 H 2.490777 0.000000 13 H 2.898841 4.217586 0.000000 14 H 1.800181 2.599355 2.253458 0.000000 15 C 4.638442 4.471363 4.854195 5.357112 0.000000 16 C 3.261760 3.682937 3.829586 4.217479 1.489323 17 C 2.732326 2.604091 4.217625 3.829501 2.318603 18 C 4.036746 2.972623 5.357188 4.854207 2.279069 19 O 4.976174 4.124462 5.661210 5.661209 1.409238 20 H 3.322963 4.402008 3.630980 4.394830 2.255857 21 H 2.193201 2.461223 4.395148 3.630975 3.360124 22 O 4.713966 3.123173 6.296451 5.444192 3.406971 23 O 5.691329 5.611630 5.444128 6.296375 1.219745 16 17 18 19 20 16 C 0.000000 17 C 1.385579 0.000000 18 C 2.318609 1.489336 0.000000 19 O 2.354066 2.354068 1.409231 0.000000 20 H 1.092482 2.227972 3.360150 3.354948 0.000000 21 H 2.227968 1.092487 2.255861 3.354929 2.721120 22 O 3.525595 2.505493 1.219746 2.235809 4.547105 23 O 2.505484 3.525590 3.406966 2.235809 2.931474 21 22 23 21 H 0.000000 22 O 2.931478 0.000000 23 O 4.547076 4.440259 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2530398 0.8534657 0.6485579 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1591387181 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.540822783050E-01 A.U. after 13 cycles Convg = 0.7924D-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=3.66D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.92D-03 Max=1.41D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.57D-03 Max=2.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.91D-04 Max=3.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.39D-05 Max=5.21D-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=1.51D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.18D-08 Max=2.82D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.76D-09 Max=5.63D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374803 -0.002571733 -0.001323716 2 6 0.000373167 0.002571204 -0.001325837 3 6 0.010109989 0.003581874 0.009260380 4 6 -0.000042133 0.000008457 0.000352425 5 6 -0.000040731 -0.000009544 0.000353308 6 6 0.010119584 -0.003586942 0.009268113 7 1 -0.000671091 0.000196957 -0.000391855 8 1 -0.000671118 -0.000196674 -0.000391988 9 1 0.000491522 0.000150684 0.000303485 10 1 -0.000373501 0.000030459 0.000080883 11 1 -0.000373980 -0.000030619 0.000081081 12 1 0.000491437 -0.000150470 0.000303533 13 1 0.000230449 -0.000117580 -0.000418184 14 1 0.000230839 0.000117793 -0.000418737 15 6 -0.001590512 -0.000074058 -0.000107474 16 6 -0.009019663 -0.002642516 -0.010069285 17 6 -0.009025589 0.002645864 -0.010075825 18 6 -0.001590912 0.000074825 -0.000110899 19 8 -0.000985290 0.000000572 0.001963029 20 1 0.000615093 0.000104233 0.001018325 21 1 0.000615175 -0.000103959 0.001018463 22 8 0.000366873 -0.000312807 0.000315267 23 8 0.000365589 0.000313978 0.000315507 ------------------------------------------------------------------- Cartesian Forces: Max 0.010119584 RMS 0.003437134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 0.51754 # 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 0.930582 -0.711299 1.417198 2 6 0 0.930619 0.711027 1.417327 3 6 0 1.424597 1.370174 0.324394 4 6 0 2.483033 0.761375 -0.526309 5 6 0 2.482957 -0.761381 -0.526484 6 6 0 1.424506 -1.370280 0.324136 7 1 0 0.397654 -1.246765 2.217931 8 1 0 0.397702 1.246372 2.218147 9 1 0 1.253725 2.450517 0.191263 10 1 0 2.418861 1.145930 -1.578403 11 1 0 2.418696 -1.145687 -1.578663 12 1 0 1.253630 -2.450606 0.190859 13 1 0 3.468427 1.124928 -0.116582 14 1 0 3.468335 -1.125124 -0.116886 15 6 0 -1.390236 1.139441 -0.254759 16 6 0 -0.231797 0.688766 -1.075849 17 6 0 -0.231877 -0.688806 -1.075836 18 6 0 -1.390359 -1.139331 -0.254705 19 8 0 -2.075661 0.000100 0.212388 20 1 0 0.263483 1.365416 -1.775351 21 1 0 0.263250 -1.365520 -1.775389 22 8 0 -1.866648 -2.220413 0.047355 23 8 0 -1.866421 2.220584 0.047249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422326 0.000000 3 C 2.402249 1.368573 0.000000 4 C 2.890691 2.488021 1.488160 0.000000 5 C 2.488027 2.890699 2.527379 1.522756 0.000000 6 C 1.368576 2.402255 2.740453 2.527387 1.488163 7 H 1.100867 2.181276 3.389462 3.989020 3.480789 8 H 2.181274 1.100866 2.157809 3.480786 3.989030 9 H 3.406526 2.152547 1.101845 2.208916 3.513184 10 H 3.825952 3.373190 2.158584 1.122008 2.179101 11 H 3.373183 3.825927 3.307479 2.179099 1.122008 12 H 2.152546 3.406535 3.826933 3.513201 2.208914 13 H 3.487818 2.994105 2.105196 1.127408 2.167334 14 H 2.994137 3.487874 3.255473 2.167331 1.127408 15 C 3.406887 2.892366 2.883044 3.901139 4.323030 16 C 3.086518 2.750934 2.273464 2.770842 3.126438 17 C 2.750824 3.086550 2.990643 3.126618 2.770808 18 C 2.892272 3.406824 3.815356 4.323149 3.901190 19 O 3.315894 3.315873 3.760512 4.680481 4.680468 20 H 3.866541 3.326634 2.399404 2.617513 3.317982 21 H 3.326553 3.866635 3.638934 3.318331 2.617603 22 O 3.460981 4.277250 4.878664 5.304703 4.623541 23 O 4.277373 3.461114 3.410397 4.623420 5.304562 6 7 8 9 10 6 C 0.000000 7 H 2.157809 0.000000 8 H 3.389465 2.493137 0.000000 9 H 3.826919 4.302340 2.508186 0.000000 10 H 3.307523 4.921628 4.302205 2.488214 0.000000 11 H 2.158587 4.302203 4.921598 4.174024 2.291618 12 H 1.101846 2.508176 4.302343 4.901122 4.174101 13 H 3.255443 4.528192 3.859412 2.599396 1.799708 14 H 2.105193 3.859435 4.528262 4.217186 2.897433 15 C 3.815310 3.873594 3.053428 2.984692 4.032530 16 C 2.990480 3.871883 3.399648 2.629851 2.736338 17 C 2.273309 3.399489 3.871900 3.697013 3.262705 18 C 2.883030 3.053270 3.873466 4.480745 4.635165 19 O 3.760531 3.419673 3.419618 4.133982 4.971981 20 H 3.638661 4.773656 3.997526 2.454709 2.175458 21 H 2.399280 3.997346 4.773719 4.405781 3.315546 22 O 3.410430 3.284275 4.675278 5.619166 5.686910 23 O 4.878644 4.675511 3.284530 3.131920 4.707576 11 12 13 14 15 11 H 0.000000 12 H 2.488252 0.000000 13 H 2.897466 4.217142 0.000000 14 H 1.799711 2.599332 2.250052 0.000000 15 C 4.634922 4.480741 4.860650 5.362180 0.000000 16 C 3.262384 3.696850 3.847348 4.230932 1.489725 17 C 2.736258 2.629674 4.231081 3.847275 2.314833 18 C 4.032593 2.984736 5.362253 4.860669 2.278772 19 O 4.971915 4.134078 5.666602 5.666607 1.409302 20 H 3.315007 4.405496 3.616769 4.384561 2.257887 21 H 2.175540 2.454464 4.384876 3.616766 3.364694 22 O 4.707774 3.132047 6.299303 5.448732 3.406885 23 O 5.686616 5.619195 5.448661 6.299232 1.219356 16 17 18 19 20 16 C 0.000000 17 C 1.377572 0.000000 18 C 2.314840 1.489735 0.000000 19 O 2.352372 2.352372 1.409296 0.000000 20 H 1.091998 2.225878 3.364717 3.359582 0.000000 21 H 2.225875 1.092002 2.257890 3.359566 2.730936 22 O 3.521030 2.505964 1.219357 2.236426 4.551691 23 O 2.505955 3.521023 3.406881 2.236426 2.930815 21 22 23 21 H 0.000000 22 O 2.930820 0.000000 23 O 4.551665 4.440997 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2500899 0.8507089 0.6471367 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8553329299 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.564965998529E-01 A.U. after 13 cycles Convg = 0.6501D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.09D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.09D-02 Max=4.28D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.64D-03 Max=1.45D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.48D-03 Max=1.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.18D-04 Max=2.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.62D-05 Max=5.61D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.97D-06 Max=8.40D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.59D-06 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 33 RMS=2.28D-07 Max=2.68D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.79D-08 Max=4.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262538 -0.002438788 -0.001190774 2 6 0.000260684 0.002438349 -0.001192635 3 6 0.011920598 0.004197913 0.010483036 4 6 0.000347496 0.000026779 0.000608206 5 6 0.000348962 -0.000027891 0.000609066 6 6 0.011929370 -0.004202550 0.010489856 7 1 -0.000767076 0.000207148 -0.000432500 8 1 -0.000767147 -0.000206946 -0.000432748 9 1 0.000771101 0.000249292 0.000503725 10 1 -0.000497579 0.000018697 0.000107632 11 1 -0.000498037 -0.000018856 0.000107831 12 1 0.000771169 -0.000249419 0.000503843 13 1 0.000337945 -0.000140629 -0.000578881 14 1 0.000338327 0.000140849 -0.000579409 15 6 -0.002295293 -0.000169222 -0.000573259 16 6 -0.010511145 -0.002390304 -0.011784878 17 6 -0.010516010 0.002393372 -0.011790098 18 6 -0.002295954 0.000170182 -0.000576917 19 8 -0.001178509 0.000000678 0.002695104 20 1 0.000570203 0.000146855 0.000967330 21 1 0.000570432 -0.000146753 0.000967430 22 8 0.000449587 -0.000461631 0.000544341 23 8 0.000448340 0.000462877 0.000544701 ------------------------------------------------------------------- Cartesian Forces: Max 0.011929370 RMS 0.003983117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 0.77627 # 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 0.930894 -0.714117 1.415770 2 6 0 0.930929 0.713844 1.415897 3 6 0 1.438308 1.374859 0.336540 4 6 0 2.483679 0.761389 -0.525523 5 6 0 2.483605 -0.761397 -0.525696 6 6 0 1.438226 -1.374970 0.336289 7 1 0 0.387004 -1.244375 2.212622 8 1 0 0.387050 1.243984 2.212834 9 1 0 1.265595 2.454250 0.199180 10 1 0 2.411701 1.146042 -1.577071 11 1 0 2.411529 -1.145801 -1.577329 12 1 0 1.265501 -2.454341 0.198777 13 1 0 3.473784 1.123196 -0.124949 14 1 0 3.473697 -1.123389 -0.125259 15 6 0 -1.393141 1.139222 -0.255708 16 6 0 -0.244061 0.685757 -1.089263 17 6 0 -0.244146 -0.685794 -1.089255 18 6 0 -1.393264 -1.139110 -0.255657 19 8 0 -2.076673 0.000100 0.214891 20 1 0 0.271890 1.369745 -1.765606 21 1 0 0.271661 -1.369849 -1.765644 22 8 0 -1.866262 -2.220850 0.047914 23 8 0 -1.866036 2.221021 0.047809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427962 0.000000 3 C 2.405416 1.363593 0.000000 4 C 2.890826 2.486444 1.487380 0.000000 5 C 2.486451 2.890834 2.529761 1.522786 0.000000 6 C 1.363595 2.405421 2.749830 2.529767 1.487383 7 H 1.100891 2.182944 3.388998 3.989557 3.482440 8 H 2.182943 1.100891 2.154704 3.482435 3.989567 9 H 3.410376 2.149747 1.101717 2.207872 3.514168 10 H 3.822313 3.367097 2.159111 1.122004 2.179193 11 H 3.367087 3.822285 3.311160 2.179191 1.122004 12 H 2.149747 3.410383 3.835572 3.514183 2.207871 13 H 3.495114 3.001314 2.102254 1.127684 2.166274 14 H 3.001353 3.495176 3.255351 2.166272 1.127684 15 C 3.410255 2.894219 2.902306 3.904521 4.326014 16 C 3.100863 2.767167 2.310442 2.786411 3.138793 17 C 2.767068 3.100898 3.018250 3.138974 2.786384 18 C 2.894131 3.410191 3.832563 4.326131 3.904574 19 O 3.316274 3.316250 3.776222 4.682370 4.682358 20 H 3.859782 3.314588 2.404074 2.607664 3.312223 21 H 3.314508 3.859872 3.648790 3.312567 2.607753 22 O 3.459097 4.278794 4.892097 5.305145 4.623891 23 O 4.278921 3.459228 3.423163 4.623771 5.305007 6 7 8 9 10 6 C 0.000000 7 H 2.154704 0.000000 8 H 3.389000 2.488359 0.000000 9 H 3.835561 4.301824 2.508264 0.000000 10 H 3.311209 4.916834 4.297928 2.485968 0.000000 11 H 2.159114 4.297924 4.916801 4.174867 2.291842 12 H 1.101718 2.508255 4.301827 4.908590 4.174945 13 H 3.255314 4.538484 3.873983 2.598627 1.799222 14 H 2.102251 3.874015 4.538560 4.216690 2.895844 15 C 3.832527 3.865630 3.045284 3.000849 4.027762 16 C 3.018093 3.876350 3.407897 2.658328 2.739140 17 C 2.310306 3.407748 3.876370 3.714734 3.262990 18 C 2.902304 3.045133 3.865502 4.493177 4.630962 19 O 3.776251 3.407250 3.407192 4.146547 4.966871 20 H 3.648529 4.761635 3.982093 2.454380 2.159717 21 H 2.403960 3.981914 4.761694 4.412728 3.308329 22 O 3.423202 3.273633 4.665766 5.629206 5.681329 23 O 4.892088 4.666001 3.273886 3.143950 4.700516 11 12 13 14 15 11 H 0.000000 12 H 2.486003 0.000000 13 H 2.895883 4.216643 0.000000 14 H 1.799225 2.598568 2.246585 0.000000 15 C 4.630715 4.493175 4.868707 5.368662 0.000000 16 C 3.262663 3.714571 3.865698 4.245472 1.490245 17 C 2.739057 2.658161 4.245624 3.865634 2.312070 18 C 4.027817 3.000896 5.368731 4.868733 2.278331 19 O 4.966800 4.146646 5.673130 5.673141 1.409353 20 H 3.307790 4.412448 3.606198 4.376988 2.259482 21 H 2.159791 2.454137 4.377299 3.606194 3.368517 22 O 4.700707 3.144077 6.303064 5.454316 3.406774 23 O 5.681032 5.629238 5.454241 6.302997 1.219033 16 17 18 19 20 16 C 0.000000 17 C 1.371551 0.000000 18 C 2.312078 1.490253 0.000000 19 O 2.351470 2.351468 1.409348 0.000000 20 H 1.091552 2.224631 3.368536 3.363635 0.000000 21 H 2.224630 1.091554 2.259485 3.363622 2.739595 22 O 3.517538 2.506155 1.219034 2.237135 4.555537 23 O 2.506147 3.517529 3.406770 2.237135 2.929824 21 22 23 21 H 0.000000 22 O 2.929831 0.000000 23 O 4.555514 4.441871 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2468574 0.8476633 0.6455807 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5058627420 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.591008473322E-01 A.U. after 13 cycles Convg = 0.5588D-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=4.82D-05 Max=4.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.86D-06 Max=6.48D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.41D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 29 RMS=2.27D-07 Max=3.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.82D-08 Max=3.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.85D-09 Max=6.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100046 -0.001968430 -0.000907435 2 6 0.000098068 0.001968053 -0.000909262 3 6 0.012288639 0.004191107 0.010421182 4 6 0.000841219 0.000043333 0.000844608 5 6 0.000842664 -0.000044458 0.000845448 6 6 0.012296118 -0.004195239 0.010426787 7 1 -0.000751401 0.000191121 -0.000423385 8 1 -0.000751536 -0.000190953 -0.000423639 9 1 0.001012986 0.000319231 0.000686613 10 1 -0.000574423 -0.000002495 0.000130537 11 1 -0.000574849 0.000002348 0.000130750 12 1 0.001013185 -0.000319431 0.000686793 13 1 0.000411614 -0.000138809 -0.000689032 14 1 0.000411949 0.000139042 -0.000689535 15 6 -0.002870366 -0.000235526 -0.001128780 16 6 -0.010735037 -0.001796658 -0.012062640 17 6 -0.010738497 0.001799131 -0.012066591 18 6 -0.002871168 0.000236567 -0.001132297 19 8 -0.001200284 0.000000698 0.003199211 20 1 0.000394259 0.000146509 0.000766891 21 1 0.000394480 -0.000146440 0.000767018 22 8 0.000481743 -0.000547905 0.000763116 23 8 0.000480592 0.000549205 0.000763643 ------------------------------------------------------------------- Cartesian Forces: Max 0.012296118 RMS 0.004058375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.03499 # 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 0.931004 -0.716315 1.414711 2 6 0 0.931036 0.716041 1.414836 3 6 0 1.452135 1.379398 0.348306 4 6 0 2.484898 0.761415 -0.524473 5 6 0 2.484825 -0.761425 -0.524645 6 6 0 1.452062 -1.379514 0.348061 7 1 0 0.376935 -1.242207 2.207487 8 1 0 0.376979 1.241819 2.207696 9 1 0 1.280553 2.458689 0.209447 10 1 0 2.403658 1.145878 -1.575483 11 1 0 2.403480 -1.145639 -1.575739 12 1 0 1.280462 -2.458783 0.209047 13 1 0 3.480051 1.121614 -0.134558 14 1 0 3.479969 -1.121804 -0.134875 15 6 0 -1.396664 1.138946 -0.257291 16 6 0 -0.256286 0.683542 -1.102708 17 6 0 -0.256374 -0.683575 -1.102703 18 6 0 -1.396789 -1.138833 -0.257244 19 8 0 -2.077672 0.000101 0.217766 20 1 0 0.277386 1.373468 -1.758315 21 1 0 0.277160 -1.373572 -1.758352 22 8 0 -1.865861 -2.221338 0.048653 23 8 0 -1.865636 2.221510 0.048549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432356 0.000000 3 C 2.408487 1.359806 0.000000 4 C 2.891143 2.485451 1.486690 0.000000 5 C 2.485458 2.891151 2.532117 1.522840 0.000000 6 C 1.359808 2.408491 2.758913 2.532123 1.486691 7 H 1.100931 2.184047 3.389015 3.990190 3.484092 8 H 2.184046 1.100930 2.152259 3.484086 3.990199 9 H 3.414014 2.147544 1.101631 2.206768 3.515437 10 H 3.818080 3.360861 2.158910 1.122067 2.179140 11 H 3.360848 3.818047 3.314034 2.179139 1.122067 12 H 2.147544 3.414020 3.844541 3.515450 2.206767 13 H 3.503693 3.010414 2.100489 1.127877 2.165289 14 H 3.010459 3.503761 3.256008 2.165287 1.127876 15 C 3.414033 2.897076 2.922366 3.909021 4.329994 16 C 3.115550 2.783670 2.346989 2.802590 3.152106 17 C 2.783579 3.115586 3.046357 3.152288 2.802568 18 C 2.896994 3.413969 3.850266 4.330109 3.909075 19 O 3.316332 3.316304 3.791971 4.684823 4.684814 20 H 3.855192 3.305807 2.412038 2.601939 3.309456 21 H 3.305727 3.855278 3.660249 3.309795 2.602027 22 O 3.457406 4.279870 4.905527 5.306072 4.624769 23 O 4.280001 3.457536 3.436075 4.624649 5.305937 6 7 8 9 10 6 C 0.000000 7 H 2.152258 0.000000 8 H 3.389017 2.484026 0.000000 9 H 3.844533 4.301781 2.508031 0.000000 10 H 3.314085 4.911356 4.292910 2.484112 0.000000 11 H 2.158912 4.292902 4.911318 4.176007 2.291517 12 H 1.101631 2.508024 4.301783 4.917471 4.176086 13 H 3.255965 4.549962 3.889687 2.596902 1.798743 14 H 2.100488 3.889727 4.550044 4.216150 2.894164 15 C 3.850237 3.858843 3.038512 3.021102 4.022453 16 C 3.046207 3.881606 3.416353 2.689753 2.740907 17 C 2.346870 3.416212 3.881626 3.736001 3.262850 18 C 2.922374 3.038368 3.858716 4.508671 4.626127 19 O 3.792009 3.395205 3.395143 4.162018 4.960934 20 H 3.659999 4.751763 3.969445 2.460922 2.146219 21 H 2.411930 3.969269 4.751818 4.423263 3.301979 22 O 3.436120 3.263341 4.656742 5.641668 5.674923 23 O 4.905527 4.656981 3.263592 3.159216 4.692689 11 12 13 14 15 11 H 0.000000 12 H 2.484145 0.000000 13 H 2.894208 4.216100 0.000000 14 H 1.798745 2.596848 2.243418 0.000000 15 C 4.625876 4.508672 4.878290 5.376572 0.000000 16 C 3.262517 3.735839 3.884512 4.260936 1.490834 17 C 2.740819 2.689593 4.261090 3.884455 2.310101 18 C 4.022502 3.021153 5.376638 4.878322 2.277779 19 O 4.960857 4.162121 5.680688 5.680704 1.409404 20 H 3.301441 4.422988 3.599595 4.372469 2.260645 21 H 2.146285 2.460682 4.372776 3.599590 3.371590 22 O 4.692873 3.159344 6.307747 5.460820 3.406648 23 O 5.674624 5.641705 5.460739 6.307685 1.218777 16 17 18 19 20 16 C 0.000000 17 C 1.367117 0.000000 18 C 2.310109 1.490841 0.000000 19 O 2.351210 2.351208 1.409400 0.000000 20 H 1.091158 2.223995 3.371606 3.367095 0.000000 21 H 2.223994 1.091160 2.260648 3.367084 2.747040 22 O 3.514924 2.506149 1.218778 2.237912 4.558648 23 O 2.506142 3.514915 3.406645 2.237913 2.928562 21 22 23 21 H 0.000000 22 O 2.928569 0.000000 23 O 4.558627 4.442848 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2434486 0.8443520 0.6439071 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1176911387 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.616703729044E-01 A.U. after 13 cycles Convg = 0.3691D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.93D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.95D-02 Max=4.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.01D-03 Max=1.26D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.40D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=2.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.92D-05 Max=3.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.63D-06 Max=5.58D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.29D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 28 RMS=2.21D-07 Max=2.94D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.55D-08 Max=2.60D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.14D-09 Max=5.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035860 -0.001461081 -0.000654518 2 6 -0.000037890 0.001460768 -0.000656261 3 6 0.011808258 0.003782664 0.009721636 4 6 0.001317307 0.000049061 0.001022022 5 6 0.001318614 -0.000050141 0.001022785 6 6 0.011814380 -0.003786194 0.009726101 7 1 -0.000671557 0.000161210 -0.000385876 8 1 -0.000671740 -0.000161079 -0.000386128 9 1 0.001184752 0.000349101 0.000821346 10 1 -0.000604719 -0.000025777 0.000149535 11 1 -0.000605087 0.000025647 0.000149755 12 1 0.001185018 -0.000349345 0.000821549 13 1 0.000445489 -0.000116948 -0.000741989 14 1 0.000445756 0.000117179 -0.000742438 15 6 -0.003270030 -0.000262708 -0.001634765 16 6 -0.010272413 -0.001242077 -0.011481798 17 6 -0.010274622 0.001243982 -0.011484563 18 6 -0.003270840 0.000263764 -0.001637891 19 8 -0.001108695 0.000000655 0.003454567 20 1 0.000189132 0.000126302 0.000519620 21 1 0.000189337 -0.000126263 0.000519760 22 8 0.000463197 -0.000569392 0.000938424 23 8 0.000462212 0.000570670 0.000939124 ------------------------------------------------------------------- Cartesian Forces: Max 0.011814380 RMS 0.003876469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 1.29372 # 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 0.930960 -0.718009 1.413908 2 6 0 0.930991 0.717735 1.414032 3 6 0 1.465967 1.383614 0.359704 4 6 0 2.486721 0.761441 -0.523173 5 6 0 2.486650 -0.761451 -0.523345 6 6 0 1.465900 -1.383734 0.359464 7 1 0 0.367681 -1.240326 2.202612 8 1 0 0.367722 1.239939 2.202818 9 1 0 1.298381 2.463617 0.221888 10 1 0 2.394941 1.145425 -1.573618 11 1 0 2.394758 -1.145187 -1.573871 12 1 0 1.298295 -2.463715 0.221491 13 1 0 3.487036 1.120346 -0.145135 14 1 0 3.486957 -1.120534 -0.145457 15 6 0 -1.400787 1.138638 -0.259511 16 6 0 -0.268452 0.681910 -1.116029 17 6 0 -0.268543 -0.681941 -1.116027 18 6 0 -1.400912 -1.138524 -0.259468 19 8 0 -2.078628 0.000101 0.220950 20 1 0 0.280054 1.376578 -1.753583 21 1 0 0.279832 -1.376683 -1.753618 22 8 0 -1.865474 -2.221853 0.049572 23 8 0 -1.865250 2.222027 0.049469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435744 0.000000 3 C 2.411307 1.356908 0.000000 4 C 2.891617 2.484949 1.486107 0.000000 5 C 2.484956 2.891625 2.534339 1.522892 0.000000 6 C 1.356910 2.411310 2.767349 2.534344 1.486108 7 H 1.100978 2.184761 3.389337 3.990903 3.485713 8 H 2.184760 1.100978 2.150314 3.485706 3.990913 9 H 3.417405 2.145760 1.101583 2.205601 3.516877 10 H 3.813258 3.354418 2.158116 1.122186 2.178912 11 H 3.354402 3.813222 3.316053 2.178911 1.122186 12 H 2.145759 3.417410 3.853460 3.516889 2.205599 13 H 3.513358 3.021003 2.099736 1.127988 2.164481 14 H 3.021054 3.513432 3.257353 2.164479 1.127987 15 C 3.418262 2.900877 2.943079 3.914654 4.334987 16 C 3.130327 2.800206 2.382937 2.819359 3.166252 17 C 2.800122 3.130363 3.074545 3.166434 2.819340 18 C 2.900802 3.418197 3.868275 4.335101 3.914710 19 O 3.316090 3.316058 3.807559 4.687832 4.687824 20 H 3.852788 3.300238 2.423308 2.600323 3.309640 21 H 3.300158 3.852869 3.673185 3.309974 2.600409 22 O 3.455866 4.280554 4.918748 5.307512 4.626229 23 O 4.280689 3.455993 3.449085 4.626109 5.307380 6 7 8 9 10 6 C 0.000000 7 H 2.150314 0.000000 8 H 3.389338 2.480265 0.000000 9 H 3.853453 4.302170 2.507508 0.000000 10 H 3.316107 4.905253 4.287192 2.482724 0.000000 11 H 2.158116 4.287181 4.905210 4.177351 2.290612 12 H 1.101583 2.507502 4.302171 4.927332 4.177432 13 H 3.257304 4.562353 3.906060 2.594088 1.798295 14 H 2.099736 3.906106 4.562440 4.215560 2.892527 15 C 3.868253 3.853440 3.033306 3.045131 4.016774 16 C 3.074401 3.887549 3.425034 2.723871 2.741878 17 C 2.382830 3.424900 3.887569 3.760294 3.262330 18 C 2.943096 3.033171 3.853311 4.526954 4.620813 19 O 3.807606 3.383795 3.383729 4.180084 4.954296 20 H 3.672944 4.744190 3.959730 2.474092 2.135080 21 H 2.423205 3.959554 4.744241 4.437113 3.296530 22 O 3.449135 3.253607 4.648402 5.656263 5.667843 23 O 4.918757 4.648644 3.253855 3.177524 4.684305 11 12 13 14 15 11 H 0.000000 12 H 2.482755 0.000000 13 H 2.892577 4.215506 0.000000 14 H 1.798297 2.594037 2.240880 0.000000 15 C 4.620559 4.526958 4.889195 5.385806 0.000000 16 C 3.261992 3.760134 3.903659 4.277138 1.491444 17 C 2.741786 2.723720 4.277294 3.903607 2.308703 18 C 4.016817 3.045188 5.385871 4.889232 2.277162 19 O 4.954216 4.180191 5.689075 5.689096 1.409460 20 H 3.295993 4.436843 3.596872 4.371026 2.261436 21 H 2.135138 2.473856 4.371331 3.596867 3.373970 22 O 4.684481 3.177655 6.313285 5.468040 3.406519 23 O 5.667542 5.656304 5.467955 6.313226 1.218575 16 17 18 19 20 16 C 0.000000 17 C 1.363851 0.000000 18 C 2.308710 1.491450 0.000000 19 O 2.351406 2.351404 1.409456 0.000000 20 H 1.090824 2.223722 3.373984 3.369992 0.000000 21 H 2.223721 1.090826 2.261438 3.369983 2.753261 22 O 3.512968 2.506021 1.218576 2.238724 4.561071 23 O 2.506015 3.512960 3.406516 2.238725 2.927133 21 22 23 21 H 0.000000 22 O 2.927140 0.000000 23 O 4.561053 4.443880 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2399702 0.8408060 0.6421350 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6995953113 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.640922139552E-01 A.U. after 13 cycles Convg = 0.2727D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.57D-01 Max=3.86D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.90D-02 Max=5.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.72D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.13D-03 Max=1.22D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.74D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.26D-06 Max=4.68D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.18D-06 Max=1.36D-05 LinEq1: Iter= 8 NonCon= 26 RMS=2.11D-07 Max=2.59D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.21D-08 Max=2.51D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.49D-09 Max=4.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117245 -0.001042674 -0.000480781 2 6 -0.000119250 0.001042422 -0.000482395 3 6 0.010919583 0.003187970 0.008772421 4 6 0.001705746 0.000043699 0.001128785 5 6 0.001706850 -0.000044687 0.001129450 6 6 0.010924451 -0.003190916 0.008775890 7 1 -0.000564380 0.000126567 -0.000335298 8 1 -0.000564599 -0.000126469 -0.000335544 9 1 0.001276360 0.000340682 0.000896499 10 1 -0.000594599 -0.000045273 0.000164427 11 1 -0.000594899 0.000045162 0.000164644 12 1 0.001276653 -0.000340942 0.000896706 13 1 0.000445402 -0.000085394 -0.000743008 14 1 0.000445595 0.000085613 -0.000743388 15 6 -0.003485984 -0.000255209 -0.001999187 16 6 -0.009510651 -0.000839022 -0.010484926 17 6 -0.009511871 0.000840452 -0.010486654 18 6 -0.003486705 0.000256224 -0.002001783 19 8 -0.000967091 0.000000583 0.003475322 20 1 0.000012854 0.000100060 0.000291113 21 1 0.000013044 -0.000100039 0.000291269 22 8 0.000395758 -0.000539279 0.001052789 23 8 0.000394980 0.000540473 0.001053647 ------------------------------------------------------------------- Cartesian Forces: Max 0.010924451 RMS 0.003577746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 1.55247 # 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 0.930822 -0.719315 1.413268 2 6 0 0.930850 0.719041 1.413389 3 6 0 1.479742 1.387394 0.370753 4 6 0 2.489143 0.761454 -0.521651 5 6 0 2.489073 -0.761465 -0.521822 6 6 0 1.479680 -1.387518 0.370517 7 1 0 0.359397 -1.238767 2.198062 8 1 0 0.359434 1.238381 2.198264 9 1 0 1.318642 2.468774 0.236153 10 1 0 2.385838 1.144712 -1.571461 11 1 0 2.385651 -1.144476 -1.571711 12 1 0 1.318561 -2.468875 0.235759 13 1 0 3.494525 1.119482 -0.156321 14 1 0 3.494450 -1.119666 -0.156648 15 6 0 -1.405448 1.138324 -0.262299 16 6 0 -0.280574 0.680684 -1.129128 17 6 0 -0.280666 -0.680714 -1.129128 18 6 0 -1.405574 -1.138208 -0.262259 19 8 0 -2.079529 0.000102 0.224340 20 1 0 0.280210 1.379100 -1.751257 21 1 0 0.279991 -1.379205 -1.751290 22 8 0 -1.865144 -2.222371 0.050656 23 8 0 -1.864920 2.222546 0.050553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438356 0.000000 3 C 2.413788 1.354647 0.000000 4 C 2.892223 2.484846 1.485625 0.000000 5 C 2.484854 2.892231 2.536344 1.522919 0.000000 6 C 1.354648 2.413791 2.774912 2.536347 1.485626 7 H 1.101026 2.185242 3.389831 3.991684 3.487278 8 H 2.185241 1.101026 2.148741 3.487271 3.991693 9 H 3.420513 2.144255 1.101567 2.204378 3.518363 10 H 3.807922 3.347763 2.156873 1.122345 2.178511 11 H 3.347744 3.807882 3.317259 2.178510 1.122345 12 H 2.144254 3.420517 3.861996 3.518374 2.204377 13 H 3.523827 3.032618 2.099747 1.128026 2.163905 14 H 3.032673 3.523905 3.259226 2.163904 1.128026 15 C 3.422938 2.905514 2.964306 3.921369 4.340950 16 C 3.145037 2.816631 2.418222 2.836704 3.181126 17 C 2.816552 3.145072 3.102539 3.181308 2.836687 18 C 2.905444 3.422871 3.886440 4.341062 3.921426 19 O 3.315618 3.315583 3.822882 4.691368 4.691361 20 H 3.852383 3.297574 2.437596 2.602461 3.312492 21 H 3.297494 3.852460 3.687349 3.312821 2.602545 22 O 3.454463 4.280950 4.931646 5.309479 4.628303 23 O 4.281088 3.454588 3.462191 4.628183 5.309350 6 7 8 9 10 6 C 0.000000 7 H 2.148740 0.000000 8 H 3.389831 2.477148 0.000000 9 H 3.861990 4.302917 2.506756 0.000000 10 H 3.317316 4.898646 4.280877 2.481836 0.000000 11 H 2.156873 4.280862 4.898599 4.178810 2.289188 12 H 1.101568 2.506750 4.302917 4.937648 4.178891 13 H 3.259172 4.575312 3.922627 2.590191 1.797900 14 H 2.099748 3.922678 4.575404 4.214894 2.891042 15 C 3.886424 3.849495 3.029717 3.072331 4.010959 16 C 3.102401 3.894104 3.433973 2.760208 2.742396 17 C 2.418124 3.433845 3.894122 3.786958 3.261607 18 C 2.964330 3.029589 3.849364 4.547536 4.615250 19 O 3.822935 3.373238 3.373166 4.200244 4.947175 20 H 3.687116 4.738841 3.952821 2.493096 2.126248 21 H 2.437497 3.952646 4.738887 4.453725 3.291973 22 O 3.462245 3.244598 4.640881 5.672543 5.660332 23 O 4.931662 4.641128 3.244841 3.198460 4.675639 11 12 13 14 15 11 H 0.000000 12 H 2.481866 0.000000 13 H 2.891096 4.214837 0.000000 14 H 1.797902 2.590143 2.239148 0.000000 15 C 4.614994 4.547545 4.901155 5.396172 0.000000 16 C 3.261265 3.786802 3.923044 4.293924 1.492034 17 C 2.742299 2.760065 4.294080 3.922995 2.307688 18 C 4.010996 3.072393 5.396235 4.901197 2.276532 19 O 4.947090 4.200356 5.698070 5.698094 1.409522 20 H 3.291437 4.453460 3.597644 4.372407 2.261949 21 H 2.126300 2.492864 4.372710 3.597637 3.375759 22 O 4.675809 3.198594 6.319563 5.475781 3.406396 23 O 5.660030 5.672590 5.475692 6.319506 1.218412 16 17 18 19 20 16 C 0.000000 17 C 1.361398 0.000000 18 C 2.307695 1.492039 0.000000 19 O 2.351873 2.351871 1.409520 0.000000 20 H 1.090554 2.223614 3.375770 3.372387 0.000000 21 H 2.223614 1.090556 2.261951 3.372379 2.758305 22 O 3.511478 2.505827 1.218413 2.239535 4.562897 23 O 2.505821 3.511471 3.406394 2.239535 2.925663 21 22 23 21 H 0.000000 22 O 2.925670 0.000000 23 O 4.562882 4.444917 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365092 0.8370545 0.6402797 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2598148032 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.663195187701E-01 A.U. after 12 cycles Convg = 0.8631D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.86D-02 Max=5.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.47D-03 Max=1.02D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.11D-03 Max=1.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.78D-05 Max=1.55D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.41D-06 Max=3.41D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.60D-07 Max=1.10D-05 LinEq1: Iter= 8 NonCon= 24 RMS=1.94D-07 Max=2.10D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.88D-08 Max=2.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.93D-09 Max=3.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140042 -0.000734666 -0.000374320 2 6 -0.000141955 0.000734463 -0.000375779 3 6 0.009897834 0.002566308 0.007780108 4 6 0.001983419 0.000032136 0.001173269 5 6 0.001984293 -0.000033001 0.001173826 6 6 0.009901635 -0.002568741 0.007782759 7 1 -0.000454603 0.000093499 -0.000282474 8 1 -0.000454846 -0.000093432 -0.000282711 9 1 0.001294863 0.000304218 0.000916059 10 1 -0.000553976 -0.000057758 0.000175011 11 1 -0.000554205 0.000057664 0.000175217 12 1 0.001295152 -0.000304471 0.000916255 13 1 0.000423018 -0.000054430 -0.000704795 14 1 0.000423143 0.000054627 -0.000705100 15 6 -0.003537286 -0.000224249 -0.002189295 16 6 -0.008669445 -0.000573158 -0.009360621 17 6 -0.008669962 0.000574234 -0.009361524 18 6 -0.003537863 0.000225182 -0.002191303 19 8 -0.000828155 0.000000502 0.003304647 20 1 -0.000115699 0.000074137 0.000110316 21 1 -0.000115521 -0.000074130 0.000110489 22 8 0.000285375 -0.000476788 0.001104491 23 8 0.000284827 0.000477852 0.001105475 ------------------------------------------------------------------- Cartesian Forces: Max 0.009901635 RMS 0.003243434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 1.81124 # 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 0.930658 -0.720329 1.412724 2 6 0 0.930683 0.720055 1.412843 3 6 0 1.493445 1.390696 0.381479 4 6 0 2.492140 0.761447 -0.519934 5 6 0 2.492071 -0.761460 -0.520104 6 6 0 1.493388 -1.390822 0.381246 7 1 0 0.352140 -1.237532 2.193860 8 1 0 0.352173 1.237148 2.194058 9 1 0 1.340779 2.473908 0.251804 10 1 0 2.376662 1.143807 -1.569000 11 1 0 2.376472 -1.143573 -1.569247 12 1 0 1.340702 -2.474013 0.251413 13 1 0 3.502344 1.119019 -0.167753 14 1 0 3.502271 -1.119200 -0.168085 15 6 0 -1.410559 1.138025 -0.265534 16 6 0 -0.292692 0.679736 -1.141963 17 6 0 -0.292783 -0.679764 -1.141964 18 6 0 -1.410686 -1.137908 -0.265496 19 8 0 -2.080393 0.000102 0.227816 20 1 0 0.278254 1.381079 -1.751050 21 1 0 0.278038 -1.381185 -1.751081 22 8 0 -1.864921 -2.222870 0.051878 23 8 0 -1.864698 2.223046 0.051776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440385 0.000000 3 C 2.415910 1.352838 0.000000 4 C 2.892932 2.485053 1.485224 0.000000 5 C 2.485061 2.892941 2.538086 1.522907 0.000000 6 C 1.352839 2.415912 2.781518 2.538089 1.485226 7 H 1.101070 2.185600 3.390410 3.992518 3.488775 8 H 2.185599 1.101070 2.147445 3.488768 3.992527 9 H 3.423315 2.142940 1.101577 2.203119 3.519790 10 H 3.802185 3.340929 2.155318 1.122530 2.177968 11 H 3.340908 3.802141 3.317768 2.177967 1.122530 12 H 2.142939 3.423318 3.869912 3.519799 2.203117 13 H 3.534781 3.044815 2.100272 1.128007 2.163562 14 H 3.044872 3.534863 3.261438 2.163561 1.128007 15 C 3.428021 2.910853 2.985918 3.929070 4.347801 16 C 3.159619 2.832897 2.452881 2.854625 3.196663 17 C 2.832823 3.159653 3.130223 3.196844 2.854610 18 C 2.910788 3.427953 3.904662 4.347912 3.929129 19 O 3.315035 3.314997 3.837927 4.695406 4.695401 20 H 3.853701 3.297399 2.454478 2.607850 3.317633 21 H 3.297317 3.853773 3.702478 3.317957 2.607931 22 O 3.453230 4.281173 4.944200 5.311977 4.631011 23 O 4.281314 3.453352 3.475433 4.630892 5.311851 6 7 8 9 10 6 C 0.000000 7 H 2.147444 0.000000 8 H 3.390411 2.474680 0.000000 9 H 3.869907 4.303926 2.505847 0.000000 10 H 3.317827 4.891685 4.274093 2.481441 0.000000 11 H 2.155317 4.274076 4.891634 4.180317 2.287380 12 H 1.101577 2.505842 4.303925 4.947920 4.180399 13 H 3.261380 4.588500 3.938995 2.585366 1.797572 14 H 2.100274 3.939050 4.588596 4.214116 2.889768 15 C 3.904651 3.846947 3.027646 3.101948 4.005260 16 C 3.130089 3.901210 3.443196 2.798190 2.742840 17 C 2.452791 3.443073 3.901226 3.815332 3.260937 18 C 2.985949 3.027527 3.846813 4.569833 4.609702 19 O 3.837985 3.363672 3.363594 4.221932 4.939833 20 H 3.702253 4.735494 3.948425 2.516874 2.119613 21 H 2.454381 3.948251 4.735534 4.472438 3.288306 22 O 3.475490 3.236409 4.634239 5.690009 5.652680 23 O 4.944223 4.634490 3.236647 3.221495 4.666992 11 12 13 14 15 11 H 0.000000 12 H 2.481470 0.000000 13 H 2.889825 4.214056 0.000000 14 H 1.797574 2.585319 2.238219 0.000000 15 C 4.609443 4.569845 4.913913 5.407445 0.000000 16 C 3.260592 3.815180 3.942632 4.311189 1.492577 17 C 2.742738 2.798053 4.311345 3.942585 2.306927 18 C 4.005292 3.102017 5.407507 4.913958 2.275932 19 O 4.939745 4.222049 5.707487 5.707514 1.409588 20 H 3.287771 4.472179 3.601425 4.376238 2.262283 21 H 2.119658 2.516646 4.376539 3.601415 3.377073 22 O 4.667156 3.221631 6.326452 5.483906 3.406290 23 O 5.652377 5.690062 5.483813 6.326397 1.218277 16 17 18 19 20 16 C 0.000000 17 C 1.359500 0.000000 18 C 2.306932 1.492581 0.000000 19 O 2.352461 2.352460 1.409586 0.000000 20 H 1.090343 2.223543 3.377082 3.374348 0.000000 21 H 2.223544 1.090344 2.262285 3.374342 2.762264 22 O 3.510311 2.505604 1.218277 2.240310 4.564230 23 O 2.505599 3.510305 3.406288 2.240310 2.924266 21 22 23 21 H 0.000000 22 O 2.924272 0.000000 23 O 4.564218 4.445916 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2331237 0.8331185 0.6383491 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8045494383 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.683407889329E-01 A.U. after 12 cycles Convg = 0.6626D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=5.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.24D-03 Max=9.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.68D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.72D-05 Max=1.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.20D-06 Max=3.41D-05 LinEq1: Iter= 7 NonCon= 64 RMS=7.32D-07 Max=8.12D-06 LinEq1: Iter= 8 NonCon= 22 RMS=1.54D-07 Max=1.31D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.52D-08 Max=2.41D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=2.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108515 -0.000519350 -0.000310240 2 6 -0.000110278 0.000519181 -0.000311530 3 6 0.008889020 0.002007992 0.006844222 4 6 0.002157364 0.000020145 0.001173928 5 6 0.002158024 -0.000020875 0.001174393 6 6 0.008891966 -0.002009994 0.006846231 7 1 -0.000355824 0.000065808 -0.000234211 8 1 -0.000356072 -0.000065765 -0.000234437 9 1 0.001256695 0.000252925 0.000892479 10 1 -0.000494259 -0.000062734 0.000181331 11 1 -0.000494431 0.000062655 0.000181517 12 1 0.001256961 -0.000253156 0.000892654 13 1 0.000389737 -0.000030236 -0.000642184 14 1 0.000389809 0.000030410 -0.000642421 15 6 -0.003459111 -0.000181982 -0.002219902 16 6 -0.007856125 -0.000401681 -0.008268872 17 6 -0.007856177 0.000402507 -0.008269153 18 6 -0.003459517 0.000182813 -0.002221324 19 8 -0.000724549 0.000000431 0.003000693 20 1 -0.000200097 0.000051363 -0.000019845 21 1 -0.000199931 -0.000051363 -0.000019656 22 8 0.000142814 -0.000399135 0.001102624 23 8 0.000142496 0.000400041 0.001103702 ------------------------------------------------------------------- Cartesian Forces: Max 0.008891966 RMS 0.002915292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 2.07003 # 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 0.930550 -0.721126 1.412238 2 6 0 0.930572 0.720852 1.412355 3 6 0 1.507089 1.393531 0.391913 4 6 0 2.495678 0.761422 -0.518041 5 6 0 2.495610 -0.761436 -0.518211 6 6 0 1.507037 -1.393661 0.391683 7 1 0 0.345885 -1.236590 2.189992 8 1 0 0.345913 1.236207 2.190186 9 1 0 1.364218 2.478823 0.268402 10 1 0 2.367701 1.142790 -1.566229 11 1 0 2.367508 -1.142557 -1.566473 12 1 0 1.364146 -2.478932 0.268014 13 1 0 3.510374 1.118888 -0.179116 14 1 0 3.510303 -1.119067 -0.179452 15 6 0 -1.416027 1.137756 -0.269076 16 6 0 -0.304855 0.678978 -1.154542 17 6 0 -0.304946 -0.679006 -1.154542 18 6 0 -1.416154 -1.137638 -0.269040 19 8 0 -2.081259 0.000103 0.231256 20 1 0 0.274549 1.382576 -1.752656 21 1 0 0.274337 -1.382682 -1.752683 22 8 0 -1.864862 -2.223332 0.053208 23 8 0 -1.864639 2.223508 0.053108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441978 0.000000 3 C 2.417692 1.351359 0.000000 4 C 2.893709 2.485484 1.484887 0.000000 5 C 2.485492 2.893718 2.539563 1.522858 0.000000 6 C 1.351359 2.417694 2.787192 2.539565 1.484888 7 H 1.101108 2.185900 3.391021 3.993383 3.490194 8 H 2.185899 1.101108 2.146361 3.490187 3.993392 9 H 3.425799 2.141761 1.101601 2.201854 3.521091 10 H 3.796162 3.333966 2.153565 1.122727 2.177333 11 H 3.333942 3.796116 3.317732 2.177332 1.122728 12 H 2.141760 3.425802 3.877081 3.521100 2.201853 13 H 3.545921 3.057220 2.101108 1.127946 2.163412 14 H 3.057279 3.546006 3.263813 2.163411 1.127945 15 C 3.433465 2.916770 3.007812 3.937644 4.355444 16 C 3.174094 2.849033 2.487016 2.873136 3.212835 17 C 2.848962 3.174125 3.157595 3.213014 2.873121 18 C 2.916710 3.433394 3.922885 4.355555 3.937704 19 O 3.314496 3.314453 3.852751 4.699937 4.699933 20 H 3.856482 3.299324 2.473550 2.616012 3.324718 21 H 3.299241 3.856548 3.718377 3.325038 2.616089 22 O 3.452233 4.281349 4.956458 5.315016 4.634369 23 O 4.281494 3.452353 3.488868 4.634250 5.314891 6 7 8 9 10 6 C 0.000000 7 H 2.146360 0.000000 8 H 3.391021 2.472797 0.000000 9 H 3.877077 4.305091 2.504854 0.000000 10 H 3.317792 4.884505 4.266967 2.481498 0.000000 11 H 2.153564 4.266946 4.884450 4.181836 2.285348 12 H 1.101601 2.504849 4.305090 4.957755 4.181919 13 H 3.263752 4.601624 3.954892 2.579861 1.797319 14 H 2.101112 3.954948 4.601724 4.213201 2.888718 15 C 3.922878 3.845630 3.026895 3.133226 3.999903 16 C 3.157466 3.908807 3.452710 2.837254 2.743567 17 C 2.486931 3.452592 3.908819 3.844836 3.260593 18 C 3.007848 3.026783 3.845492 4.593267 4.604411 19 O 3.852815 3.355158 3.355074 4.244613 4.932538 20 H 3.718159 4.733877 3.946203 2.544369 2.115073 21 H 2.473454 3.946030 4.733911 4.492643 3.285566 22 O 3.488928 3.229073 4.628456 5.708198 5.645170 23 O 4.956485 4.628712 3.229305 3.246083 4.658638 11 12 13 14 15 11 H 0.000000 12 H 2.481527 0.000000 13 H 2.888779 4.213138 0.000000 14 H 1.797321 2.579816 2.237955 0.000000 15 C 4.604150 4.593284 4.927259 5.419410 0.000000 16 C 3.260245 3.844688 3.962442 4.328879 1.493061 17 C 2.743461 2.837123 4.329036 3.962396 2.306333 18 C 3.999931 3.133299 5.419472 4.927307 2.275393 19 O 4.932446 4.244735 5.717207 5.717236 1.409652 20 H 3.285032 4.492390 3.607787 4.382156 2.262519 21 H 2.115112 2.544143 4.382454 3.607773 3.378021 22 O 4.658798 3.246223 6.333844 5.492352 3.406205 23 O 5.644866 5.708256 5.492257 6.333790 1.218160 16 17 18 19 20 16 C 0.000000 17 C 1.357984 0.000000 18 C 2.306337 1.493064 0.000000 19 O 2.353066 2.353065 1.409651 0.000000 20 H 1.090183 2.223437 3.378027 3.375940 0.000000 21 H 2.223438 1.090184 2.262521 3.375935 2.765257 22 O 3.509371 2.505383 1.218161 2.241025 4.565172 23 O 2.505378 3.509366 3.406203 2.241025 2.923025 21 22 23 21 H 0.000000 22 O 2.923030 0.000000 23 O 4.565162 4.446840 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298460 0.8290092 0.6363440 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3376188876 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.701622359416E-01 A.U. after 12 cycles Convg = 0.5298D-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=5.15D-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=4.18D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 62 RMS=1.07D-06 Max=1.29D-05 LinEq1: Iter= 8 NonCon= 22 RMS=1.76D-07 Max=1.54D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.33D-08 Max=1.94D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.03D-09 Max=2.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030642 -0.000371784 -0.000267688 2 6 -0.000032217 0.000371638 -0.000268816 3 6 0.007956998 0.001548508 0.006004498 4 6 0.002248062 0.000011510 0.001150282 5 6 0.002248536 -0.000012103 0.001150657 6 6 0.007959267 -0.001550161 0.006006002 7 1 -0.000273110 0.000044862 -0.000193572 8 1 -0.000273355 -0.000044837 -0.000193783 9 1 0.001180945 0.000198352 0.000840445 10 1 -0.000426111 -0.000061744 0.000183849 11 1 -0.000426231 0.000061680 0.000184013 12 1 0.001181182 -0.000198555 0.000840597 13 1 0.000353659 -0.000014293 -0.000568225 14 1 0.000353690 0.000014443 -0.000568398 15 6 -0.003292522 -0.000138054 -0.002132124 16 6 -0.007113805 -0.000289088 -0.007281519 17 6 -0.007113570 0.000289741 -0.007281355 18 6 -0.003292768 0.000138787 -0.002133031 19 8 -0.000668508 0.000000359 0.002622577 20 1 -0.000251940 0.000032861 -0.000108931 21 1 -0.000251781 -0.000032865 -0.000108728 22 8 -0.000017838 -0.000318098 0.001061066 23 8 -0.000017940 0.000318841 0.001062184 ------------------------------------------------------------------- Cartesian Forces: Max 0.007959267 RMS 0.002612075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.32884 # 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 0.930591 -0.721760 1.411792 2 6 0 0.930610 0.721485 1.411907 3 6 0 1.520693 1.395949 0.402085 4 6 0 2.499724 0.761382 -0.515981 5 6 0 2.499656 -0.761397 -0.516150 6 6 0 1.520645 -1.396081 0.401857 7 1 0 0.340565 -1.235887 2.186421 8 1 0 0.340588 1.235504 2.186610 9 1 0 1.388440 2.483390 0.285562 10 1 0 2.359180 1.141736 -1.563142 11 1 0 2.358985 -1.141504 -1.563384 12 1 0 1.388373 -2.483503 0.285177 13 1 0 3.518552 1.118999 -0.190164 14 1 0 3.518482 -1.119175 -0.190503 15 6 0 -1.421761 1.137526 -0.272793 16 6 0 -0.317112 0.678357 -1.166893 17 6 0 -0.317203 -0.678383 -1.166893 18 6 0 -1.421888 -1.137406 -0.272759 19 8 0 -2.082181 0.000103 0.234556 20 1 0 0.269365 1.383653 -1.755828 21 1 0 0.269156 -1.383759 -1.755851 22 8 0 -1.865020 -2.223743 0.054615 23 8 0 -1.864797 2.223920 0.054516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443246 0.000000 3 C 2.419178 1.350126 0.000000 4 C 2.894512 2.486054 1.484595 0.000000 5 C 2.486061 2.894521 2.540800 1.522779 0.000000 6 C 1.350126 2.419180 2.792030 2.540801 1.484596 7 H 1.101139 2.186168 3.391625 3.994249 3.491519 8 H 2.186168 1.101139 2.145442 3.491513 3.994259 9 H 3.427974 2.140694 1.101633 2.200621 3.522241 10 H 3.789950 3.326912 2.151698 1.122929 2.176658 11 H 3.326886 3.789900 3.317299 2.176657 1.122929 12 H 2.140693 3.427976 3.883468 3.522249 2.200620 13 H 3.556993 3.069543 2.102118 1.127856 2.163401 14 H 3.069604 3.557081 3.266216 2.163399 1.127855 15 C 3.439233 2.923175 3.029897 3.946982 4.363787 16 C 3.188527 2.865115 2.520746 2.892256 3.229635 17 C 2.865046 3.188555 3.184715 3.229813 2.892241 18 C 2.923120 3.439161 3.941077 4.363897 3.947041 19 O 3.314176 3.314130 3.867448 4.704966 4.704963 20 H 3.860544 3.303068 2.494507 2.626584 3.333503 21 H 3.302984 3.860605 3.734945 3.333818 2.626657 22 O 3.451567 4.281607 4.968496 5.318603 4.638386 23 O 4.281754 3.451684 3.502554 4.638268 5.318480 6 7 8 9 10 6 C 0.000000 7 H 2.145441 0.000000 8 H 3.391625 2.471391 0.000000 9 H 3.883465 4.306313 2.503837 0.000000 10 H 3.317361 4.877205 4.259595 2.481950 0.000000 11 H 2.151696 4.259573 4.877146 4.183350 2.283240 12 H 1.101634 2.503832 4.306311 4.966893 4.183433 13 H 3.266152 4.614460 3.970150 2.573957 1.797146 14 H 2.102123 3.970207 4.614563 4.212147 2.887878 15 C 3.941074 3.845336 3.027232 3.165492 3.995063 16 C 3.184591 3.916833 3.462509 2.876922 2.744863 17 C 2.520665 3.462396 3.916840 3.875004 3.260809 18 C 3.029937 3.027128 3.845195 4.617340 4.599571 19 O 3.867515 3.347708 3.347617 4.267848 4.925518 20 H 3.734733 4.733750 3.945864 2.574689 2.112577 21 H 2.494410 3.945690 4.733777 4.513868 3.283819 22 O 3.502617 3.222586 4.623472 5.726730 5.638036 23 O 4.968528 4.623733 3.222811 3.271736 4.650798 11 12 13 14 15 11 H 0.000000 12 H 2.481980 0.000000 13 H 2.887941 4.212082 0.000000 14 H 1.797147 2.573913 2.238173 0.000000 15 C 4.599308 4.617361 4.941039 5.431893 0.000000 16 C 3.260459 3.874860 3.982523 4.346981 1.493485 17 C 2.744753 2.876795 4.347137 3.982476 2.305859 18 C 3.995088 3.165570 5.431955 4.941089 2.274932 19 O 4.925424 4.267974 5.727174 5.727205 1.409712 20 H 3.283286 4.513621 3.616431 4.389892 2.262714 21 H 2.112609 2.574466 4.390188 3.616413 3.378689 22 O 4.650954 3.271879 6.341663 5.501113 3.406141 23 O 5.637731 5.726792 5.501015 6.341609 1.218058 16 17 18 19 20 16 C 0.000000 17 C 1.356740 0.000000 18 C 2.305862 1.493488 0.000000 19 O 2.353625 2.353624 1.409710 0.000000 20 H 1.090065 2.223263 3.378693 3.377218 0.000000 21 H 2.223264 1.090066 2.262716 3.377214 2.767412 22 O 3.508601 2.505185 1.218058 2.241657 4.565808 23 O 2.505181 3.508597 3.406140 2.241658 2.921993 21 22 23 21 H 0.000000 22 O 2.921997 0.000000 23 O 4.565800 4.447663 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2266888 0.8247309 0.6342606 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8608872365 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.717985670581E-01 A.U. after 12 cycles Convg = 0.4460D-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=1.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.06D-06 Max=5.71D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.12D-06 Max=1.33D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.67D-07 Max=1.31D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.11D-08 Max=1.65D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.68D-09 Max=2.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082738 -0.000270870 -0.000232434 2 6 0.000081368 0.000270736 -0.000233404 3 6 0.007121794 0.001189802 0.005269725 4 6 0.002278047 0.000007246 0.001117125 5 6 0.002278379 -0.000007712 0.001117431 6 6 0.007123541 -0.001191171 0.005270843 7 1 -0.000206199 0.000030307 -0.000160711 8 1 -0.000206426 -0.000030294 -0.000160904 9 1 0.001084808 0.000148114 0.000772972 10 1 -0.000357728 -0.000057175 0.000183244 11 1 -0.000357808 0.000057122 0.000183386 12 1 0.001085009 -0.000148287 0.000773097 13 1 0.000319276 -0.000005124 -0.000492488 14 1 0.000319283 0.000005255 -0.000492610 15 6 -0.003076574 -0.000098678 -0.001973661 16 6 -0.006453758 -0.000212530 -0.006419746 17 6 -0.006453369 0.000213062 -0.006419304 18 6 -0.003076683 0.000099308 -0.001974156 19 8 -0.000656780 0.000000303 0.002220623 20 1 -0.000282602 0.000018807 -0.000168970 21 1 -0.000282452 -0.000018812 -0.000168761 22 8 -0.000181973 -0.000240620 0.000993798 23 8 -0.000181892 0.000241212 0.000994905 ------------------------------------------------------------------- Cartesian Forces: Max 0.007123541 RMS 0.002340689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58765 # 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 0.930877 -0.722270 1.411389 2 6 0 0.930895 0.721995 1.411502 3 6 0 1.534271 1.398010 0.412018 4 6 0 2.504248 0.761334 -0.513752 5 6 0 2.504181 -0.761350 -0.513920 6 6 0 1.534226 -1.398145 0.411792 7 1 0 0.336112 -1.235363 2.183109 8 1 0 0.336130 1.234980 2.183294 9 1 0 1.413014 2.487540 0.302965 10 1 0 2.351258 1.140696 -1.559742 11 1 0 2.351061 -1.140465 -1.559981 12 1 0 1.412950 -2.487657 0.302582 13 1 0 3.526847 1.119265 -0.200724 14 1 0 3.526777 -1.119439 -0.201065 15 6 0 -1.427688 1.137337 -0.276579 16 6 0 -0.329502 0.677836 -1.179053 17 6 0 -0.329592 -0.677862 -1.179052 18 6 0 -1.427815 -1.137216 -0.276546 19 8 0 -2.083218 0.000104 0.237631 20 1 0 0.262872 1.384372 -1.760399 21 1 0 0.262666 -1.384479 -1.760417 22 8 0 -1.865438 -2.224091 0.056070 23 8 0 -1.865215 2.224270 0.055972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444265 0.000000 3 C 2.420416 1.349084 0.000000 4 C 2.895297 2.486683 1.484339 0.000000 5 C 2.486690 2.895305 2.541834 1.522684 0.000000 6 C 1.349085 2.420418 2.796155 2.541835 1.484340 7 H 1.101164 2.186411 3.392197 3.995081 3.492732 8 H 2.186411 1.101164 2.144654 3.492726 3.995090 9 H 3.429860 2.139730 1.101668 2.199455 3.523241 10 H 3.783615 3.319794 2.149771 1.123128 2.175983 11 H 3.319766 3.783562 3.316592 2.175983 1.123128 12 H 2.139729 3.429862 3.889101 3.523248 2.199454 13 H 3.567803 3.081569 2.103215 1.127746 2.163481 14 H 3.081630 3.567893 3.268562 2.163480 1.127745 15 C 3.445316 2.930024 3.052100 3.956987 4.372749 16 C 3.203005 2.881237 2.554175 2.911999 3.247063 17 C 2.881170 3.203029 3.211656 3.247239 2.911982 18 C 2.929972 3.445241 3.959223 4.372857 3.957047 19 O 3.314257 3.314208 3.882110 4.710508 4.710506 20 H 3.865800 3.308468 2.517149 2.639332 3.343845 21 H 3.308380 3.865855 3.752159 3.344155 2.639400 22 O 3.451338 4.282067 4.980395 5.322745 4.643067 23 O 4.282217 3.451451 3.516529 4.642948 5.322623 6 7 8 9 10 6 C 0.000000 7 H 2.144653 0.000000 8 H 3.392197 2.470343 0.000000 9 H 3.889098 4.307513 2.502843 0.000000 10 H 3.316655 4.869846 4.252053 2.482734 0.000000 11 H 2.149769 4.252028 4.869784 4.184844 2.281160 12 H 1.101668 2.502839 4.307511 4.975197 4.184927 13 H 3.268497 4.626848 3.984672 2.567912 1.797053 14 H 2.103220 3.984729 4.626953 4.210978 2.887223 15 C 3.959224 3.845876 3.028459 3.198203 3.990858 16 C 3.211536 3.925240 3.472586 2.916807 2.746933 17 C 2.554096 3.472477 3.925241 3.905485 3.261753 18 C 3.052143 3.028362 3.845729 4.641659 4.595310 19 O 3.882181 3.341320 3.341222 4.291298 4.918950 20 H 3.751953 4.734937 3.947202 2.607159 2.112108 21 H 2.517050 3.947028 4.734958 4.535788 3.283137 22 O 3.516594 3.216940 4.619216 5.745317 5.631444 23 O 4.980430 4.619481 3.217159 3.298044 4.643631 11 12 13 14 15 11 H 0.000000 12 H 2.482764 0.000000 13 H 2.887288 4.210911 0.000000 14 H 1.797054 2.567868 2.238704 0.000000 15 C 4.595045 4.641684 4.955148 5.444764 0.000000 16 C 3.261402 3.905346 4.002926 4.365495 1.493857 17 C 2.746818 2.916685 4.365652 4.002878 2.305475 18 C 3.990880 3.198285 5.444827 4.955199 2.274553 19 O 4.918855 4.291429 5.737378 5.737410 1.409763 20 H 3.282606 4.535546 3.627176 4.399281 2.262905 21 H 2.112134 2.606937 4.399574 3.627154 3.379146 22 O 4.643784 3.298191 6.349859 5.510205 3.406095 23 O 5.631139 5.745384 5.510105 6.349805 1.217967 16 17 18 19 20 16 C 0.000000 17 C 1.355698 0.000000 18 C 2.305477 1.493860 0.000000 19 O 2.354109 2.354109 1.409761 0.000000 20 H 1.089983 2.223013 3.379149 3.378233 0.000000 21 H 2.223014 1.089984 2.262906 3.378230 2.768850 22 O 3.507964 2.505029 1.217967 2.242195 4.566209 23 O 2.505026 3.507960 3.406094 2.242195 2.921196 21 22 23 21 H 0.000000 22 O 2.921199 0.000000 23 O 4.566204 4.448361 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236528 0.8202843 0.6320936 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3749622296 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.732682605106E-01 A.U. after 12 cycles Convg = 0.3878D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=5.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.68D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.04D-03 Max=1.01D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=2.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.45D-05 Max=2.14D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.36D-06 Max=6.51D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.11D-06 Max=1.27D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.58D-07 Max=1.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.93D-08 Max=1.57D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219193 -0.000201326 -0.000195385 2 6 0.000218032 0.000201199 -0.000196208 3 6 0.006383786 0.000917844 0.004634818 4 6 0.002266343 0.000006475 0.001082661 5 6 0.002266573 -0.000006832 0.001082915 6 6 0.006385133 -0.000918983 0.004635637 7 1 -0.000152398 0.000020855 -0.000134145 8 1 -0.000152601 -0.000020849 -0.000134318 9 1 0.000981440 0.000105885 0.000699819 10 1 -0.000294284 -0.000051187 0.000180249 11 1 -0.000294334 0.000051144 0.000180369 12 1 0.000981608 -0.000106031 0.000699919 13 1 0.000288480 -0.000000383 -0.000420978 14 1 0.000288471 0.000000495 -0.000421061 15 6 -0.002843099 -0.000066796 -0.001785867 16 6 -0.005873803 -0.000158627 -0.005680612 17 6 -0.005873329 0.000159066 -0.005679998 18 6 -0.002843109 0.000067335 -0.001786059 19 8 -0.000677654 0.000000256 0.001831716 20 1 -0.000300333 0.000008799 -0.000209656 21 1 -0.000300192 -0.000008802 -0.000209448 22 8 -0.000337076 -0.000170573 0.000912291 23 8 -0.000336847 0.000171036 0.000913343 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385133 RMS 0.002102442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.84647 # 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 0.931506 -0.722684 1.411047 2 6 0 0.931521 0.722409 1.411159 3 6 0 1.547820 1.399775 0.421725 4 6 0 2.509219 0.761285 -0.511347 5 6 0 2.509153 -0.761301 -0.511515 6 6 0 1.547777 -1.399912 0.421500 7 1 0 0.332484 -1.234961 2.180041 8 1 0 0.332496 1.234579 2.180222 9 1 0 1.437596 2.491250 0.320362 10 1 0 2.344030 1.139696 -1.556034 11 1 0 2.343832 -1.139466 -1.556271 12 1 0 1.437536 -2.491371 0.319981 13 1 0 3.535243 1.119628 -0.210685 14 1 0 3.535173 -1.119799 -0.211029 15 6 0 -1.433755 1.137187 -0.280364 16 6 0 -0.342047 0.677394 -1.191052 17 6 0 -0.342136 -0.677419 -1.191049 18 6 0 -1.433882 -1.137066 -0.280331 19 8 0 -2.084423 0.000104 0.240425 20 1 0 0.255172 1.384791 -1.766262 21 1 0 0.254971 -1.384898 -1.766275 22 8 0 -1.866148 -2.224371 0.057543 23 8 0 -1.865924 2.224550 0.057448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445094 0.000000 3 C 2.421453 1.348195 0.000000 4 C 2.896022 2.487303 1.484110 0.000000 5 C 2.487309 2.896031 2.542704 1.522585 0.000000 6 C 1.348195 2.421455 2.799686 2.542704 1.484111 7 H 1.101184 2.186624 3.392720 3.995841 3.493811 8 H 2.186623 1.101184 2.143972 3.493806 3.995850 9 H 3.431486 2.138866 1.101700 2.198385 3.524108 10 H 3.777203 3.312635 2.147818 1.123322 2.175333 11 H 3.312604 3.777148 3.315697 2.175333 1.123323 12 H 2.138865 3.431487 3.894038 3.524114 2.198384 13 H 3.578209 3.093143 2.104347 1.127623 2.163620 14 H 3.093205 3.578300 3.270811 2.163619 1.127622 15 C 3.451732 2.937315 3.074356 3.967581 4.382260 16 C 3.217620 2.897500 2.587369 2.932364 3.265112 17 C 2.897433 3.217640 3.238473 3.265285 2.932346 18 C 2.937266 3.451654 3.977309 4.382368 3.967640 19 O 3.314907 3.314854 3.896810 4.716577 4.716576 20 H 3.872231 3.315449 2.541348 2.654110 3.355671 21 H 3.315359 3.872280 3.770040 3.355976 2.654172 22 O 3.451652 4.282842 4.992217 5.327440 4.648404 23 O 4.282994 3.451762 3.530807 4.648285 5.327318 6 7 8 9 10 6 C 0.000000 7 H 2.143971 0.000000 8 H 3.392720 2.469540 0.000000 9 H 3.894035 4.308634 2.501909 0.000000 10 H 3.315761 4.862466 4.244394 2.483784 0.000000 11 H 2.147816 4.244369 4.862401 4.186301 2.279163 12 H 1.101700 2.501905 4.308632 4.982621 4.186384 13 H 3.270743 4.638678 3.998405 2.561930 1.797041 14 H 2.104353 3.998462 4.638784 4.209737 2.886725 15 C 3.977312 3.847113 3.030447 3.230945 3.987355 16 C 3.238357 3.934001 3.482951 2.956615 2.749899 17 C 2.587293 3.482846 3.933997 3.936022 3.263527 18 C 3.074402 3.030356 3.846961 4.665929 4.591698 19 O 3.896884 3.336005 3.335901 4.314720 4.912955 20 H 3.769840 4.737339 3.950099 2.641283 2.113669 21 H 2.541246 3.949923 4.737352 4.558199 3.283587 22 O 3.530875 3.212150 4.615640 5.763755 5.625494 23 O 4.992255 4.615909 3.212361 3.324680 4.637235 11 12 13 14 15 11 H 0.000000 12 H 2.483815 0.000000 13 H 2.886792 4.209667 0.000000 14 H 1.797041 2.561887 2.239427 0.000000 15 C 4.591432 4.665957 4.969517 5.457934 0.000000 16 C 3.263175 3.935887 4.023689 4.384426 1.494185 17 C 2.749782 2.956496 4.384582 4.023639 2.305162 18 C 3.987374 3.231031 5.457997 4.969569 2.274253 19 O 4.912858 4.314855 5.747824 5.747856 1.409804 20 H 3.283058 4.557963 3.639917 4.410230 2.263112 21 H 2.113688 2.641061 4.410521 3.639889 3.379444 22 O 4.637385 3.324829 6.358404 5.519645 3.406056 23 O 5.625188 5.763825 5.519543 6.358349 1.217885 16 17 18 19 20 16 C 0.000000 17 C 1.354813 0.000000 18 C 2.305164 1.494187 0.000000 19 O 2.354510 2.354510 1.409803 0.000000 20 H 1.089930 2.222691 3.379446 3.379031 0.000000 21 H 2.222692 1.089930 2.263112 3.379029 2.769689 22 O 3.507437 2.504926 1.217885 2.242628 4.566433 23 O 2.504924 3.507434 3.406055 2.242628 2.920644 21 22 23 21 H 0.000000 22 O 2.920646 0.000000 23 O 4.566429 4.448921 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2207312 0.8156705 0.6298387 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8798311306 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.745909682579E-01 A.U. after 12 cycles Convg = 0.4013D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.61D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=4.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.53D-03 Max=6.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=2.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.46D-06 Max=6.94D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.09D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.49D-07 Max=1.26D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.17D-09 Max=1.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366560 -0.000152678 -0.000151072 2 6 0.000365600 0.000152554 -0.000151755 3 6 0.005736212 0.000713873 0.004089858 4 6 0.002226894 0.000007694 0.001049563 5 6 0.002227056 -0.000007959 0.001049774 6 6 0.005737253 -0.000714825 0.004090448 7 1 -0.000108570 0.000014995 -0.000111930 8 1 -0.000108744 -0.000014995 -0.000112079 9 1 0.000879622 0.000072497 0.000627410 10 1 -0.000238314 -0.000045186 0.000175502 11 1 -0.000238342 0.000045150 0.000175603 12 1 0.000879760 -0.000072618 0.000627486 13 1 0.000261672 0.000001912 -0.000356794 14 1 0.000261656 -0.000001813 -0.000356847 15 6 -0.002614527 -0.000042836 -0.001598066 16 6 -0.005367160 -0.000119578 -0.005052108 17 6 -0.005366655 0.000119946 -0.005051413 18 6 -0.002614462 0.000043290 -0.001598052 19 8 -0.000717066 0.000000219 0.001478816 20 1 -0.000310262 0.000002130 -0.000237344 21 1 -0.000310128 -0.000002131 -0.000237141 22 8 -0.000474199 -0.000110043 0.000824588 23 8 -0.000473858 0.000110403 0.000825553 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737253 RMS 0.001896024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.10528 # 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 0.932561 -0.723023 1.410802 2 6 0 0.932574 0.722748 1.410912 3 6 0 1.561324 1.401294 0.431211 4 6 0 2.514605 0.761238 -0.508765 5 6 0 2.514539 -0.761255 -0.508932 6 6 0 1.561284 -1.401433 0.430988 7 1 0 0.329667 -1.234638 2.177229 8 1 0 0.329675 1.234256 2.177406 9 1 0 1.461924 2.494525 0.337562 10 1 0 2.337544 1.138747 -1.552036 11 1 0 2.337345 -1.138518 -1.552270 12 1 0 1.461868 -2.494650 0.337183 13 1 0 3.543729 1.120049 -0.219986 14 1 0 3.543659 -1.120217 -0.220330 15 6 0 -1.439927 1.137071 -0.284106 16 6 0 -0.354754 0.677015 -1.202913 17 6 0 -0.354842 -0.677039 -1.202908 18 6 0 -1.440054 -1.136949 -0.284073 19 8 0 -2.085836 0.000105 0.242905 20 1 0 0.246333 1.384964 -1.773339 21 1 0 0.246136 -1.385072 -1.773346 22 8 0 -1.867166 -2.224577 0.059010 23 8 0 -1.866942 2.224757 0.058916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445771 0.000000 3 C 2.422327 1.347430 0.000000 4 C 2.896659 2.487864 1.483904 0.000000 5 C 2.487870 2.896667 2.543444 1.522493 0.000000 6 C 1.347430 2.422328 2.802728 2.543444 1.483905 7 H 1.101200 2.186801 3.393184 3.996503 3.494742 8 H 2.186800 1.101200 2.143376 3.494737 3.996512 9 H 3.432883 2.138104 1.101728 2.197428 3.524862 10 H 3.770753 3.305459 2.145861 1.123511 2.174718 11 H 3.305428 3.770695 3.314672 2.174717 1.123512 12 H 2.138103 3.432884 3.898347 3.524867 2.197427 13 H 3.588116 3.104160 2.105489 1.127491 2.163799 14 H 3.104221 3.588208 3.272946 2.163798 1.127490 15 C 3.458520 2.945082 3.096611 3.978699 4.392264 16 C 3.232459 2.913998 2.620362 2.953330 3.283759 17 C 2.913932 3.232476 3.265197 3.283931 2.953310 18 C 2.945036 3.458440 3.995320 4.392372 3.978758 19 O 3.316266 3.316210 3.911594 4.723176 4.723175 20 H 3.879854 3.323990 2.567004 2.670812 3.368936 21 H 3.323896 3.879897 3.788618 3.369237 2.670869 22 O 3.452605 4.284030 5.004001 5.332671 4.654375 23 O 4.284183 3.452711 3.545378 4.654256 5.332550 6 7 8 9 10 6 C 0.000000 7 H 2.143375 0.000000 8 H 3.393184 2.468894 0.000000 9 H 3.898345 4.309645 2.501058 0.000000 10 H 3.314737 4.855095 4.236674 2.485041 0.000000 11 H 2.145859 4.236647 4.855027 4.187700 2.277264 12 H 1.101728 2.501055 4.309642 4.989175 4.187783 13 H 3.272878 4.649880 4.011319 2.556161 1.797106 14 H 2.105495 4.011374 4.649987 4.208471 2.886360 15 C 3.995326 3.848979 3.033147 3.263417 3.984588 16 C 3.265085 3.943122 3.493640 2.996118 2.753825 17 C 2.620287 3.493537 3.943113 3.966422 3.266177 18 C 3.096659 3.033062 3.848822 4.689937 4.588766 19 O 3.911671 3.331795 3.331684 4.337937 4.907608 20 H 3.788425 4.740912 3.954497 2.676694 2.117253 21 H 2.566898 3.954320 4.740918 4.580977 3.285213 22 O 3.545448 3.208257 4.612726 5.781899 5.620232 23 O 5.004041 4.612999 3.208461 3.351383 4.631662 11 12 13 14 15 11 H 0.000000 12 H 2.485073 0.000000 13 H 2.886428 4.208399 0.000000 14 H 1.797106 2.556118 2.240266 0.000000 15 C 4.588500 4.689969 4.984097 5.471338 0.000000 16 C 3.265825 3.966292 4.044823 4.403764 1.494475 17 C 2.753705 2.996001 4.403921 4.044771 2.304908 18 C 3.984605 3.263505 5.471402 4.984149 2.274020 19 O 4.907510 4.338075 5.758519 5.758552 1.409834 20 H 3.284686 4.580745 3.654573 4.422683 2.263347 21 H 2.117267 2.676471 4.422971 3.654539 3.379623 22 O 4.631810 3.351535 6.367272 5.529437 3.406016 23 O 5.619926 5.781972 5.529333 6.367215 1.217812 16 17 18 19 20 16 C 0.000000 17 C 1.354054 0.000000 18 C 2.304910 1.494477 0.000000 19 O 2.354834 2.354834 1.409833 0.000000 20 H 1.089901 2.222310 3.379624 3.379658 0.000000 21 H 2.222311 1.089901 2.263347 3.379657 2.770036 22 O 3.507004 2.504882 1.217812 2.242954 4.566527 23 O 2.504881 3.507002 3.406015 2.242954 2.920332 21 22 23 21 H 0.000000 22 O 2.920333 0.000000 23 O 4.566525 4.449334 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2179122 0.8108930 0.6274943 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3753030407 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.757859414455E-01 A.U. after 12 cycles Convg = 0.3682D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=4.85D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.39D-03 Max=5.74D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.01D-03 Max=9.53D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=2.07D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.27D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.50D-06 Max=7.16D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.07D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.42D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-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 0.000514691 -0.000117938 -0.000096801 2 6 0.000513913 0.000117815 -0.000097354 3 6 0.005170280 0.000560252 0.003624026 4 6 0.002169083 0.000009565 0.001017411 5 6 0.002169202 -0.000009757 0.001017592 6 6 0.005171088 -0.000561051 0.003624440 7 1 -0.000072112 0.000011421 -0.000092402 8 1 -0.000072257 -0.000011423 -0.000092527 9 1 0.000784430 0.000047209 0.000559468 10 1 -0.000190505 -0.000039808 0.000169500 11 1 -0.000190517 0.000039777 0.000169585 12 1 0.000784542 -0.000047311 0.000559523 13 1 0.000238571 0.000003004 -0.000301047 14 1 0.000238551 -0.000002917 -0.000301079 15 6 -0.002404002 -0.000025818 -0.001427223 16 6 -0.004926105 -0.000090684 -0.004520164 17 6 -0.004925593 0.000090994 -0.004519438 18 6 -0.002403891 0.000026200 -0.001427083 19 8 -0.000762542 0.000000188 0.001173021 20 1 -0.000315339 -0.000002004 -0.000255807 21 1 -0.000315211 0.000002005 -0.000255615 22 8 -0.000588346 -0.000059999 0.000735560 23 8 -0.000587928 0.000060280 0.000736417 ------------------------------------------------------------------- Cartesian Forces: Max 0.005171088 RMS 0.001718817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.36410 # 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 0.934114 -0.723302 1.410700 2 6 0 0.934124 0.723026 1.410809 3 6 0 1.574760 1.402609 0.440479 4 6 0 2.520365 0.761197 -0.506009 5 6 0 2.520300 -0.761214 -0.506176 6 6 0 1.574721 -1.402750 0.440257 7 1 0 0.327677 -1.234363 2.174715 8 1 0 0.327680 1.233981 2.174889 9 1 0 1.485802 2.497385 0.354425 10 1 0 2.331812 1.137846 -1.547773 11 1 0 2.331613 -1.137618 -1.548005 12 1 0 1.485749 -2.497512 0.354047 13 1 0 3.552287 1.120506 -0.228598 14 1 0 3.552217 -1.120672 -0.228944 15 6 0 -1.446185 1.136983 -0.287792 16 6 0 -0.367621 0.676689 -1.214650 17 6 0 -0.367708 -0.676712 -1.214643 18 6 0 -1.446312 -1.136859 -0.287758 19 8 0 -2.087482 0.000105 0.245063 20 1 0 0.236411 1.384944 -1.781556 21 1 0 0.236218 -1.385052 -1.781557 22 8 0 -1.868494 -2.224712 0.060443 23 8 0 -1.868269 2.224892 0.060351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446327 0.000000 3 C 2.423066 1.346769 0.000000 4 C 2.897189 2.488335 1.483718 0.000000 5 C 2.488340 2.897197 2.544078 1.522411 0.000000 6 C 1.346769 2.423068 2.805359 2.544077 1.483719 7 H 1.101212 2.186939 3.393584 3.997052 3.495517 8 H 2.186939 1.101212 2.142853 3.495513 3.997060 9 H 3.434078 2.137439 1.101750 2.196592 3.525519 10 H 3.764306 3.298305 2.143916 1.123695 2.174140 11 H 3.298272 3.764246 3.313555 2.174139 1.123695 12 H 2.137438 3.434079 3.902094 3.525523 2.196591 13 H 3.597465 3.114550 2.106623 1.127352 2.164005 14 H 3.114610 3.597557 3.274967 2.164003 1.127351 15 C 3.465740 2.953384 3.118821 3.990283 4.402709 16 C 3.247607 2.930823 2.653159 2.974858 3.302966 17 C 2.930757 3.247619 3.291836 3.303136 2.974836 18 C 2.953340 3.465657 4.013241 4.402816 3.990342 19 O 3.318443 3.318386 3.926477 4.730289 4.730288 20 H 3.888700 3.334086 2.594018 2.689336 3.383598 21 H 3.333988 3.888736 3.807912 3.383894 2.689387 22 O 3.454278 4.285711 5.015763 5.338409 4.660944 23 O 4.285865 3.454381 3.560210 4.660824 5.338288 6 7 8 9 10 6 C 0.000000 7 H 2.142853 0.000000 8 H 3.393584 2.468344 0.000000 9 H 3.902092 4.310528 2.500305 0.000000 10 H 3.313620 4.847768 4.228948 2.486451 0.000000 11 H 2.143914 4.228920 4.847697 4.189019 2.275464 12 H 1.101750 2.500302 4.310526 4.994897 4.189102 13 H 3.274897 4.660411 4.023397 2.550701 1.797243 14 H 2.106629 4.023451 4.660519 4.207222 2.886105 15 C 4.013250 3.851469 3.036578 3.295403 3.982564 16 C 3.291728 3.952639 3.504710 3.035145 2.758728 17 C 2.653084 3.504609 3.952625 3.996544 3.269710 18 C 3.118869 3.036498 3.851307 4.713536 4.586518 19 O 3.926555 3.328733 3.328616 4.360817 4.902946 20 H 3.807724 4.745649 3.960376 2.713101 2.122832 21 H 2.593908 3.960197 4.745647 4.604041 3.288037 22 O 3.560283 3.205325 4.610490 5.799649 5.615669 23 O 5.015805 4.610766 3.205522 3.377947 4.626923 11 12 13 14 15 11 H 0.000000 12 H 2.486484 0.000000 13 H 2.886174 4.207150 0.000000 14 H 1.797243 2.550658 2.241177 0.000000 15 C 4.586252 4.713571 4.998850 5.484933 0.000000 16 C 3.269358 3.996417 4.066319 4.423488 1.494736 17 C 2.758604 3.035030 4.423645 4.066265 2.304703 18 C 3.982580 3.295493 5.484997 4.998901 2.273842 19 O 4.902847 4.360958 5.769459 5.769491 1.409854 20 H 3.287512 4.603815 3.671054 4.436584 2.263613 21 H 2.122840 2.712877 4.436870 3.671015 3.379715 22 O 4.627070 3.378102 6.376433 5.539563 3.405966 23 O 5.615362 5.799724 5.539458 6.376375 1.217746 16 17 18 19 20 16 C 0.000000 17 C 1.353401 0.000000 18 C 2.304704 1.494738 0.000000 19 O 2.355090 2.355090 1.409853 0.000000 20 H 1.089891 2.221885 3.379716 3.380154 0.000000 21 H 2.221887 1.089891 2.263613 3.380153 2.769996 22 O 3.506652 2.504897 1.217746 2.243179 4.566531 23 O 2.504896 3.506651 3.405966 2.243179 2.920242 21 22 23 21 H 0.000000 22 O 2.920241 0.000000 23 O 4.566529 4.449605 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151801 0.8059594 0.6250623 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8612685020 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.768710484587E-01 A.U. after 12 cycles Convg = 0.3253D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=4.73D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.27D-03 Max=5.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.96D-04 Max=9.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.50D-06 Max=7.24D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.04D-06 Max=1.00D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.61D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000656266 -0.000092451 -0.000032114 2 6 0.000655651 0.000092326 -0.000032550 3 6 0.004676887 0.000442889 0.003226861 4 6 0.002098949 0.000011252 0.000984871 5 6 0.002099045 -0.000011388 0.000985028 6 6 0.004677516 -0.000443565 0.003227137 7 1 -0.000041190 0.000009182 -0.000074450 8 1 -0.000041305 -0.000009187 -0.000074550 9 1 0.000698246 0.000028662 0.000497770 10 1 -0.000150507 -0.000035192 0.000162631 11 1 -0.000150507 0.000035166 0.000162702 12 1 0.000698335 -0.000028749 0.000497808 13 1 0.000218651 0.000003547 -0.000253648 14 1 0.000218632 -0.000003469 -0.000253664 15 6 -0.002217155 -0.000014227 -0.001280518 16 6 -0.004543029 -0.000068940 -0.004071153 17 6 -0.004542533 0.000069205 -0.004070444 18 6 -0.002217024 0.000014547 -0.001280306 19 8 -0.000805004 0.000000161 0.000916819 20 1 -0.000317249 -0.000004369 -0.000267315 21 1 -0.000317126 0.000004372 -0.000267135 22 8 -0.000678005 -0.000020516 0.000647741 23 8 -0.000677544 0.000020741 0.000648480 ------------------------------------------------------------------- Cartesian Forces: Max 0.004677516 RMS 0.001567538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.62291 # 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 0.936217 -0.723531 1.410796 2 6 0 0.936226 0.723255 1.410904 3 6 0 1.588095 1.403747 0.449530 4 6 0 2.526455 0.761162 -0.503091 5 6 0 2.526389 -0.761180 -0.503258 6 6 0 1.588058 -1.403890 0.449308 7 1 0 0.326539 -1.234118 2.172559 8 1 0 0.326538 1.233736 2.172730 9 1 0 1.509086 2.499856 0.370847 10 1 0 2.326821 1.136991 -1.543279 11 1 0 2.326622 -1.136764 -1.543508 12 1 0 1.509036 -2.499987 0.370470 13 1 0 3.560896 1.120985 -0.236525 14 1 0 3.560825 -1.121149 -0.236871 15 6 0 -1.452519 1.136916 -0.291424 16 6 0 -0.380638 0.676407 -1.226275 17 6 0 -0.380723 -0.676430 -1.226266 18 6 0 -1.452646 -1.136792 -0.291390 19 8 0 -2.089368 0.000105 0.246905 20 1 0 0.225463 1.384778 -1.790832 21 1 0 0.225275 -1.384886 -1.790827 22 8 0 -1.870120 -2.224781 0.061817 23 8 0 -1.869894 2.224961 0.061727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446786 0.000000 3 C 2.423693 1.346196 0.000000 4 C 2.897609 2.488703 1.483550 0.000000 5 C 2.488708 2.897616 2.544623 1.522342 0.000000 6 C 1.346196 2.423694 2.807636 2.544623 1.483551 7 H 1.101222 2.187040 3.393919 3.997484 3.496142 8 H 2.187040 1.101222 2.142393 3.496138 3.997492 9 H 3.435097 2.136866 1.101766 2.195874 3.526091 10 H 3.757909 3.291220 2.141999 1.123873 2.173597 11 H 3.291185 3.757847 3.312373 2.173597 1.123873 12 H 2.136866 3.435098 3.905334 3.526095 2.195873 13 H 3.606223 3.124277 2.107740 1.127208 2.164231 14 H 3.124336 3.606315 3.276874 2.164230 1.127207 15 C 3.473453 2.962286 3.140947 4.002278 4.413542 16 C 3.263139 2.948056 2.685750 2.996893 3.322682 17 C 2.947990 3.263148 3.318384 3.322850 2.996869 18 C 2.962244 3.473368 4.031055 4.413648 4.002336 19 O 3.321514 3.321454 3.941447 4.737882 4.737881 20 H 3.898790 3.345730 2.622279 2.709563 3.399594 21 H 3.345627 3.898819 3.827918 3.399885 2.709608 22 O 3.456735 4.287951 5.027503 5.344609 4.668054 23 O 4.288106 3.456835 3.575258 4.667934 5.344488 6 7 8 9 10 6 C 0.000000 7 H 2.142392 0.000000 8 H 3.393918 2.467854 0.000000 9 H 3.905332 4.311281 2.499652 0.000000 10 H 3.312438 4.840531 4.221281 2.487964 0.000000 11 H 2.141997 4.221251 4.840457 4.190241 2.273755 12 H 1.101766 2.499649 4.311279 4.999842 4.190324 13 H 3.276805 4.670253 4.034636 2.545606 1.797443 14 H 2.107746 4.034689 4.670360 4.206023 2.885942 15 C 4.031066 3.854616 3.040802 3.326757 3.981275 16 C 3.318280 3.962610 3.516240 3.073567 2.764591 17 C 2.685674 3.516141 3.962591 4.026281 3.274108 18 C 3.140996 3.040726 3.854450 4.736625 4.584941 19 O 3.941527 3.326869 3.326747 4.383262 4.898979 20 H 3.827736 4.751558 3.967727 2.750262 2.130349 21 H 2.622165 3.967545 4.751550 4.627335 3.292058 22 O 3.575333 3.203428 4.608969 5.816934 5.611787 23 O 5.027545 4.609248 3.203619 3.404207 4.623001 11 12 13 14 15 11 H 0.000000 12 H 2.487998 0.000000 13 H 2.886012 4.205949 0.000000 14 H 1.797443 2.545564 2.242134 0.000000 15 C 4.584675 4.736663 5.013741 5.498678 0.000000 16 C 3.273756 4.026157 4.088147 4.443564 1.494973 17 C 2.764465 3.073453 4.443720 4.088090 2.304539 18 C 3.981290 3.326848 5.498743 5.013792 2.273708 19 O 4.898879 4.383405 5.780619 5.780652 1.409863 20 H 3.291536 4.627114 3.689250 4.451865 2.263909 21 H 2.130350 2.750036 4.452147 3.689205 3.379747 22 O 4.623147 3.404365 6.385851 5.549989 3.405903 23 O 5.611481 5.817011 5.549882 6.385790 1.217686 16 17 18 19 20 16 C 0.000000 17 C 1.352837 0.000000 18 C 2.304540 1.494974 0.000000 19 O 2.355293 2.355292 1.409862 0.000000 20 H 1.089896 2.221435 3.379748 3.380553 0.000000 21 H 2.221437 1.089896 2.263909 3.380552 2.769664 22 O 3.506370 2.504966 1.217686 2.243311 4.566475 23 O 2.504965 3.506369 3.405902 2.243311 2.920343 21 22 23 21 H 0.000000 22 O 2.920342 0.000000 23 O 4.566475 4.449742 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2125168 0.8008810 0.6225480 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3378220613 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.778622198130E-01 A.U. after 12 cycles Convg = 0.2625D-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=4.61D-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=9.33D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.32D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.57D-08 Max=9.85D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000786779 -0.000073155 0.000041724 2 6 0.000786306 0.000073026 0.000041397 3 6 0.004247035 0.000351596 0.002888541 4 6 0.002020421 0.000012385 0.000950937 5 6 0.002020504 -0.000012476 0.000951073 6 6 0.004247525 -0.000352171 0.002888713 7 1 -0.000014586 0.000007672 -0.000057461 8 1 -0.000014675 -0.000007678 -0.000057539 9 1 0.000621710 0.000015421 0.000442839 10 1 -0.000117486 -0.000031256 0.000155204 11 1 -0.000117477 0.000031234 0.000155264 12 1 0.000621781 -0.000015495 0.000442863 13 1 0.000201349 0.000003829 -0.000213876 14 1 0.000201331 -0.000003758 -0.000213879 15 6 -0.002054527 -0.000006580 -0.001158771 16 6 -0.004210630 -0.000052344 -0.003692575 17 6 -0.004210164 0.000052572 -0.003691907 18 6 -0.002054389 0.000006851 -0.001158526 19 8 -0.000838930 0.000000139 0.000707362 20 1 -0.000316975 -0.000005603 -0.000273381 21 1 -0.000316861 0.000005607 -0.000273218 22 8 -0.000744260 0.000009074 0.000562299 23 8 -0.000743781 -0.000008891 0.000562918 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247525 RMS 0.001438650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.88172 # 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 0.938907 -0.723720 1.411148 2 6 0 0.938915 0.723443 1.411255 3 6 0 1.601300 1.404729 0.458365 4 6 0 2.532821 0.761134 -0.500031 5 6 0 2.532756 -0.761152 -0.500197 6 6 0 1.601264 -1.404874 0.458144 7 1 0 0.326283 -1.233893 2.170831 8 1 0 0.326279 1.233510 2.170999 9 1 0 1.531673 2.501969 0.386756 10 1 0 2.322541 1.136178 -1.538589 11 1 0 2.322342 -1.135951 -1.538817 12 1 0 1.531626 -2.502103 0.386379 13 1 0 3.569527 1.121479 -0.243786 14 1 0 3.569456 -1.121640 -0.244132 15 6 0 -1.458924 1.136866 -0.295016 16 6 0 -0.393791 0.676164 -1.237797 17 6 0 -0.393875 -0.676185 -1.237786 18 6 0 -1.459050 -1.136741 -0.294980 19 8 0 -2.091487 0.000106 0.248451 20 1 0 0.213558 1.384508 -1.801075 21 1 0 0.213374 -1.384617 -1.801064 22 8 0 -1.872021 -2.224792 0.063107 23 8 0 -1.871794 2.224973 0.063018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447163 0.000000 3 C 2.424222 1.345698 0.000000 4 C 2.897923 2.488970 1.483399 0.000000 5 C 2.488975 2.897930 2.545092 1.522286 0.000000 6 C 1.345698 2.424224 2.809603 2.545091 1.483399 7 H 1.101228 2.187107 3.394191 3.997805 3.496626 8 H 2.187107 1.101228 2.141987 3.496623 3.997812 9 H 3.435960 2.136378 1.101776 2.195266 3.526586 10 H 3.751615 3.284258 2.140125 1.124046 2.173087 11 H 3.284223 3.751552 3.311147 2.173087 1.124046 12 H 2.136378 3.435960 3.908116 3.526589 2.195265 13 H 3.614378 3.133323 2.108831 1.127062 2.164472 14 H 3.133381 3.614468 3.278671 2.164471 1.127062 15 C 3.481719 2.971852 3.162957 4.014627 4.424712 16 C 3.279126 2.965774 2.718117 3.019367 3.342844 17 C 2.965707 3.279132 3.344825 3.343010 3.019342 18 C 2.971811 3.481632 4.048745 4.424818 4.014685 19 O 3.325519 3.325457 3.956476 4.745905 4.745904 20 H 3.910132 3.358901 2.651661 2.731354 3.416844 21 H 3.358793 3.910156 3.848612 3.417129 2.731391 22 O 3.460022 4.290799 5.039207 5.351216 4.675641 23 O 4.290954 3.460118 3.590470 4.675520 5.351094 6 7 8 9 10 6 C 0.000000 7 H 2.141987 0.000000 8 H 3.394191 2.467403 0.000000 9 H 3.908114 4.311908 2.499097 0.000000 10 H 3.311213 4.833433 4.213737 2.489540 0.000000 11 H 2.140123 4.213707 4.833358 4.191354 2.272129 12 H 1.101776 2.499094 4.311906 5.004071 4.191436 13 H 3.278601 4.679400 4.045046 2.540902 1.797695 14 H 2.108837 4.045098 4.679507 4.204892 2.885855 15 C 4.048758 3.858479 3.045902 3.357378 3.980697 16 C 3.344724 3.973105 3.528318 3.111294 2.771381 17 C 2.718040 3.528220 3.973081 4.055556 3.279338 18 C 3.163007 3.045829 3.858309 4.759138 4.584011 19 O 3.956557 3.326245 3.326120 4.405194 4.895693 20 H 3.848435 4.758652 3.976542 2.787966 2.139714 21 H 2.651542 3.976357 4.758637 4.650808 3.297254 22 O 3.590547 3.202643 4.608209 5.833708 5.608556 23 O 5.039250 4.608489 3.202828 3.430033 4.619856 11 12 13 14 15 11 H 0.000000 12 H 2.489575 0.000000 13 H 2.885925 4.204818 0.000000 14 H 1.797695 2.540861 2.243118 0.000000 15 C 4.583744 4.759178 5.028736 5.512535 0.000000 16 C 3.278986 4.055435 4.110263 4.463944 1.495189 17 C 2.771252 3.111180 4.464100 4.110203 2.304408 18 C 3.980710 3.357470 5.512601 5.028786 2.273606 19 O 4.895593 4.405339 5.791965 5.791996 1.409864 20 H 3.296736 4.650592 3.709025 4.468434 2.264230 21 H 2.139709 2.787736 4.468713 3.708974 3.379739 22 O 4.620002 3.430192 6.395480 5.560667 3.405825 23 O 5.608249 5.833787 5.560558 6.395417 1.217632 16 17 18 19 20 16 C 0.000000 17 C 1.352349 0.000000 18 C 2.304409 1.495190 0.000000 19 O 2.355452 2.355452 1.409863 0.000000 20 H 1.089912 2.220974 3.379739 3.380881 0.000000 21 H 2.220976 1.089912 2.264229 3.380880 2.769125 22 O 3.506146 2.505079 1.217632 2.243365 4.566384 23 O 2.505079 3.506145 3.405824 2.243364 2.920602 21 22 23 21 H 0.000000 22 O 2.920600 0.000000 23 O 4.566384 4.449765 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2099025 0.7956727 0.6199593 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8052980463 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.787732228496E-01 A.U. after 12 cycles Convg = 0.3020D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=4.49D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.05D-03 Max=5.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.67D-04 Max=8.76D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.88D-05 Max=2.80D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.46D-06 Max=7.14D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.91D-07 Max=8.74D-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 0.000903994 -0.000058082 0.000122355 2 6 0.000903642 0.000057948 0.000122123 3 6 0.003872033 0.000279444 0.002599988 4 6 0.001936199 0.000012903 0.000915287 5 6 0.001936277 -0.000012957 0.000915404 6 6 0.003872414 -0.000279936 0.002600085 7 1 0.000008507 0.000006546 -0.000041177 8 1 0.000008436 -0.000006556 -0.000041236 9 1 0.000554460 0.000006219 0.000394460 10 1 -0.000090458 -0.000027861 0.000147471 11 1 -0.000090440 0.000027841 0.000147520 12 1 0.000554515 -0.000006286 0.000394473 13 1 0.000186152 0.000003963 -0.000180742 14 1 0.000186135 -0.000003901 -0.000180735 15 6 -0.001913864 -0.000001675 -0.001059471 16 6 -0.003921913 -0.000039523 -0.003373112 17 6 -0.003921484 0.000039725 -0.003372497 18 6 -0.001913725 0.000001912 -0.001059222 19 8 -0.000861681 0.000000121 0.000539119 20 1 -0.000315104 -0.000006182 -0.000275154 21 1 -0.000314999 0.000006187 -0.000275007 22 8 -0.000789788 0.000029982 0.000479783 23 8 -0.000789311 -0.000029832 0.000480285 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921913 RMS 0.001328679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.14053 # 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 0.942206 -0.723876 1.411811 2 6 0 0.942212 0.723598 1.411917 3 6 0 1.614343 1.405572 0.466988 4 6 0 2.539409 0.761111 -0.496852 5 6 0 2.539344 -0.761129 -0.497018 6 6 0 1.614308 -1.405718 0.466767 7 1 0 0.326934 -1.233683 2.169601 8 1 0 0.326927 1.233300 2.169768 9 1 0 1.553495 2.503756 0.402104 10 1 0 2.318930 1.135406 -1.533745 11 1 0 2.318731 -1.135179 -1.533971 12 1 0 1.553449 -2.503893 0.401727 13 1 0 3.578150 1.121978 -0.250413 14 1 0 3.578078 -1.122137 -0.250759 15 6 0 -1.465394 1.136827 -0.298582 16 6 0 -0.407067 0.675952 -1.249225 17 6 0 -0.407149 -0.675973 -1.249212 18 6 0 -1.465519 -1.136702 -0.298545 19 8 0 -2.093819 0.000106 0.249725 20 1 0 0.200768 1.384171 -1.812183 21 1 0 0.200588 -1.384280 -1.812166 22 8 0 -1.874171 -2.224756 0.064288 23 8 0 -1.873943 2.224937 0.064200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447474 0.000000 3 C 2.424666 1.345265 0.000000 4 C 2.898144 2.489145 1.483262 0.000000 5 C 2.489149 2.898150 2.545491 1.522240 0.000000 6 C 1.345265 2.424667 2.811290 2.545491 1.483263 7 H 1.101231 2.187145 3.394404 3.998028 3.496988 8 H 2.187145 1.101231 2.141629 3.496985 3.998034 9 H 3.436683 2.135966 1.101781 2.194758 3.527009 10 H 3.745477 3.277478 2.138310 1.124213 2.172609 11 H 3.277441 3.745412 3.309897 2.172609 1.124214 12 H 2.135965 3.436683 3.910483 3.527012 2.194757 13 H 3.621929 3.141690 2.109889 1.126916 2.164723 14 H 3.141747 3.622019 3.280355 2.164721 1.126916 15 C 3.490586 2.982135 3.184823 4.027272 4.436163 16 C 3.295629 2.984041 2.750242 3.042210 3.363385 17 C 2.983973 3.295631 3.371143 3.363549 3.042182 18 C 2.982094 3.490497 4.066294 4.436268 4.027329 19 O 3.330472 3.330408 3.971524 4.754294 4.754294 20 H 3.922719 3.373561 2.682028 2.754549 3.435245 21 H 3.373449 3.922737 3.869951 3.435525 2.754580 22 O 3.464165 4.294288 5.050859 5.358169 4.683630 23 O 4.294443 3.464259 3.605792 4.683507 5.358046 6 7 8 9 10 6 C 0.000000 7 H 2.141628 0.000000 8 H 3.394404 2.466983 0.000000 9 H 3.910482 4.312418 2.498632 0.000000 10 H 3.309963 4.826531 4.206384 2.491141 0.000000 11 H 2.138307 4.206353 4.826454 4.192353 2.270585 12 H 1.101781 2.498630 4.312416 5.007649 4.192434 13 H 3.280285 4.687859 4.054642 2.536596 1.797987 14 H 2.109895 4.054692 4.687965 4.203840 2.885829 15 C 4.066308 3.863118 3.051961 3.387202 3.980796 16 C 3.371045 3.984198 3.541030 3.148263 2.779048 17 C 2.750165 3.540933 3.984171 4.084317 3.285355 18 C 3.184873 3.051891 3.862945 4.781034 4.583693 19 O 3.971607 3.326891 3.326762 4.426554 4.893059 20 H 3.869780 4.766936 3.986804 2.826023 2.150819 21 H 2.681903 3.986617 4.766915 4.674416 3.303589 22 O 3.605871 3.203035 4.608256 5.849943 5.605933 23 O 5.050902 4.608538 3.203215 3.455321 4.617433 11 12 13 14 15 11 H 0.000000 12 H 2.491176 0.000000 13 H 2.885900 4.203765 0.000000 14 H 1.797987 2.536555 2.244115 0.000000 15 C 4.583427 4.781076 5.043796 5.526465 0.000000 16 C 3.285004 4.084199 4.132617 4.484578 1.495388 17 C 2.778917 3.148148 4.484734 4.132555 2.304306 18 C 3.980808 3.387294 5.526532 5.043845 2.273529 19 O 4.892959 4.426701 5.803445 5.803476 1.409856 20 H 3.303074 4.674204 3.730225 4.486184 2.264566 21 H 2.150808 2.825790 4.486460 3.730167 3.379706 22 O 4.617579 3.455483 6.405269 5.571539 3.405732 23 O 5.605626 5.850023 5.571429 6.405204 1.217582 16 17 18 19 20 16 C 0.000000 17 C 1.351925 0.000000 18 C 2.304306 1.495388 0.000000 19 O 2.355580 2.355579 1.409856 0.000000 20 H 1.089935 2.220517 3.379706 3.381159 0.000000 21 H 2.220518 1.089936 2.264566 3.381157 2.768451 22 O 3.505969 2.505228 1.217582 2.243355 4.566275 23 O 2.505227 3.505969 3.405732 2.243354 2.920980 21 22 23 21 H 0.000000 22 O 2.920977 0.000000 23 O 4.566276 4.449693 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2073178 0.7903518 0.6173057 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2642556990 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.796156758882E-01 A.U. after 12 cycles Convg = 0.2981D-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=2.90D-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=1.04D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.84D-09 Max=1.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007232 -0.000045976 0.000206949 2 6 0.001006968 0.000045834 0.000206787 3 6 0.003543749 0.000221813 0.002352994 4 6 0.001848315 0.000012890 0.000878137 5 6 0.001848389 -0.000012922 0.000878248 6 6 0.003544046 -0.000222244 0.002353025 7 1 0.000028654 0.000005631 -0.000025552 8 1 0.000028604 -0.000005641 -0.000025593 9 1 0.000495623 0.000000037 0.000352040 10 1 -0.000068440 -0.000024885 0.000139629 11 1 -0.000068420 0.000024867 0.000139672 12 1 0.000495667 -0.000000093 0.000352043 13 1 0.000172634 0.000003995 -0.000153196 14 1 0.000172622 -0.000003936 -0.000153185 15 6 -0.001791809 0.000001343 -0.000978904 16 6 -0.003670251 -0.000029524 -0.003102615 17 6 -0.003669862 0.000029705 -0.003102065 18 6 -0.001791680 -0.000001144 -0.000978658 19 8 -0.000872615 0.000000107 0.000405680 20 1 -0.000311978 -0.000006421 -0.000273556 21 1 -0.000311879 0.000006427 -0.000273428 22 8 -0.000818011 0.000043706 0.000400574 23 8 -0.000817557 -0.000043570 0.000400973 ------------------------------------------------------------------- Cartesian Forces: Max 0.003670251 RMS 0.001234420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.39935 # 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 0.946121 -0.724003 1.412834 2 6 0 0.946127 0.723726 1.412940 3 6 0 1.627198 1.406289 0.475405 4 6 0 2.546163 0.761092 -0.493579 5 6 0 2.546098 -0.761110 -0.493743 6 6 0 1.627165 -1.406437 0.475184 7 1 0 0.328507 -1.233487 2.168936 8 1 0 0.328498 1.233103 2.169101 9 1 0 1.574505 2.505251 0.416860 10 1 0 2.315939 1.134674 -1.528785 11 1 0 2.315742 -1.134448 -1.529009 12 1 0 1.574461 -2.505390 0.416483 13 1 0 3.586732 1.122478 -0.256447 14 1 0 3.586660 -1.122634 -0.256792 15 6 0 -1.471924 1.136797 -0.302138 16 6 0 -0.420451 0.675768 -1.260569 17 6 0 -0.420532 -0.675789 -1.260555 18 6 0 -1.472049 -1.136671 -0.302101 19 8 0 -2.096340 0.000106 0.250760 20 1 0 0.187175 1.383797 -1.824046 21 1 0 0.187000 -1.383905 -1.824024 22 8 0 -1.876540 -2.224683 0.065338 23 8 0 -1.876310 2.224865 0.065251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447729 0.000000 3 C 2.425033 1.344888 0.000000 4 C 2.898285 2.489242 1.483140 0.000000 5 C 2.489245 2.898290 2.545829 1.522203 0.000000 6 C 1.344888 2.425034 2.812726 2.545828 1.483140 7 H 1.101231 2.187159 3.394564 3.998165 3.497244 8 H 2.187158 1.101231 2.141313 3.497241 3.998172 9 H 3.437283 2.135618 1.101781 2.194335 3.527365 10 H 3.739546 3.270934 2.136566 1.124375 2.172160 11 H 3.270897 3.739481 3.308641 2.172161 1.124375 12 H 2.135618 3.437283 3.912478 3.527367 2.194334 13 H 3.628887 3.149389 2.110907 1.126772 2.164978 14 H 3.149445 3.628975 3.281928 2.164977 1.126771 15 C 3.500093 2.993173 3.206518 4.040152 4.447838 16 C 3.312698 3.002913 2.782110 3.065347 3.384237 17 C 3.002844 3.312698 3.397322 3.384399 3.065318 18 C 2.993133 3.500002 4.083686 4.447943 4.040208 19 O 3.336363 3.336299 3.986546 4.762980 4.762979 20 H 3.936523 3.389658 2.713235 2.778980 3.454685 21 H 3.389540 3.936536 3.891879 3.454960 2.779004 22 O 3.469179 4.298441 5.062440 5.365403 4.691945 23 O 4.298596 3.469270 3.621169 4.691822 5.365279 6 7 8 9 10 6 C 0.000000 7 H 2.141313 0.000000 8 H 3.394563 2.466589 0.000000 9 H 3.912477 4.312823 2.498248 0.000000 10 H 3.308707 4.819877 4.199282 2.492737 0.000000 11 H 2.136564 4.199251 4.819798 4.193238 2.269121 12 H 1.101781 2.498246 4.312820 5.010640 4.193318 13 H 3.281858 4.695645 4.063448 2.532679 1.798307 14 H 2.110913 4.063497 4.695750 4.202871 2.885851 15 C 4.083701 3.868592 3.059055 3.416189 3.981529 16 C 3.397226 3.995960 3.554460 3.184434 2.787537 17 C 2.782031 3.554362 3.995929 4.112530 3.292111 18 C 3.206567 3.058986 3.868416 4.802290 4.583952 19 O 3.986630 3.328819 3.328687 4.447296 4.891036 20 H 3.891713 4.776406 3.998488 2.864263 2.163533 21 H 2.713105 3.998297 4.776379 4.698112 3.311010 22 O 3.621250 3.204657 4.609154 5.865625 5.603873 23 O 5.062483 4.609437 3.204834 3.479996 4.615671 11 12 13 14 15 11 H 0.000000 12 H 2.492773 0.000000 13 H 2.885922 4.202796 0.000000 14 H 1.798307 2.532638 2.245112 0.000000 15 C 4.583686 4.802333 5.058882 5.540429 0.000000 16 C 3.291761 4.112413 4.155157 4.505414 1.495571 17 C 2.787405 3.184319 4.505570 4.155092 2.304226 18 C 3.981541 3.416281 5.540497 5.058931 2.273468 19 O 4.890936 4.447443 5.815005 5.815036 1.409843 20 H 3.310498 4.697904 3.752685 4.504994 2.264911 21 H 2.163517 2.864026 4.505267 3.752621 3.379660 22 O 4.615818 3.480159 6.415167 5.582547 3.405628 23 O 5.603565 5.865705 5.582435 6.415100 1.217536 16 17 18 19 20 16 C 0.000000 17 C 1.351557 0.000000 18 C 2.304226 1.495572 0.000000 19 O 2.355682 2.355682 1.409843 0.000000 20 H 1.089963 2.220073 3.379660 3.381399 0.000000 21 H 2.220075 1.089964 2.264910 3.381398 2.767702 22 O 3.505830 2.505399 1.217536 2.243297 4.566161 23 O 2.505399 3.505830 3.405628 2.243297 2.921440 21 22 23 21 H 0.000000 22 O 2.921437 0.000000 23 O 4.566161 4.449548 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2047443 0.7849371 0.6145976 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7154385449 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.803992146741E-01 A.U. after 12 cycles Convg = 0.3025D-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 0.001096735 -0.000036050 0.000292671 2 6 0.001096546 0.000035899 0.000292568 3 6 0.003254858 0.000175560 0.002140321 4 6 0.001758416 0.000012492 0.000839986 5 6 0.001758489 -0.000012507 0.000840085 6 6 0.003255089 -0.000175939 0.002140310 7 1 0.000046268 0.000004840 -0.000010640 8 1 0.000046233 -0.000004851 -0.000010668 9 1 0.000444149 -0.000003924 0.000314838 10 1 -0.000050544 -0.000022237 0.000131826 11 1 -0.000050522 0.000022220 0.000131862 12 1 0.000444183 0.000003874 0.000314835 13 1 0.000160467 0.000003936 -0.000130258 14 1 0.000160457 -0.000003883 -0.000130242 15 6 -0.001684948 0.000003092 -0.000913295 16 6 -0.003449513 -0.000021672 -0.002872120 17 6 -0.003449167 0.000021840 -0.002871635 18 6 -0.001684830 -0.000002918 -0.000913067 19 8 -0.000872349 0.000000095 0.000300786 20 1 -0.000307785 -0.000006509 -0.000269345 21 1 -0.000307695 0.000006516 -0.000269235 22 8 -0.000832478 0.000051794 0.000325057 23 8 -0.000832056 -0.000051668 0.000325362 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449513 RMS 0.001153055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.65816 # 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 0.950650 -0.724108 1.414258 2 6 0 0.950655 0.723829 1.414364 3 6 0 1.639843 1.406893 0.483619 4 6 0 2.553030 0.761077 -0.490235 5 6 0 2.552965 -0.761095 -0.490399 6 6 0 1.639811 -1.407042 0.483398 7 1 0 0.331010 -1.233303 2.168890 8 1 0 0.331000 1.232919 2.169055 9 1 0 1.594678 2.506486 0.431005 10 1 0 2.313519 1.133983 -1.523745 11 1 0 2.313323 -1.133757 -1.523968 12 1 0 1.594636 -2.506627 0.430627 13 1 0 3.595242 1.122970 -0.261928 14 1 0 3.595169 -1.123124 -0.262273 15 6 0 -1.478508 1.136773 -0.305699 16 6 0 -0.433929 0.675609 -1.271838 17 6 0 -0.434008 -0.675628 -1.271821 18 6 0 -1.478633 -1.136646 -0.305661 19 8 0 -2.099018 0.000106 0.251584 20 1 0 0.172865 1.383408 -1.836556 21 1 0 0.172693 -1.383515 -1.836529 22 8 0 -1.879098 -2.224585 0.066237 23 8 0 -1.878868 2.224768 0.066151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447937 0.000000 3 C 2.425333 1.344560 0.000000 4 C 2.898359 2.489274 1.483030 0.000000 5 C 2.489277 2.898365 2.546110 1.522172 0.000000 6 C 1.344560 2.425334 2.813935 2.546109 1.483031 7 H 1.101229 2.187153 3.394675 3.998234 3.497412 8 H 2.187153 1.101228 2.141035 3.497409 3.998239 9 H 3.437774 2.135327 1.101777 2.193985 3.527660 10 H 3.733869 3.264676 2.134908 1.124530 2.171741 11 H 3.264638 3.733802 3.307398 2.171741 1.124531 12 H 2.135327 3.437775 3.914139 3.527661 2.193984 13 H 3.635266 3.156438 2.111880 1.126631 2.165235 14 H 3.156493 3.635354 3.283388 2.165233 1.126630 15 C 3.510262 3.004991 3.228018 4.053208 4.459685 16 C 3.330372 3.022429 2.813705 3.088710 3.405334 17 C 3.022359 3.330370 3.423350 3.405495 3.088679 18 C 3.004951 3.510170 4.100908 4.459790 4.053264 19 O 3.343168 3.343103 4.001496 4.771889 4.771888 20 H 3.951502 3.407123 2.745140 2.804472 3.475041 21 H 3.407001 3.951510 3.914332 3.475311 2.804491 22 O 3.475064 4.303266 5.073932 5.372858 4.700514 23 O 4.303421 3.475154 3.636554 4.700390 5.372733 6 7 8 9 10 6 C 0.000000 7 H 2.141034 0.000000 8 H 3.394675 2.466223 0.000000 9 H 3.914138 4.313134 2.497933 0.000000 10 H 3.307464 4.813517 4.192487 2.494303 0.000000 11 H 2.134905 4.192454 4.813437 4.194012 2.267740 12 H 1.101777 2.497931 4.313132 5.013112 4.194092 13 H 3.283319 4.702777 4.071491 2.529135 1.798643 14 H 2.111885 4.071539 4.702881 4.201983 2.885909 15 C 4.100924 3.874947 3.067241 3.444317 3.982852 16 C 3.423256 4.008452 3.568676 3.219787 2.796791 17 C 2.813625 3.568578 4.008418 4.140173 3.299556 18 C 3.228067 3.067174 3.874768 4.822896 4.584747 19 O 4.001580 3.332026 3.331892 4.467384 4.889576 20 H 3.914170 4.787044 4.011555 2.902532 2.177720 21 H 2.745005 4.011361 4.787013 4.721849 3.319453 22 O 3.636636 3.207549 4.610934 5.880749 5.602327 23 O 5.073976 4.611217 3.207722 3.503998 4.614509 11 12 13 14 15 11 H 0.000000 12 H 2.494338 0.000000 13 H 2.885980 4.201908 0.000000 14 H 1.798643 2.529095 2.246094 0.000000 15 C 4.584481 4.822940 5.073957 5.554387 0.000000 16 C 3.299207 4.140058 4.177831 4.526399 1.495741 17 C 2.796657 3.219671 4.526555 4.177764 2.304163 18 C 3.982864 3.444408 5.554456 5.074005 2.273420 19 O 4.889477 4.467532 5.826587 5.826616 1.409826 20 H 3.318945 4.721644 3.776234 4.524736 2.265256 21 H 2.177698 2.902292 4.525006 3.776165 3.379610 22 O 4.614656 3.504163 6.425124 5.593633 3.405516 23 O 5.602020 5.880830 5.593520 6.425054 1.217494 16 17 18 19 20 16 C 0.000000 17 C 1.351237 0.000000 18 C 2.304164 1.495742 0.000000 19 O 2.355767 2.355767 1.409825 0.000000 20 H 1.089994 2.219651 3.379609 3.381613 0.000000 21 H 2.219653 1.089994 2.265255 3.381612 2.766923 22 O 3.505721 2.505584 1.217494 2.243205 4.566048 23 O 2.505584 3.505721 3.405516 2.243205 2.921949 21 22 23 21 H 0.000000 22 O 2.921946 0.000000 23 O 4.566048 4.449353 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2021665 0.7794474 0.6118453 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1597253920 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.811317379111E-01 A.U. after 12 cycles Convg = 0.2919D-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=3.02D-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 0.001173225 -0.000027811 0.000376984 2 6 0.001173094 0.000027652 0.000376928 3 6 0.002999000 0.000138415 0.001955818 4 6 0.001667896 0.000011846 0.000801371 5 6 0.001667965 -0.000011850 0.000801460 6 6 0.002999180 -0.000138753 0.001955778 7 1 0.000061673 0.000004143 0.000003458 8 1 0.000061649 -0.000004156 0.000003441 9 1 0.000398996 -0.000006263 0.000282115 10 1 -0.000036001 -0.000019849 0.000124161 11 1 -0.000035978 0.000019833 0.000124191 12 1 0.000399022 0.000006217 0.000282107 13 1 0.000149402 0.000003796 -0.000111068 14 1 0.000149395 -0.000003748 -0.000111050 15 6 -0.001590296 0.000003986 -0.000859334 16 6 -0.003254196 -0.000015486 -0.002673866 17 6 -0.003253893 0.000015646 -0.002673446 18 6 -0.001590188 -0.000003831 -0.000859125 19 8 -0.000862202 0.000000086 0.000218804 20 1 -0.000302631 -0.000006542 -0.000263136 21 1 -0.000302551 0.000006550 -0.000263043 22 8 -0.000836473 0.000055681 0.000253614 23 8 -0.000836090 -0.000055563 0.000253839 ------------------------------------------------------------------- Cartesian Forces: Max 0.003254196 RMS 0.001082199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.91697 # 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 0.955784 -0.724192 1.416115 2 6 0 0.955789 0.723913 1.416220 3 6 0 1.652259 1.407396 0.491637 4 6 0 2.559960 0.761064 -0.486843 5 6 0 2.559896 -0.761082 -0.487007 6 6 0 1.652227 -1.407546 0.491416 7 1 0 0.334440 -1.233134 2.169509 8 1 0 0.334429 1.232749 2.169672 9 1 0 1.614003 2.507493 0.444530 10 1 0 2.311621 1.133334 -1.518659 11 1 0 2.311426 -1.133109 -1.518880 12 1 0 1.613962 -2.507637 0.444152 13 1 0 3.603651 1.123450 -0.266897 14 1 0 3.603577 -1.123601 -0.267241 15 6 0 -1.485138 1.136753 -0.309278 16 6 0 -0.447487 0.675469 -1.283037 17 6 0 -0.447566 -0.675488 -1.283019 18 6 0 -1.485263 -1.136626 -0.309239 19 8 0 -2.101822 0.000107 0.252228 20 1 0 0.157924 1.383022 -1.849605 21 1 0 0.157756 -1.383128 -1.849573 22 8 0 -1.881820 -2.224470 0.066970 23 8 0 -1.881588 2.224653 0.066885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448105 0.000000 3 C 2.425573 1.344274 0.000000 4 C 2.898381 2.489256 1.482932 0.000000 5 C 2.489258 2.898386 2.546340 1.522147 0.000000 6 C 1.344274 2.425574 2.814942 2.546339 1.482933 7 H 1.101223 2.187133 3.394745 3.998246 3.497508 8 H 2.187133 1.101223 2.140790 3.497506 3.998251 9 H 3.438171 2.135084 1.101770 2.193696 3.527897 10 H 3.728485 3.258746 2.133345 1.124679 2.171350 11 H 3.258707 3.728417 3.306183 2.171351 1.124679 12 H 2.135084 3.438171 3.915508 3.527899 2.193696 13 H 3.641086 3.162860 2.112801 1.126495 2.165487 14 H 3.162914 3.641172 3.284735 2.165485 1.126494 15 C 3.521108 3.017599 3.249304 4.066386 4.471652 16 C 3.348678 3.042617 2.845017 3.112232 3.426616 17 C 3.042546 3.348674 3.449213 3.426775 3.112199 18 C 3.017558 3.521015 4.117948 4.471756 4.066441 19 O 3.350850 3.350784 4.016330 4.780951 4.780950 20 H 3.967601 3.425876 2.777598 2.830853 3.496187 21 H 3.425751 3.967605 3.937237 3.496453 2.830866 22 O 3.481814 4.308766 5.085323 5.380477 4.709271 23 O 4.308920 3.481901 3.651904 4.709146 5.380352 6 7 8 9 10 6 C 0.000000 7 H 2.140789 0.000000 8 H 3.394745 2.465882 0.000000 9 H 3.915507 4.313366 2.497679 0.000000 10 H 3.306248 4.807494 4.186044 2.495816 0.000000 11 H 2.133342 4.186011 4.807413 4.194683 2.266443 12 H 1.101770 2.497677 4.313364 5.015130 4.194762 13 H 3.284666 4.709278 4.078802 2.525946 1.798985 14 H 2.112806 4.078849 4.709380 4.201175 2.885993 15 C 4.117965 3.882217 3.076562 3.471575 3.984721 16 C 3.449122 4.021722 3.583735 3.254312 2.806749 17 C 2.844936 3.583636 4.021686 4.167236 3.307639 18 C 3.249353 3.076495 3.882037 4.842853 4.586038 19 O 4.016414 3.336498 3.336363 4.486794 4.888632 20 H 3.937079 4.798823 4.025957 2.940691 2.193235 21 H 2.777458 4.025759 4.798788 4.745577 3.328847 22 O 3.651988 3.211732 4.613619 5.895321 5.601252 23 O 5.085367 4.613903 3.211903 3.527290 4.613885 11 12 13 14 15 11 H 0.000000 12 H 2.495852 0.000000 13 H 2.886064 4.201100 0.000000 14 H 1.798985 2.525906 2.247051 0.000000 15 C 4.585773 4.842898 5.088983 5.568303 0.000000 16 C 3.307292 4.167123 4.200589 4.547485 1.495898 17 C 2.806614 3.254195 4.547640 4.200520 2.304115 18 C 3.984732 3.471666 5.568373 5.089030 2.273379 19 O 4.888533 4.486943 5.838134 5.838163 1.409806 20 H 3.328342 4.745376 3.800708 4.545279 2.265593 21 H 2.193208 2.940447 4.545546 3.800633 3.379559 22 O 4.614033 3.527456 6.435093 5.604748 3.405399 23 O 5.600945 5.895402 5.604632 6.435020 1.217455 16 17 18 19 20 16 C 0.000000 17 C 1.350957 0.000000 18 C 2.304116 1.495898 0.000000 19 O 2.355838 2.355838 1.409805 0.000000 20 H 1.090024 2.219256 3.379558 3.381805 0.000000 21 H 2.219258 1.090025 2.265592 3.381804 2.766150 22 O 3.505635 2.505774 1.217455 2.243092 4.565941 23 O 2.505774 3.505635 3.405398 2.243092 2.922479 21 22 23 21 H 0.000000 22 O 2.922476 0.000000 23 O 4.565942 4.449123 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1995717 0.7739010 0.6090587 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.5980800020 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.818196787783E-01 A.U. after 12 cycles Convg = 0.2994D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.72D-03 Max=4.34D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.17D-04 Max=8.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.83D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.85D-05 Max=3.05D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.26D-06 Max=6.55D-05 LinEq1: Iter= 7 NonCon= 50 RMS=9.14D-07 Max=7.47D-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 0.001237609 -0.000020943 0.000457776 2 6 0.001237520 0.000020774 0.000457754 3 6 0.002770869 0.000108652 0.001794411 4 6 0.001577930 0.000011057 0.000762762 5 6 0.001577995 -0.000011055 0.000762842 6 6 0.002771011 -0.000108957 0.001794353 7 1 0.000075120 0.000003527 0.000016632 8 1 0.000075105 -0.000003542 0.000016624 9 1 0.000359227 -0.000007435 0.000253204 10 1 -0.000024174 -0.000017675 0.000116699 11 1 -0.000024152 0.000017661 0.000116725 12 1 0.000359247 0.000007394 0.000253193 13 1 0.000139262 0.000003585 -0.000094919 14 1 0.000139256 -0.000003541 -0.000094902 15 6 -0.001505426 0.000004304 -0.000814283 16 6 -0.003079524 -0.000010613 -0.002501280 17 6 -0.003079264 0.000010767 -0.002500923 18 6 -0.001505330 -0.000004163 -0.000814097 19 8 -0.000843858 0.000000080 0.000154900 20 1 -0.000296593 -0.000006559 -0.000255434 21 1 -0.000296522 0.000006567 -0.000255357 22 8 -0.000832823 0.000056579 0.000186581 23 8 -0.000832485 -0.000056465 0.000186736 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079524 RMS 0.001019880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.17579 # 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 0.961507 -0.724260 1.418425 2 6 0 0.961512 0.723980 1.418531 3 6 0 1.664433 1.407810 0.499465 4 6 0 2.566910 0.761053 -0.483423 5 6 0 2.566846 -0.761071 -0.483587 6 6 0 1.664402 -1.407962 0.499243 7 1 0 0.338785 -1.232977 2.170822 8 1 0 0.338774 1.232591 2.170985 9 1 0 1.632480 2.508305 0.457433 10 1 0 2.310198 1.132729 -1.513556 11 1 0 2.310003 -1.132505 -1.513776 12 1 0 1.632439 -2.508450 0.457054 13 1 0 3.611935 1.123910 -0.271393 14 1 0 3.611861 -1.124060 -0.271737 15 6 0 -1.491808 1.136736 -0.312882 16 6 0 -0.461112 0.675347 -1.294171 17 6 0 -0.461189 -0.675365 -1.294151 18 6 0 -1.491932 -1.136608 -0.312842 19 8 0 -2.104720 0.000107 0.252718 20 1 0 0.142439 1.382650 -1.863088 21 1 0 0.142274 -1.382756 -1.863052 22 8 0 -1.884683 -2.224346 0.067526 23 8 0 -1.884450 2.224529 0.067441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448241 0.000000 3 C 2.425762 1.344026 0.000000 4 C 2.898363 2.489198 1.482845 0.000000 5 C 2.489201 2.898367 2.546525 1.522125 0.000000 6 C 1.344026 2.425762 2.815772 2.546524 1.482845 7 H 1.101215 2.187101 3.394781 3.998214 3.497548 8 H 2.187101 1.101215 2.140574 3.497546 3.998219 9 H 3.438486 2.134882 1.101760 2.193458 3.528084 10 H 3.723425 3.253178 2.131885 1.124819 2.170987 11 H 3.253138 3.723357 3.305011 2.170988 1.124820 12 H 2.134881 3.438486 3.916621 3.528085 2.193457 13 H 3.646366 3.168679 2.113666 1.126365 2.165731 14 H 3.168732 3.646451 3.285969 2.165730 1.126364 15 C 3.532632 3.030995 3.270359 4.079634 4.483691 16 C 3.367629 3.063490 2.876034 3.135853 3.448025 17 C 3.063417 3.367623 3.474902 3.448183 3.135818 18 C 3.030954 3.532538 4.134797 4.483795 4.079689 19 O 3.359365 3.359299 4.031008 4.790102 4.790101 20 H 3.984755 3.445831 2.810473 2.857957 3.517999 21 H 3.445701 3.984755 3.960519 3.518260 2.857965 22 O 3.489410 4.314935 5.096602 5.388213 4.718158 23 O 4.315089 3.489497 3.667185 4.718031 5.388087 6 7 8 9 10 6 C 0.000000 7 H 2.140573 0.000000 8 H 3.394780 2.465568 0.000000 9 H 3.916620 4.313529 2.497475 0.000000 10 H 3.305076 4.801841 4.179992 2.497260 0.000000 11 H 2.131882 4.179958 4.801759 4.195259 2.265234 12 H 1.101760 2.497473 4.313528 5.016755 4.195337 13 H 3.285901 4.715171 4.085414 2.523089 1.799324 14 H 2.113671 4.085459 4.715272 4.200442 2.886095 15 C 4.134815 3.890424 3.087040 3.497965 3.987089 16 C 3.474812 4.035803 3.599673 3.288005 2.817354 17 C 2.875951 3.599573 4.035766 4.193715 3.316312 18 C 3.270407 3.086973 3.890242 4.862166 4.587788 19 O 4.031093 3.342205 3.342070 4.505511 4.888154 20 H 3.960366 4.811703 4.041635 2.978614 2.209934 21 H 2.810329 4.041434 4.811664 4.769247 3.339117 22 O 3.667270 3.217216 4.617219 5.909352 5.600607 23 O 5.096645 4.617503 3.217385 3.549848 4.613745 11 12 13 14 15 11 H 0.000000 12 H 2.497296 0.000000 13 H 2.886165 4.200367 0.000000 14 H 1.799324 2.523050 2.247970 0.000000 15 C 4.587523 4.862212 5.103928 5.582144 0.000000 16 C 3.315966 4.193603 4.223386 4.568626 1.496042 17 C 2.817218 3.287887 4.568781 4.223315 2.304078 18 C 3.987100 3.498055 5.582215 5.103974 2.273344 19 O 4.888056 4.505660 5.849596 5.849624 1.409783 20 H 3.338616 4.769048 3.825943 4.566496 2.265916 21 H 2.209902 2.978367 4.566760 3.825865 3.379511 22 O 4.613895 3.550014 6.445036 5.615846 3.405280 23 O 5.600300 5.909433 5.615729 6.444961 1.217418 16 17 18 19 20 16 C 0.000000 17 C 1.350712 0.000000 18 C 2.304078 1.496043 0.000000 19 O 2.355899 2.355899 1.409783 0.000000 20 H 1.090054 2.218892 3.379511 3.381979 0.000000 21 H 2.218894 1.090054 2.265915 3.381978 2.765406 22 O 3.505565 2.505961 1.217418 2.242967 4.565842 23 O 2.505961 3.505565 3.405279 2.242967 2.923009 21 22 23 21 H 0.000000 22 O 2.923006 0.000000 23 O 4.565843 4.448875 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1969508 0.7683151 0.6062462 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0315078506 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.824682684481E-01 A.U. after 12 cycles Convg = 0.2609D-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=7.27D-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 0.001290819 -0.000015235 0.000533370 2 6 0.001290759 0.000015058 0.000533371 3 6 0.002566171 0.000084891 0.001652047 4 6 0.001489488 0.000010202 0.000724523 5 6 0.001489546 -0.000010198 0.000724592 6 6 0.002566286 -0.000085169 0.001651979 7 1 0.000086810 0.000002990 0.000028788 8 1 0.000086800 -0.000003006 0.000028785 9 1 0.000324047 -0.000007785 0.000227547 10 1 -0.000014558 -0.000015686 0.000109488 11 1 -0.000014537 0.000015674 0.000109510 12 1 0.000324064 0.000007748 0.000227535 13 1 0.000129918 0.000003315 -0.000081254 14 1 0.000129913 -0.000003276 -0.000081237 15 6 -0.001428443 0.000004244 -0.000775967 16 6 -0.002921488 -0.000006786 -0.002348951 17 6 -0.002921268 0.000006938 -0.002348650 18 6 -0.001428358 -0.000004113 -0.000775805 19 8 -0.000819130 0.000000073 0.000105061 20 1 -0.000289747 -0.000006565 -0.000246651 21 1 -0.000289686 0.000006575 -0.000246589 22 8 -0.000823848 0.000055447 0.000124204 23 8 -0.000823557 -0.000055334 0.000124303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921488 RMS 0.000964503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.43460 # 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 0.967799 -0.724314 1.421202 2 6 0 0.967803 0.724034 1.421307 3 6 0 1.676355 1.408148 0.507105 4 6 0 2.573844 0.761044 -0.479994 5 6 0 2.573780 -0.761062 -0.480158 6 6 0 1.676324 -1.408301 0.506884 7 1 0 0.344028 -1.232833 2.172848 8 1 0 0.344016 1.232446 2.173011 9 1 0 1.650117 2.508949 0.469717 10 1 0 2.309204 1.132169 -1.508463 11 1 0 2.309010 -1.131945 -1.508681 12 1 0 1.650077 -2.509096 0.469337 13 1 0 3.620074 1.124347 -0.275455 14 1 0 3.620000 -1.124495 -0.275798 15 6 0 -1.498509 1.136720 -0.316519 16 6 0 -0.474788 0.675240 -1.305241 17 6 0 -0.474864 -0.675257 -1.305220 18 6 0 -1.498633 -1.136592 -0.316479 19 8 0 -2.107685 0.000107 0.253076 20 1 0 0.126495 1.382301 -1.876908 21 1 0 0.126333 -1.382406 -1.876869 22 8 0 -1.887668 -2.224217 0.067896 23 8 0 -1.887434 2.224401 0.067811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448348 0.000000 3 C 2.425906 1.343809 0.000000 4 C 2.898313 2.489113 1.482766 0.000000 5 C 2.489115 2.898317 2.546671 1.522106 0.000000 6 C 1.343809 2.425907 2.816449 2.546670 1.482767 7 H 1.101205 2.187061 3.394786 3.998149 3.497542 8 H 2.187061 1.101205 2.140383 3.497541 3.998153 9 H 3.438731 2.134713 1.101748 2.193261 3.528227 10 H 3.718714 3.247996 2.130534 1.124951 2.170653 11 H 3.247956 3.718645 3.303894 2.170654 1.124952 12 H 2.134713 3.438732 3.917514 3.528228 2.193260 13 H 3.651131 3.173924 2.114471 1.126243 2.165964 14 H 3.173976 3.651215 3.287092 2.165963 1.126243 15 C 3.544827 3.045167 3.291169 4.092910 4.495764 16 C 3.387225 3.085046 2.906746 3.159517 3.469509 17 C 3.084972 3.387218 3.500406 3.469665 3.159481 18 C 3.045126 3.544733 4.151450 4.495867 4.092965 19 O 3.368665 3.368599 4.045500 4.799284 4.799284 20 H 4.002893 3.466892 2.843635 2.885628 3.540356 21 H 3.466759 4.002889 3.984105 3.540614 2.885631 22 O 3.497833 4.321761 5.107764 5.396023 4.727125 23 O 4.321915 3.497918 3.682370 4.726998 5.395896 6 7 8 9 10 6 C 0.000000 7 H 2.140383 0.000000 8 H 3.394786 2.465279 0.000000 9 H 3.917514 4.313636 2.497313 0.000000 10 H 3.303959 4.796582 4.174358 2.498622 0.000000 11 H 2.130531 4.174325 4.796499 4.195748 2.264114 12 H 1.101748 2.497311 4.313635 5.018045 4.195826 13 H 3.287024 4.720483 4.091360 2.520542 1.799653 14 H 2.114476 4.091405 4.720583 4.199779 2.886206 15 C 4.151469 3.899573 3.098681 3.523496 3.989916 16 C 3.500317 4.050716 3.616511 3.320871 2.828550 17 C 2.906662 3.616411 4.050677 4.219610 3.325527 18 C 3.291216 3.098614 3.899392 4.880850 4.589959 19 O 4.045585 3.349113 3.348977 4.523527 4.888097 20 H 3.983955 4.825637 4.058524 3.016191 2.227675 21 H 2.843487 4.058321 4.825595 4.792810 3.350185 22 O 3.682455 3.223994 4.621737 5.922858 5.600355 23 O 5.107806 4.622020 3.224161 3.571661 4.614042 11 12 13 14 15 11 H 0.000000 12 H 2.498658 0.000000 13 H 2.886276 4.199704 0.000000 14 H 1.799653 2.520504 2.248842 0.000000 15 C 4.589694 4.880896 5.118763 5.595881 0.000000 16 C 3.325182 4.219499 4.246181 4.589780 1.496175 17 C 2.828412 3.320751 4.589936 4.246108 2.304049 18 C 3.989927 3.523585 5.595953 5.118809 2.273312 19 O 4.887998 4.523676 5.860929 5.860956 1.409760 20 H 3.349686 4.792613 3.851791 4.588263 2.266222 21 H 2.227639 3.015942 4.588526 3.851708 3.379468 22 O 4.614192 3.571828 6.454921 5.626893 3.405161 23 O 5.600048 5.922939 5.626775 6.454843 1.217383 16 17 18 19 20 16 C 0.000000 17 C 1.350497 0.000000 18 C 2.304049 1.496175 0.000000 19 O 2.355952 2.355951 1.409759 0.000000 20 H 1.090083 2.218559 3.379467 3.382137 0.000000 21 H 2.218561 1.090083 2.266221 3.382136 2.764707 22 O 3.505508 2.506141 1.217383 2.242837 4.565752 23 O 2.506141 3.505508 3.405160 2.242837 2.923521 21 22 23 21 H 0.000000 22 O 2.923518 0.000000 23 O 4.565753 4.448619 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1942984 0.7627052 0.6034156 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4610196933 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.830817724096E-01 A.U. after 12 cycles Convg = 0.2722D-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=7.86D-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 0.001333745 -0.000010537 0.000602517 2 6 0.001333705 0.000010352 0.000602532 3 6 0.002381514 0.000066003 0.001525572 4 6 0.001403341 0.000009335 0.000686921 5 6 0.001403390 -0.000009332 0.000686980 6 6 0.002381609 -0.000066259 0.001525501 7 1 0.000096908 0.000002530 0.000039827 8 1 0.000096903 -0.000002547 0.000039827 9 1 0.000292816 -0.000007575 0.000204696 10 1 -0.000006760 -0.000013865 0.000102561 11 1 -0.000006742 0.000013854 0.000102580 12 1 0.000292830 0.000007542 0.000204683 13 1 0.000121274 0.000002999 -0.000069644 14 1 0.000121269 -0.000002965 -0.000069629 15 6 -0.001357896 0.000003954 -0.000742671 16 6 -0.002776824 -0.000003808 -0.002212540 17 6 -0.002776642 0.000003960 -0.002212293 18 6 -0.001357823 -0.000003831 -0.000742530 19 8 -0.000789794 0.000000069 0.000066021 20 1 -0.000282192 -0.000006557 -0.000237130 21 1 -0.000282141 0.000006567 -0.000237080 22 8 -0.000811367 0.000053014 0.000066622 23 8 -0.000811122 -0.000052903 0.000066676 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776824 RMS 0.000914797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.69342 # 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 0.974636 -0.724357 1.424447 2 6 0 0.974640 0.724075 1.424552 3 6 0 1.688021 1.408420 0.514566 4 6 0 2.580730 0.761035 -0.476571 5 6 0 2.580666 -0.761053 -0.476735 6 6 0 1.687991 -1.408574 0.514343 7 1 0 0.350142 -1.232701 2.175593 8 1 0 0.350130 1.232314 2.175756 9 1 0 1.666933 2.509453 0.481390 10 1 0 2.308598 1.131654 -1.503400 11 1 0 2.308405 -1.131431 -1.503617 12 1 0 1.666894 -2.509602 0.481009 13 1 0 3.628054 1.124757 -0.279118 14 1 0 3.627979 -1.124902 -0.279461 15 6 0 -1.505234 1.136705 -0.320194 16 6 0 -0.488500 0.675146 -1.316245 17 6 0 -0.488575 -0.675162 -1.316223 18 6 0 -1.505357 -1.136576 -0.320153 19 8 0 -2.110692 0.000107 0.253322 20 1 0 0.110171 1.381979 -1.890976 21 1 0 0.110012 -1.382084 -1.890934 22 8 0 -1.890762 -2.224090 0.068075 23 8 0 -1.890527 2.224274 0.067990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448432 0.000000 3 C 2.426013 1.343621 0.000000 4 C 2.898240 2.489008 1.482696 0.000000 5 C 2.489010 2.898244 2.546783 1.522088 0.000000 6 C 1.343621 2.426014 2.816994 2.546782 1.482696 7 H 1.101193 2.187015 3.394769 3.998060 3.497503 8 H 2.187015 1.101193 2.140215 3.497502 3.998063 9 H 3.438918 2.134572 1.101735 2.193098 3.528331 10 H 3.714367 3.243219 2.129296 1.125074 2.170347 11 H 3.243179 3.714297 3.302844 2.170348 1.125075 12 H 2.134572 3.438918 3.918223 3.528332 2.193097 13 H 3.655404 3.178623 2.115213 1.126130 2.166184 14 H 3.178674 3.655487 3.288105 2.166182 1.126129 15 C 3.557678 3.060094 3.311726 4.106175 4.507834 16 C 3.407457 3.107272 2.937142 3.183174 3.491021 17 C 3.107197 3.407449 3.525716 3.491176 3.183137 18 C 3.060052 3.557584 4.167904 4.507937 4.106230 19 O 3.378702 3.378636 4.059780 4.808450 4.808450 20 H 4.021938 3.488964 2.876967 2.913721 3.563146 21 H 3.488829 4.021931 4.007923 3.563400 2.913721 22 O 3.507057 4.329230 5.118805 5.403873 4.736134 23 O 4.329383 3.507141 3.697439 4.736006 5.403746 6 7 8 9 10 6 C 0.000000 7 H 2.140215 0.000000 8 H 3.394769 2.465015 0.000000 9 H 3.918222 4.313697 2.497185 0.000000 10 H 3.302908 4.791734 4.169163 2.499891 0.000000 11 H 2.129292 4.169129 4.791651 4.196161 2.263085 12 H 1.101734 2.497184 4.313696 5.019055 4.196238 13 H 3.288038 4.725243 4.096677 2.518283 1.799966 14 H 2.115218 4.096721 4.725342 4.199182 2.886320 15 C 4.167923 3.909662 3.111475 3.548184 3.993158 16 C 3.525628 4.066464 3.634254 3.352919 2.840279 17 C 2.937057 3.634153 4.066424 4.244926 3.335236 18 C 3.311772 3.111408 3.909479 4.898920 4.592515 19 O 4.059865 3.357178 3.357041 4.540846 4.888414 20 H 4.007776 4.840571 4.076554 3.053330 2.246321 21 H 2.876817 4.076348 4.840526 4.816220 3.361970 22 O 3.697525 3.232047 4.627163 5.935861 5.600462 23 O 5.118848 4.627447 3.232213 3.592735 4.614730 11 12 13 14 15 11 H 0.000000 12 H 2.499926 0.000000 13 H 2.886390 4.199108 0.000000 14 H 1.799966 2.518246 2.249659 0.000000 15 C 4.592251 4.898967 5.133466 5.609492 0.000000 16 C 3.334892 4.244816 4.268934 4.610910 1.496296 17 C 2.840140 3.352798 4.611066 4.268859 2.304025 18 C 3.993169 3.548272 5.609565 5.133511 2.273282 19 O 4.888316 4.540996 5.872098 5.872125 1.409736 20 H 3.361474 4.816026 3.878111 4.610467 2.266506 21 H 2.246280 3.053079 4.610728 3.878025 3.379429 22 O 4.614881 3.592902 6.464723 5.637863 3.405045 23 O 5.600155 5.935942 5.637744 6.464643 1.217351 16 17 18 19 20 16 C 0.000000 17 C 1.350308 0.000000 18 C 2.304026 1.496297 0.000000 19 O 2.355998 2.355997 1.409735 0.000000 20 H 1.090109 2.218258 3.379429 3.382280 0.000000 21 H 2.218260 1.090109 2.266505 3.382279 2.764063 22 O 3.505459 2.506309 1.217351 2.242708 4.565671 23 O 2.506309 3.505459 3.405044 2.242708 2.924005 21 22 23 21 H 0.000000 22 O 2.924002 0.000000 23 O 4.565671 4.448364 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1916116 0.7570849 0.6005729 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8876057381 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.836636903500E-01 A.U. after 11 cycles Convg = 0.9858D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.55D-03 Max=3.96D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.86D-04 Max=8.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.04D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.08D-06 Max=6.12D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.79D-07 Max=8.68D-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 0.001367210 -0.000006737 0.000664322 2 6 0.001367182 0.000006546 0.000664344 3 6 0.002214264 0.000051055 0.001412546 4 6 0.001320068 0.000008491 0.000650150 5 6 0.001320110 -0.000008493 0.000650197 6 6 0.002214345 -0.000051292 0.001412478 7 1 0.000105548 0.000002141 0.000049703 8 1 0.000105544 -0.000002160 0.000049706 9 1 0.000265024 -0.000007009 0.000184308 10 1 -0.000000479 -0.000012201 0.000095952 11 1 -0.000000465 0.000012192 0.000095968 12 1 0.000265036 0.000006979 0.000184296 13 1 0.000113253 0.000002654 -0.000059769 14 1 0.000113248 -0.000002623 -0.000059756 15 6 -0.001292696 0.000003496 -0.000713087 16 6 -0.002642962 -0.000001497 -0.002088654 17 6 -0.002642820 0.000001651 -0.002088465 18 6 -0.001292645 -0.000003378 -0.000712975 19 8 -0.000757448 0.000000064 0.000035196 20 1 -0.000274034 -0.000006524 -0.000227151 21 1 -0.000273993 0.000006535 -0.000227114 22 8 -0.000796744 0.000049778 0.000013896 23 8 -0.000796550 -0.000049668 0.000013909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642962 RMS 0.000869758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.95224 # 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 0.981992 -0.724389 1.428157 2 6 0 0.981996 0.724107 1.428262 3 6 0 1.699430 1.408636 0.521851 4 6 0 2.587542 0.761027 -0.473168 5 6 0 2.587479 -0.761045 -0.473331 6 6 0 1.699400 -1.408792 0.521628 7 1 0 0.357095 -1.232581 2.179051 8 1 0 0.357083 1.232192 2.179214 9 1 0 1.682954 2.509841 0.492467 10 1 0 2.308338 1.131185 -1.498387 11 1 0 2.308146 -1.130962 -1.498603 12 1 0 1.682916 -2.509992 0.492085 13 1 0 3.635862 1.125135 -0.282421 14 1 0 3.635787 -1.125279 -0.282763 15 6 0 -1.511975 1.136691 -0.323908 16 6 0 -0.502232 0.675062 -1.327179 17 6 0 -0.502307 -0.675078 -1.327156 18 6 0 -1.512098 -1.136561 -0.323866 19 8 0 -2.113721 0.000108 0.253471 20 1 0 0.093543 1.381687 -1.905212 21 1 0 0.093386 -1.381791 -1.905167 22 8 0 -1.893953 -2.223966 0.068061 23 8 0 -1.893717 2.224151 0.067976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448496 0.000000 3 C 2.426089 1.343456 0.000000 4 C 2.898152 2.488891 1.482633 0.000000 5 C 2.488892 2.898156 2.546867 1.522073 0.000000 6 C 1.343456 2.426090 2.817428 2.546866 1.482633 7 H 1.101180 2.186964 3.394732 3.997953 3.497440 8 H 2.186964 1.101180 2.140066 3.497438 3.997957 9 H 3.439056 2.134455 1.101720 2.192961 3.528403 10 H 3.710392 3.238853 2.128170 1.125187 2.170068 11 H 3.238812 3.710322 3.301867 2.170069 1.125188 12 H 2.134455 3.439056 3.918776 3.528403 2.192961 13 H 3.659214 3.182808 2.115891 1.126026 2.166387 14 H 3.182858 3.659295 3.289013 2.166385 1.126025 15 C 3.571166 3.075747 3.332025 4.119398 4.519873 16 C 3.428303 3.130143 2.967214 3.206779 3.512517 17 C 3.130068 3.428294 3.550822 3.512672 3.206740 18 C 3.075704 3.571071 4.184159 4.519976 4.119452 19 O 3.389428 3.389362 4.073832 4.817559 4.817559 20 H 4.041812 3.511953 2.910367 2.942108 3.586266 21 H 3.511815 4.041804 4.031907 3.586517 2.942104 22 O 3.517051 4.337322 5.129730 5.411738 4.745152 23 O 4.337474 3.517134 3.712381 4.745023 5.411610 6 7 8 9 10 6 C 0.000000 7 H 2.140066 0.000000 8 H 3.394732 2.464774 0.000000 9 H 3.918775 4.313721 2.497085 0.000000 10 H 3.301931 4.787305 4.164415 2.501059 0.000000 11 H 2.128166 4.164380 4.787221 4.196506 2.262147 12 H 1.101720 2.497084 4.313720 5.019833 4.196582 13 H 3.288946 4.729480 4.101403 2.516289 1.800259 14 H 2.115896 4.101446 4.729578 4.198647 2.886433 15 C 4.184178 3.920673 3.125399 3.572055 3.996777 16 C 3.550736 4.083037 3.652891 3.384163 2.852484 17 C 2.967129 3.652789 4.082997 4.269672 3.345390 18 C 3.332071 3.125331 3.920490 4.916402 4.595422 19 O 4.073917 3.366350 3.366213 4.557480 4.889064 20 H 4.031762 4.856445 4.095649 3.089955 2.265740 21 H 2.910214 4.095441 4.856399 4.839439 3.374393 22 O 3.712468 3.241348 4.633482 5.948387 5.600897 23 O 5.129772 4.633766 3.241513 3.613085 4.615770 11 12 13 14 15 11 H 0.000000 12 H 2.501095 0.000000 13 H 2.886504 4.198572 0.000000 14 H 1.800258 2.516252 2.250415 0.000000 15 C 4.595159 4.916449 5.148018 5.622958 0.000000 16 C 3.345047 4.269563 4.291610 4.631980 1.496407 17 C 2.852345 3.384042 4.632136 4.291534 2.304006 18 C 3.996787 3.572143 5.623032 5.148062 2.273252 19 O 4.888966 4.557630 5.883076 5.883102 1.409712 20 H 3.373900 4.839246 3.904779 4.633003 2.266767 21 H 2.265695 3.089702 4.633263 3.904690 3.379396 22 O 4.615921 3.613253 6.474424 5.648735 3.404932 23 O 5.600589 5.948468 5.648616 6.474343 1.217320 16 17 18 19 20 16 C 0.000000 17 C 1.350141 0.000000 18 C 2.304007 1.496408 0.000000 19 O 2.356038 2.356038 1.409711 0.000000 20 H 1.090132 2.217988 3.379395 3.382409 0.000000 21 H 2.217989 1.090133 2.266766 3.382408 2.763478 22 O 3.505417 2.506464 1.217320 2.242583 4.565597 23 O 2.506464 3.505416 3.404932 2.242583 2.924452 21 22 23 21 H 0.000000 22 O 2.924449 0.000000 23 O 4.565598 4.448117 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888907 0.7514663 0.5977233 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3122136331 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.842169173870E-01 A.U. after 11 cycles Convg = 0.9078D-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=8.73D-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 0.001391959 -0.000003741 0.000718205 2 6 0.001391934 0.000003546 0.000718230 3 6 0.002062373 0.000039271 0.001311131 4 6 0.001240127 0.000007699 0.000614370 5 6 0.001240156 -0.000007704 0.000614407 6 6 0.002062447 -0.000039495 0.001311071 7 1 0.000112826 0.000001823 0.000058366 8 1 0.000112824 -0.000001843 0.000058370 9 1 0.000240258 -0.000006242 0.000166106 10 1 0.000004511 -0.000010688 0.000089689 11 1 0.000004522 0.000010680 0.000089704 12 1 0.000240269 0.000006214 0.000166095 13 1 0.000105799 0.000002291 -0.000051388 14 1 0.000105794 -0.000002265 -0.000051380 15 6 -0.001232004 0.000002953 -0.000686187 16 6 -0.002517932 0.000000271 -0.001974740 17 6 -0.002517821 -0.000000117 -0.001974586 18 6 -0.001231956 -0.000002839 -0.000686091 19 8 -0.000723495 0.000000061 0.000010544 20 1 -0.000265400 -0.000006462 -0.000216940 21 1 -0.000265367 0.000006474 -0.000216911 22 8 -0.000780991 0.000046116 -0.000034029 23 8 -0.000780835 -0.000046005 -0.000034036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517932 RMS 0.000828591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.21106 # 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 0.989840 -0.724414 1.432320 2 6 0 0.989843 0.724130 1.432425 3 6 0 1.710588 1.408806 0.528967 4 6 0 2.594261 0.761020 -0.469795 5 6 0 2.594198 -0.761038 -0.469958 6 6 0 1.710558 -1.408963 0.528745 7 1 0 0.364851 -1.232472 2.183206 8 1 0 0.364838 1.232082 2.183370 9 1 0 1.698213 2.510134 0.502970 10 1 0 2.308383 1.130761 -1.493438 11 1 0 2.308192 -1.130538 -1.493652 12 1 0 1.698175 -2.510287 0.502587 13 1 0 3.643493 1.125482 -0.285400 14 1 0 3.643417 -1.125624 -0.285741 15 6 0 -1.518727 1.136677 -0.327662 16 6 0 -0.515970 0.674989 -1.338037 17 6 0 -0.516044 -0.675004 -1.338013 18 6 0 -1.518850 -1.136547 -0.327620 19 8 0 -2.116757 0.000108 0.253535 20 1 0 0.076676 1.381426 -1.919545 21 1 0 0.076521 -1.381528 -1.919498 22 8 0 -1.897233 -2.223848 0.067853 23 8 0 -1.896997 2.224034 0.067769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448544 0.000000 3 C 2.426139 1.343313 0.000000 4 C 2.898055 2.488767 1.482576 0.000000 5 C 2.488768 2.898058 2.546928 1.522058 0.000000 6 C 1.343313 2.426140 2.817769 2.546927 1.482577 7 H 1.101165 2.186911 3.394681 3.997836 3.497358 8 H 2.186911 1.101165 2.139934 3.497357 3.997839 9 H 3.439155 2.134358 1.101704 2.192846 3.528448 10 H 3.706789 3.234899 2.127156 1.125290 2.169816 11 H 3.234857 3.706719 3.300968 2.169818 1.125291 12 H 2.134358 3.439155 3.919201 3.528448 2.192846 13 H 3.662588 3.186512 2.116504 1.125932 2.166573 14 H 3.186562 3.662669 3.289820 2.166571 1.125931 15 C 3.585262 3.092091 3.352065 4.132553 4.531857 16 C 3.449734 3.153624 2.996957 3.230291 3.533961 17 C 3.153549 3.449725 3.575719 3.534114 3.230251 18 C 3.092049 3.585167 4.200218 4.531959 4.132606 19 O 3.400795 3.400729 4.087647 4.826581 4.826581 20 H 4.062441 3.535763 2.943744 2.970675 3.609621 21 H 3.535623 4.062431 4.055998 3.609870 2.970668 22 O 3.527784 4.346015 5.140542 5.419596 4.754157 23 O 4.346167 3.527867 3.727193 4.754028 5.419468 6 7 8 9 10 6 C 0.000000 7 H 2.139934 0.000000 8 H 3.394682 2.464554 0.000000 9 H 3.919201 4.313716 2.497008 0.000000 10 H 3.301032 4.783293 4.160113 2.502123 0.000000 11 H 2.127152 4.160078 4.783208 4.196792 2.261299 12 H 1.101704 2.497007 4.313715 5.020421 4.196868 13 H 3.289754 4.733228 4.105577 2.514539 1.800528 14 H 2.116510 4.105620 4.733325 4.198169 2.886541 15 C 4.200238 3.932581 3.140414 3.595141 4.000730 16 C 3.575633 4.100415 3.672394 3.414625 2.865109 17 C 2.996871 3.672292 4.100374 4.293862 3.355940 18 C 3.352111 3.140347 3.932398 4.933321 4.598645 19 O 4.087733 3.376576 3.376439 4.573450 4.890005 20 H 4.055855 4.873199 4.115732 3.126011 2.285807 21 H 2.943590 4.115523 4.873152 4.862434 3.387378 22 O 3.727280 3.251856 4.640671 5.960465 5.601628 23 O 5.140585 4.640955 3.252020 3.632738 4.617124 11 12 13 14 15 11 H 0.000000 12 H 2.502159 0.000000 13 H 2.886612 4.198094 0.000000 14 H 1.800528 2.514502 2.251106 0.000000 15 C 4.598381 4.933368 5.162405 5.636267 0.000000 16 C 3.355597 4.293753 4.314177 4.652960 1.496508 17 C 2.864968 3.414504 4.653116 4.314099 2.303990 18 C 4.000740 3.595227 5.636341 5.162449 2.273224 19 O 4.889907 4.573600 5.893844 5.893870 1.409687 20 H 3.386887 4.862243 3.931682 4.655777 2.267004 21 H 2.285759 3.125757 4.656035 3.931590 3.379366 22 O 4.617275 3.632906 6.484015 5.659499 3.404825 23 O 5.601321 5.960547 5.659379 6.483931 1.217291 16 17 18 19 20 16 C 0.000000 17 C 1.349993 0.000000 18 C 2.303991 1.496508 0.000000 19 O 2.356073 2.356073 1.409687 0.000000 20 H 1.090154 2.217747 3.379366 3.382523 0.000000 21 H 2.217748 1.090154 2.267003 3.382523 2.762953 22 O 3.505378 2.506604 1.217291 2.242465 4.565531 23 O 2.506604 3.505378 3.404824 2.242465 2.924858 21 22 23 21 H 0.000000 22 O 2.924855 0.000000 23 O 4.565531 4.447882 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861380 0.7458597 0.5948706 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7357348678 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.847438687072E-01 A.U. after 11 cycles Convg = 0.8404D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.46D-03 Max=3.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.67D-04 Max=7.82D-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 0.001408665 -0.000001450 0.000763875 2 6 0.001408642 0.000001251 0.000763897 3 6 0.001924187 0.000030011 0.001219857 4 6 0.001163809 0.000006973 0.000579696 5 6 0.001163826 -0.000006983 0.000579725 6 6 0.001924256 -0.000030219 0.001219806 7 1 0.000118856 0.000001568 0.000065816 8 1 0.000118853 -0.000001588 0.000065819 9 1 0.000218200 -0.000005390 0.000149881 10 1 0.000008402 -0.000009324 0.000083794 11 1 0.000008409 0.000009317 0.000083808 12 1 0.000218210 0.000005366 0.000149871 13 1 0.000098857 0.000001922 -0.000044309 14 1 0.000098851 -0.000001901 -0.000044304 15 6 -0.001175194 0.000002361 -0.000661238 16 6 -0.002400233 0.000001606 -0.001868864 17 6 -0.002400147 -0.000001450 -0.001868746 18 6 -0.001175158 -0.000002250 -0.000661156 19 8 -0.000689052 0.000000059 -0.000009456 20 1 -0.000256413 -0.000006369 -0.000206667 21 1 -0.000256388 0.000006382 -0.000206647 22 8 -0.000764779 0.000042265 -0.000077217 23 8 -0.000764660 -0.000042155 -0.000077239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400233 RMS 0.000790660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.46988 # 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 0.998149 -0.724432 1.436918 2 6 0 0.998152 0.724147 1.437024 3 6 0 1.721500 1.408938 0.535924 4 6 0 2.600871 0.761013 -0.466464 5 6 0 2.600808 -0.761031 -0.466626 6 6 0 1.721471 -1.409096 0.535701 7 1 0 0.373368 -1.232373 2.188033 8 1 0 0.373355 1.231981 2.188197 9 1 0 1.712751 2.510351 0.512925 10 1 0 2.308693 1.130381 -1.488563 11 1 0 2.308502 -1.130158 -1.488777 12 1 0 1.712714 -2.510506 0.512541 13 1 0 3.650942 1.125794 -0.288092 14 1 0 3.650866 -1.125935 -0.288433 15 6 0 -1.525484 1.136664 -0.331455 16 6 0 -0.529697 0.674924 -1.348810 17 6 0 -0.529771 -0.674938 -1.348785 18 6 0 -1.525607 -1.136533 -0.331412 19 8 0 -2.119787 0.000108 0.253522 20 1 0 0.059633 1.381194 -1.933915 21 1 0 0.059479 -1.381295 -1.933867 22 8 0 -1.900599 -2.223738 0.067455 23 8 0 -1.900362 2.223924 0.067370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448579 0.000000 3 C 2.426169 1.343187 0.000000 4 C 2.897952 2.488641 1.482526 0.000000 5 C 2.488642 2.897955 2.546970 1.522044 0.000000 6 C 1.343187 2.426170 2.818034 2.546969 1.482526 7 H 1.101149 2.186856 3.394620 3.997713 3.497266 8 H 2.186856 1.101149 2.139817 3.497265 3.997716 9 H 3.439221 2.134277 1.101688 2.192748 3.528471 10 H 3.703552 3.231347 2.126250 1.125383 2.169590 11 H 3.231304 3.703481 3.300150 2.169592 1.125384 12 H 2.134276 3.439221 3.919524 3.528471 2.192748 13 H 3.665557 3.189771 2.117054 1.125847 2.166741 14 H 3.189820 3.665637 3.290532 2.166739 1.125846 15 C 3.599937 3.109088 3.371853 4.145618 4.543766 16 C 3.471713 3.177675 3.026366 3.253675 3.555317 17 C 3.177599 3.471703 3.600402 3.555470 3.253635 18 C 3.109046 3.599841 4.216088 4.543869 4.145671 19 O 3.412757 3.412691 4.101225 4.835491 4.835491 20 H 4.083747 3.560304 2.977026 2.999322 3.633130 21 H 3.560163 4.083736 4.080145 3.633377 2.999312 22 O 3.539221 4.355285 5.151253 5.427434 4.763131 23 O 4.355437 3.539304 3.741875 4.763002 5.427305 6 7 8 9 10 6 C 0.000000 7 H 2.139816 0.000000 8 H 3.394620 2.464354 0.000000 9 H 3.919523 4.313690 2.496948 0.000000 10 H 3.300215 4.779691 4.156250 2.503082 0.000000 11 H 2.126246 4.156214 4.779605 4.197027 2.260538 12 H 1.101688 2.496947 4.313689 5.020857 4.197102 13 H 3.290465 4.736522 4.109241 2.513009 1.800774 14 H 2.117060 4.109283 4.736618 4.197743 2.886642 15 C 4.216109 3.945351 3.156473 3.617480 4.004979 16 C 3.600317 4.118563 3.692727 3.444332 2.878095 17 C 3.026280 3.692625 4.118522 4.317515 3.366837 18 C 3.371898 3.156406 3.945168 4.949710 4.602146 19 O 4.101311 3.387797 3.387660 4.588786 4.891197 20 H 4.080004 4.890769 4.136725 3.161459 2.306408 21 H 2.976870 4.136516 4.890720 4.885182 3.400849 22 O 3.741963 3.263523 4.648700 5.972130 5.602628 23 O 5.151295 4.648984 3.263687 3.651731 4.618756 11 12 13 14 15 11 H 0.000000 12 H 2.503117 0.000000 13 H 2.886713 4.197669 0.000000 14 H 1.800773 2.512972 2.251730 0.000000 15 C 4.601882 4.949758 5.176620 5.649408 0.000000 16 C 3.366494 4.317406 4.336606 4.673821 1.496598 17 C 2.877953 3.444210 4.673978 4.336528 2.303976 18 C 4.004987 3.617566 5.649484 5.176663 2.273196 19 O 4.891099 4.588937 5.904391 5.904416 1.409664 20 H 3.400360 4.884993 3.958721 4.678703 2.267217 21 H 2.306356 3.161205 4.678961 3.958626 3.379341 22 O 4.618907 3.651899 6.493488 5.670149 3.404723 23 O 5.602320 5.972212 5.670028 6.493403 1.217263 16 17 18 19 20 16 C 0.000000 17 C 1.349862 0.000000 18 C 2.303977 1.496599 0.000000 19 O 2.356105 2.356105 1.409663 0.000000 20 H 1.090172 2.217533 3.379341 3.382625 0.000000 21 H 2.217534 1.090172 2.267216 3.382624 2.762488 22 O 3.505341 2.506728 1.217263 2.242355 4.565471 23 O 2.506728 3.505341 3.404723 2.242355 2.925220 21 22 23 21 H 0.000000 22 O 2.925218 0.000000 23 O 4.565471 4.447662 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1833576 0.7402736 0.5920179 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1589890986 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.852465731352E-01 A.U. after 11 cycles Convg = 0.8197D-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=8.45D-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 0.001417977 0.000000218 0.000801266 2 6 0.001417950 -0.000000418 0.000801281 3 6 0.001798337 0.000022740 0.001137542 4 6 0.001091313 0.000006318 0.000546232 5 6 0.001091315 -0.000006336 0.000546247 6 6 0.001798405 -0.000022938 0.001137503 7 1 0.000123716 0.000001371 0.000072061 8 1 0.000123712 -0.000001392 0.000072063 9 1 0.000198568 -0.000004540 0.000135451 10 1 0.000011346 -0.000008103 0.000078285 11 1 0.000011350 0.000008098 0.000078297 12 1 0.000198580 0.000004517 0.000135445 13 1 0.000092385 0.000001559 -0.000038372 14 1 0.000092378 -0.000001541 -0.000038370 15 6 -0.001121777 0.000001750 -0.000637678 16 6 -0.002288746 0.000002605 -0.001769617 17 6 -0.002288682 -0.000002447 -0.001769529 18 6 -0.001121743 -0.000001644 -0.000637615 19 8 -0.000655005 0.000000060 -0.000025953 20 1 -0.000247190 -0.000006248 -0.000196464 21 1 -0.000247170 0.000006262 -0.000196448 22 8 -0.000748554 0.000038397 -0.000115797 23 8 -0.000748465 -0.000038288 -0.000115829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288746 RMS 0.000755455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.72871 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006890 -0.724444 1.441931 2 6 0 1.006893 0.724158 1.442037 3 6 0 1.732181 1.409039 0.542730 4 6 0 2.607362 0.761006 -0.463181 5 6 0 2.607299 -0.761024 -0.463344 6 6 0 1.732152 -1.409198 0.542507 7 1 0 0.382603 -1.232283 2.193501 8 1 0 0.382590 1.231889 2.193665 9 1 0 1.726614 2.510509 0.522364 10 1 0 2.309227 1.130042 -1.483770 11 1 0 2.309036 -1.129820 -1.483983 12 1 0 1.726578 -2.510665 0.521980 13 1 0 3.658210 1.126073 -0.290536 14 1 0 3.658133 -1.126213 -0.290878 15 6 0 -1.532242 1.136650 -0.335284 16 6 0 -0.543400 0.674866 -1.359490 17 6 0 -0.543473 -0.674879 -1.359465 18 6 0 -1.532365 -1.136519 -0.335241 19 8 0 -2.122805 0.000109 0.253439 20 1 0 0.042464 1.380990 -1.948270 21 1 0 0.042311 -1.381090 -1.948221 22 8 0 -1.904046 -2.223637 0.066868 23 8 0 -1.903809 2.223823 0.066783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448602 0.000000 3 C 2.426182 1.343077 0.000000 4 C 2.897848 2.488516 1.482480 0.000000 5 C 2.488517 2.897851 2.546996 1.522030 0.000000 6 C 1.343078 2.426183 2.818237 2.546996 1.482480 7 H 1.101131 2.186800 3.394552 3.997588 3.497167 8 H 2.186800 1.101131 2.139711 3.497166 3.997590 9 H 3.439262 2.134208 1.101672 2.192664 3.528477 10 H 3.700666 3.228182 2.125447 1.125466 2.169389 11 H 3.228140 3.700594 3.299414 2.169391 1.125467 12 H 2.134208 3.439263 3.919763 3.528477 2.192664 13 H 3.668154 3.192621 2.117543 1.125772 2.166890 14 H 3.192669 3.668234 3.291155 2.166888 1.125771 15 C 3.615157 3.126696 3.391395 4.158580 4.555586 16 C 3.494199 3.202248 3.055441 3.276902 3.576557 17 C 3.202172 3.494189 3.624868 3.576710 3.276861 18 C 3.126653 3.615061 4.231779 4.555689 4.158632 19 O 3.425270 3.425204 4.114570 4.844273 4.844273 20 H 4.105659 3.585490 3.010152 3.027965 3.656721 21 H 3.585348 4.105647 4.104305 3.656966 3.027953 22 O 3.551327 4.365106 5.161872 5.435241 4.772063 23 O 4.365258 3.551408 3.756437 4.771934 5.435111 6 7 8 9 10 6 C 0.000000 7 H 2.139711 0.000000 8 H 3.394552 2.464172 0.000000 9 H 3.919763 4.313647 2.496901 0.000000 10 H 3.299478 4.776482 4.152810 2.503937 0.000000 11 H 2.125443 4.152773 4.776396 4.197217 2.259862 12 H 1.101672 2.496900 4.313646 5.021173 4.197292 13 H 3.291088 4.739397 4.112437 2.511679 1.800993 14 H 2.117549 4.112479 4.739492 4.197365 2.886733 15 C 4.231800 3.958942 3.173521 3.639119 4.009482 16 C 3.624783 4.137443 3.713844 3.473315 2.891386 17 C 3.055355 3.713742 4.137401 4.340653 3.378031 18 C 3.391440 3.173453 3.958759 4.965605 4.605892 19 O 4.114656 3.399955 3.399817 4.603526 4.892602 20 H 4.104165 4.909089 4.158551 3.196280 2.327434 21 H 3.009996 4.158341 4.909039 4.907668 3.414734 22 O 3.756525 3.276295 4.657534 5.983418 5.603866 23 O 5.161915 4.657818 3.276458 3.670110 4.620632 11 12 13 14 15 11 H 0.000000 12 H 2.503972 0.000000 13 H 2.886804 4.197291 0.000000 14 H 1.800993 2.511643 2.252287 0.000000 15 C 4.605628 4.965653 5.190656 5.662377 0.000000 16 C 3.377688 4.340545 4.358873 4.694539 1.496680 17 C 2.891243 3.473194 4.694697 4.358793 2.303964 18 C 4.009490 3.639205 5.662454 5.190698 2.273169 19 O 4.892503 4.603677 5.914713 5.914738 1.409640 20 H 3.414246 4.907480 3.985810 4.701711 2.267405 21 H 2.327379 3.196026 4.701968 3.985714 3.379319 22 O 4.620782 3.670278 6.502844 5.680682 3.404628 23 O 5.603557 5.983501 5.680562 6.502758 1.217237 16 17 18 19 20 16 C 0.000000 17 C 1.349745 0.000000 18 C 2.303964 1.496680 0.000000 19 O 2.356132 2.356132 1.409640 0.000000 20 H 1.090188 2.217344 3.379319 3.382713 0.000000 21 H 2.217345 1.090188 2.267405 3.382713 2.762081 22 O 3.505306 2.506837 1.217237 2.242255 4.565416 23 O 2.506837 3.505306 3.404628 2.242255 2.925540 21 22 23 21 H 0.000000 22 O 2.925538 0.000000 23 O 4.565416 4.447460 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1805548 0.7347151 0.5891672 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5827161857 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.857267421550E-01 A.U. after 11 cycles Convg = 0.7110D-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=7.59D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.90D-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=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.34D-08 Max=1.36D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001420475 0.000001355 0.000830513 2 6 0.001420445 -0.000001557 0.000830521 3 6 0.001683643 0.000017028 0.001063168 4 6 0.001022745 0.000005749 0.000514068 5 6 0.001022741 -0.000005771 0.000514075 6 6 0.001683714 -0.000017216 0.001063142 7 1 0.000127488 0.000001226 0.000077136 8 1 0.000127484 -0.000001247 0.000077137 9 1 0.000181118 -0.000003746 0.000122649 10 1 0.000013478 -0.000007024 0.000073167 11 1 0.000013476 0.000007019 0.000073178 12 1 0.000181128 0.000003726 0.000122644 13 1 0.000086344 0.000001211 -0.000033440 14 1 0.000086336 -0.000001196 -0.000033442 15 6 -0.001071342 0.000001153 -0.000615117 16 6 -0.002182628 0.000003333 -0.001675947 17 6 -0.002182580 -0.000003173 -0.001675882 18 6 -0.001071319 -0.000001045 -0.000615069 19 8 -0.000621999 0.000000051 -0.000039793 20 1 -0.000237828 -0.000006104 -0.000186424 21 1 -0.000237811 0.000006119 -0.000186412 22 8 -0.000732585 0.000034629 -0.000149915 23 8 -0.000732521 -0.000034520 -0.000149955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182628 RMS 0.000722552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 6.98753 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016032 -0.724452 1.447332 2 6 0 1.016035 0.724165 1.447438 3 6 0 1.742644 1.409115 0.549396 4 6 0 2.613726 0.760999 -0.459953 5 6 0 2.613663 -0.761018 -0.460115 6 6 0 1.742615 -1.409275 0.549172 7 1 0 0.392508 -1.232201 2.199570 8 1 0 0.392495 1.231806 2.199734 9 1 0 1.739853 2.510619 0.531324 10 1 0 2.309947 1.129744 -1.479063 11 1 0 2.309756 -1.129521 -1.479275 12 1 0 1.739818 -2.510776 0.530940 13 1 0 3.665298 1.126319 -0.292770 14 1 0 3.665221 -1.126459 -0.293112 15 6 0 -1.538997 1.136637 -0.339146 16 6 0 -0.557065 0.674815 -1.370069 17 6 0 -0.557138 -0.674827 -1.370043 18 6 0 -1.539119 -1.136505 -0.339103 19 8 0 -2.125804 0.000109 0.253292 20 1 0 0.025216 1.380814 -1.962567 21 1 0 0.025065 -1.380912 -1.962516 22 8 0 -1.907573 -2.223544 0.066100 23 8 0 -1.907336 2.223731 0.066015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448617 0.000000 3 C 2.426183 1.342981 0.000000 4 C 2.897745 2.488396 1.482438 0.000000 5 C 2.488397 2.897748 2.547011 1.522017 0.000000 6 C 1.342981 2.426184 2.818391 2.547010 1.482438 7 H 1.101114 2.186745 3.394479 3.997463 3.497065 8 H 2.186745 1.101114 2.139616 3.497065 3.997466 9 H 3.439284 2.134150 1.101656 2.192590 3.528470 10 H 3.698114 3.225385 2.124741 1.125539 2.169211 11 H 3.225342 3.698042 3.298757 2.169213 1.125540 12 H 2.134150 3.439284 3.919936 3.528470 2.192590 13 H 3.670412 3.195098 2.117975 1.125706 2.167022 14 H 3.195146 3.670491 3.291695 2.167020 1.125705 15 C 3.630885 3.144869 3.410706 4.171427 4.567308 16 C 3.517148 3.227293 3.084186 3.299948 3.597658 17 C 3.227217 3.517137 3.649117 3.597810 3.299905 18 C 3.144827 3.630789 4.247302 4.567411 4.171478 19 O 3.438292 3.438225 4.127694 4.852918 4.852917 20 H 4.128108 3.611238 3.043076 3.056534 3.680334 21 H 3.611097 4.128094 4.128442 3.680577 3.056520 22 O 3.564063 4.375451 5.172414 5.443011 4.780947 23 O 4.375603 3.564145 3.770889 4.780818 5.442882 6 7 8 9 10 6 C 0.000000 7 H 2.139616 0.000000 8 H 3.394479 2.464006 0.000000 9 H 3.919936 4.313592 2.496864 0.000000 10 H 3.298822 4.773646 4.149770 2.504691 0.000000 11 H 2.124737 4.149732 4.773559 4.197370 2.259265 12 H 1.101655 2.496863 4.313592 5.021395 4.197445 13 H 3.291628 4.741891 4.115209 2.510528 1.801187 14 H 2.117980 4.115251 4.741986 4.197031 2.886814 15 C 4.247323 3.973309 3.191494 3.660110 4.014203 16 C 3.649034 4.157008 3.735692 3.501615 2.904927 17 C 3.084100 3.735590 4.156965 4.363305 3.389475 18 C 3.410750 3.191427 3.973125 4.981045 4.609849 19 O 4.127781 3.412987 3.412850 4.617712 4.894182 20 H 4.128304 4.928096 4.181130 3.230469 2.348789 21 H 3.042920 4.180920 4.928045 4.929884 3.428967 22 O 3.770977 3.290111 4.667135 5.994369 5.605314 23 O 5.172458 4.667420 3.290273 3.687927 4.622721 11 12 13 14 15 11 H 0.000000 12 H 2.504727 0.000000 13 H 2.886885 4.196956 0.000000 14 H 1.801187 2.510492 2.252778 0.000000 15 C 4.609584 4.981094 5.204511 5.675174 0.000000 16 C 3.389132 4.363198 4.380957 4.715095 1.496753 17 C 2.904783 3.501494 4.715253 4.380875 2.303952 18 C 4.014210 3.660195 5.675251 5.204553 2.273141 19 O 4.894082 4.617864 5.924812 5.924836 1.409618 20 H 3.428480 4.929697 4.012877 4.724736 2.267571 21 H 2.348730 3.230216 4.724993 4.012779 3.379300 22 O 4.622870 3.688095 6.512086 5.691103 3.404540 23 O 5.605005 5.994452 5.690983 6.511999 1.217211 16 17 18 19 20 16 C 0.000000 17 C 1.349641 0.000000 18 C 2.303952 1.496753 0.000000 19 O 2.356155 2.356155 1.409617 0.000000 20 H 1.090202 2.217178 3.379300 3.382789 0.000000 21 H 2.217179 1.090202 2.267570 3.382789 2.761726 22 O 3.505272 2.506932 1.217211 2.242164 4.565365 23 O 2.506932 3.505272 3.404539 2.242164 2.925817 21 22 23 21 H 0.000000 22 O 2.925816 0.000000 23 O 4.565366 4.447276 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1777360 0.7291897 0.5863197 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0075687844 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.861858212574E-01 A.U. after 11 cycles Convg = 0.6235D-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 0.001416724 0.000002044 0.000851905 2 6 0.001416686 -0.000002245 0.000851905 3 6 0.001579013 0.000012523 0.000995818 4 6 0.000958149 0.000005256 0.000483273 5 6 0.000958130 -0.000005284 0.000483272 6 6 0.001579085 -0.000012701 0.000995803 7 1 0.000130248 0.000001124 0.000081090 8 1 0.000130242 -0.000001145 0.000081090 9 1 0.000165628 -0.000003042 0.000111322 10 1 0.000014926 -0.000006075 0.000068439 11 1 0.000014921 0.000006072 0.000068451 12 1 0.000165640 0.000003023 0.000111320 13 1 0.000080700 0.000000882 -0.000029380 14 1 0.000080691 -0.000000870 -0.000029386 15 6 -0.001023604 0.000000562 -0.000593261 16 6 -0.002081223 0.000003859 -0.001587068 17 6 -0.002081183 -0.000003699 -0.001587018 18 6 -0.001023580 -0.000000461 -0.000593222 19 8 -0.000590470 0.000000051 -0.000051599 20 1 -0.000228407 -0.000005940 -0.000176605 21 1 -0.000228396 0.000005957 -0.000176598 22 8 -0.000716982 0.000031023 -0.000179757 23 8 -0.000716937 -0.000030914 -0.000179795 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081223 RMS 0.000691595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 7.24636 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025545 -0.724457 1.453094 2 6 0 1.025548 0.724168 1.453199 3 6 0 1.752905 1.409171 0.555932 4 6 0 2.619959 0.760993 -0.456784 5 6 0 2.619896 -0.761011 -0.456947 6 6 0 1.752877 -1.409333 0.555708 7 1 0 0.403038 -1.232126 2.206198 8 1 0 0.403024 1.231730 2.206363 9 1 0 1.752523 2.510693 0.539843 10 1 0 2.310818 1.129483 -1.474443 11 1 0 2.310626 -1.129260 -1.474654 12 1 0 1.752489 -2.510852 0.539459 13 1 0 3.672211 1.126534 -0.294830 14 1 0 3.672133 -1.126673 -0.295173 15 6 0 -1.545746 1.136624 -0.343039 16 6 0 -0.570682 0.674769 -1.380538 17 6 0 -0.570755 -0.674780 -1.380512 18 6 0 -1.545868 -1.136491 -0.342995 19 8 0 -2.128783 0.000109 0.253083 20 1 0 0.007929 1.380662 -1.976768 21 1 0 0.007778 -1.380759 -1.976717 22 8 0 -1.911180 -2.223461 0.065155 23 8 0 -1.910943 2.223649 0.065069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448624 0.000000 3 C 2.426174 1.342895 0.000000 4 C 2.897646 2.488281 1.482401 0.000000 5 C 2.488282 2.897648 2.547016 1.522004 0.000000 6 C 1.342896 2.426174 2.818504 2.547015 1.482401 7 H 1.101095 2.186690 3.394403 3.997342 3.496964 8 H 2.186690 1.101095 2.139530 3.496963 3.997344 9 H 3.439290 2.134101 1.101639 2.192524 3.528453 10 H 3.695874 3.222932 2.124126 1.125603 2.169054 11 H 3.222888 3.695801 3.298176 2.169056 1.125604 12 H 2.134101 3.439290 3.920058 3.528452 2.192524 13 H 3.672363 3.197238 2.118352 1.125648 2.167136 14 H 3.197287 3.672442 3.292160 2.167134 1.125647 15 C 3.647087 3.163565 3.429800 4.184153 4.578926 16 C 3.540514 3.252761 3.112606 3.322792 3.618601 17 C 3.252685 3.540502 3.673154 3.618753 3.322749 18 C 3.163522 3.646991 4.262672 4.579030 4.184204 19 O 3.451783 3.451716 4.140613 4.861421 4.861420 20 H 4.151027 3.637473 3.075764 3.084971 3.703917 21 H 3.637332 4.151012 4.152528 3.704159 3.084956 22 O 3.577394 4.386292 5.182895 5.450744 4.789781 23 O 4.386445 3.577475 3.785248 4.789652 5.450615 6 7 8 9 10 6 C 0.000000 7 H 2.139530 0.000000 8 H 3.394404 2.463856 0.000000 9 H 3.920058 4.313531 2.496835 0.000000 10 H 3.298241 4.771158 4.147103 2.505351 0.000000 11 H 2.124122 4.147065 4.771070 4.197492 2.258743 12 H 1.101639 2.496834 4.313530 5.021545 4.197567 13 H 3.292093 4.744040 4.117599 2.509537 1.801357 14 H 2.118357 4.117641 4.744135 4.196735 2.886883 15 C 4.262693 3.988401 3.210326 3.680506 4.019106 16 C 3.673071 4.177206 3.758213 3.529272 2.918668 17 C 3.112520 3.758111 4.177163 4.385501 3.401124 18 C 3.429844 3.210260 3.988217 4.996072 4.613983 19 O 4.140700 3.426832 3.426694 4.631393 4.895905 20 H 4.152392 4.947725 4.204387 3.264033 2.370384 21 H 3.075608 4.204177 4.947674 4.951829 3.443485 22 O 3.785336 3.304908 4.677462 6.005020 5.606948 23 O 5.182939 4.677747 3.305069 3.705238 4.624993 11 12 13 14 15 11 H 0.000000 12 H 2.505387 0.000000 13 H 2.886955 4.196660 0.000000 14 H 1.801357 2.509501 2.253207 0.000000 15 C 4.613717 4.996122 5.218189 5.687800 0.000000 16 C 3.400781 4.385395 4.402839 4.735471 1.496818 17 C 2.918522 3.529152 4.735631 4.402757 2.303941 18 C 4.019111 3.680592 5.687878 5.218230 2.273115 19 O 4.895805 4.631545 5.934693 5.934716 1.409596 20 H 3.443000 4.951644 4.039859 4.747725 2.267715 21 H 2.370322 3.263781 4.747982 4.039759 3.379284 22 O 4.625142 3.705406 6.521221 5.701418 3.404458 23 O 5.606638 6.005104 5.701298 6.521132 1.217187 16 17 18 19 20 16 C 0.000000 17 C 1.349548 0.000000 18 C 2.303941 1.496818 0.000000 19 O 2.356175 2.356175 1.409595 0.000000 20 H 1.090214 2.217034 3.379284 3.382854 0.000000 21 H 2.217034 1.090214 2.267715 3.382854 2.761422 22 O 3.505239 2.507012 1.217187 2.242082 4.565319 23 O 2.507012 3.505239 3.404458 2.242082 2.926055 21 22 23 21 H 0.000000 22 O 2.926053 0.000000 23 O 4.565319 4.447110 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1749079 0.7237017 0.5834760 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4341080254 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.866250296910E-01 A.U. after 11 cycles Convg = 0.5860D-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 0.001407246 0.000002376 0.000865854 2 6 0.001407203 -0.000002575 0.000865846 3 6 0.001483424 0.000008949 0.000934639 4 6 0.000897501 0.000004838 0.000453906 5 6 0.000897470 -0.000004872 0.000453896 6 6 0.001483503 -0.000009119 0.000934638 7 1 0.000132070 0.000001058 0.000083992 8 1 0.000132063 -0.000001079 0.000083991 9 1 0.000151889 -0.000002443 0.000101316 10 1 0.000015808 -0.000005249 0.000064091 11 1 0.000015799 0.000005247 0.000064101 12 1 0.000151902 0.000002426 0.000101316 13 1 0.000075426 0.000000577 -0.000026068 14 1 0.000075416 -0.000000569 -0.000026077 15 6 -0.000978277 0.000000035 -0.000571887 16 6 -0.001984001 0.000004219 -0.001502377 17 6 -0.001983978 -0.000004059 -0.001502346 18 6 -0.000978259 0.000000067 -0.000571856 19 8 -0.000560705 0.000000048 -0.000061810 20 1 -0.000218995 -0.000005763 -0.000167051 21 1 -0.000218984 0.000005779 -0.000167044 22 8 -0.000701774 0.000027650 -0.000205517 23 8 -0.000701747 -0.000027544 -0.000205553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984001 RMS 0.000662281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 7.50519 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035400 -0.724458 1.459185 2 6 0 1.035403 0.724168 1.459291 3 6 0 1.762984 1.409212 0.562349 4 6 0 2.626063 0.760987 -0.453678 5 6 0 2.625999 -0.761005 -0.453840 6 6 0 1.762957 -1.409374 0.562125 7 1 0 0.414143 -1.232059 2.213341 8 1 0 0.414128 1.231660 2.213505 9 1 0 1.764678 2.510740 0.547962 10 1 0 2.311806 1.129256 -1.469909 11 1 0 2.311613 -1.129034 -1.470120 12 1 0 1.764645 -2.510900 0.547578 13 1 0 3.678957 1.126719 -0.296749 14 1 0 3.678878 -1.126857 -0.297093 15 6 0 -1.552488 1.136611 -0.346957 16 6 0 -0.584240 0.674727 -1.390890 17 6 0 -0.584312 -0.674738 -1.390864 18 6 0 -1.552610 -1.136478 -0.346913 19 8 0 -2.131743 0.000109 0.252815 20 1 0 -0.009365 1.380533 -1.990845 21 1 0 -0.009516 -1.380629 -1.990794 22 8 0 -1.914868 -2.223388 0.064041 23 8 0 -1.914631 2.223575 0.063955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448626 0.000000 3 C 2.426157 1.342820 0.000000 4 C 2.897551 2.488173 1.482367 0.000000 5 C 2.488174 2.897552 2.547013 1.521992 0.000000 6 C 1.342820 2.426158 2.818586 2.547013 1.482367 7 H 1.101077 2.186636 3.394327 3.997225 3.496864 8 H 2.186636 1.101076 2.139452 3.496863 3.997227 9 H 3.439285 2.134058 1.101624 2.192465 3.528427 10 H 3.693922 3.220794 2.123594 1.125658 2.168917 11 H 3.220750 3.693848 3.297668 2.168919 1.125658 12 H 2.134058 3.439285 3.920140 3.528427 2.192465 13 H 3.674038 3.199079 2.118679 1.125599 2.167234 14 H 3.199127 3.674118 3.292558 2.167232 1.125598 15 C 3.663727 3.182738 3.448696 4.196757 4.590439 16 C 3.564251 3.278600 3.140712 3.345422 3.639372 17 C 3.278525 3.564239 3.696983 3.639523 3.345378 18 C 3.182696 3.663630 4.277903 4.590542 4.196807 19 O 3.465707 3.465640 4.153346 4.869783 4.869781 20 H 4.174355 3.664123 3.108190 3.113231 3.727428 21 H 3.663982 4.174339 4.176542 3.727669 3.113213 22 O 3.591282 4.397602 5.193331 5.458441 4.798567 23 O 4.397755 3.591362 3.799531 4.798438 5.458311 6 7 8 9 10 6 C 0.000000 7 H 2.139452 0.000000 8 H 3.394327 2.463719 0.000000 9 H 3.920140 4.313464 2.496811 0.000000 10 H 3.297733 4.768990 4.144781 2.505923 0.000000 11 H 2.123590 4.144742 4.768901 4.197588 2.258290 12 H 1.101623 2.496810 4.313464 5.021640 4.197663 13 H 3.292490 4.745882 4.119647 2.508688 1.801502 14 H 2.118685 4.119689 4.745977 4.196474 2.886941 15 C 4.277926 4.004168 3.229951 3.700365 4.024158 16 C 3.696902 4.197986 3.781346 3.556333 2.932562 17 C 3.140626 3.781246 4.197942 4.407275 3.412938 18 C 3.448740 3.229885 4.003983 5.010728 4.618266 19 O 4.153433 3.441430 3.441291 4.644618 4.897743 20 H 4.176407 4.967915 4.228247 3.296989 2.392144 21 H 3.108035 4.228038 4.967863 4.973509 3.458234 22 O 3.799619 3.320620 4.688473 6.015414 5.608743 23 O 5.193375 4.688758 3.320780 3.722101 4.627423 11 12 13 14 15 11 H 0.000000 12 H 2.505959 0.000000 13 H 2.887014 4.196398 0.000000 14 H 1.801502 2.508651 2.253577 0.000000 15 C 4.617999 5.010779 5.231695 5.700260 0.000000 16 C 3.412594 4.407169 4.424509 4.755657 1.496876 17 C 2.932414 3.556213 4.755817 4.424425 2.303929 18 C 4.024161 3.700451 5.700339 5.231734 2.273089 19 O 4.897640 4.644771 5.944367 5.944390 1.409574 20 H 3.457749 4.973325 4.066707 4.770634 2.267839 21 H 2.392079 3.296739 4.770892 4.066604 3.379269 22 O 4.627570 3.722269 6.530257 5.711637 3.404384 23 O 5.608432 6.015499 5.711516 6.530168 1.217164 16 17 18 19 20 16 C 0.000000 17 C 1.349465 0.000000 18 C 2.303930 1.496876 0.000000 19 O 2.356192 2.356192 1.409574 0.000000 20 H 1.090224 2.216908 3.379269 3.382908 0.000000 21 H 2.216908 1.090224 2.267839 3.382908 2.761163 22 O 3.505206 2.507079 1.217164 2.242010 4.565276 23 O 2.507079 3.505206 3.404384 2.242010 2.926254 21 22 23 21 H 0.000000 22 O 2.926253 0.000000 23 O 4.565276 4.446963 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1720776 0.7182541 0.5806361 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8628025051 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.870453931543E-01 A.U. after 11 cycles Convg = 0.6186D-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 0.001392539 0.000002418 0.000872840 2 6 0.001392488 -0.000002614 0.000872825 3 6 0.001395930 0.000006091 0.000878852 4 6 0.000840737 0.000004492 0.000426004 5 6 0.000840695 -0.000004530 0.000425987 6 6 0.001396013 -0.000006252 0.000878863 7 1 0.000133027 0.000001021 0.000085919 8 1 0.000133018 -0.000001041 0.000085916 9 1 0.000139696 -0.000001950 0.000092481 10 1 0.000016236 -0.000004537 0.000060100 11 1 0.000016223 0.000004536 0.000060111 12 1 0.000139710 0.000001934 0.000092483 13 1 0.000070497 0.000000302 -0.000023382 14 1 0.000070485 -0.000000296 -0.000023396 15 6 -0.000935118 -0.000000483 -0.000550883 16 6 -0.001890555 0.000004455 -0.001421401 17 6 -0.001890528 -0.000004294 -0.001421370 18 6 -0.000935105 0.000000583 -0.000550861 19 8 -0.000532857 0.000000045 -0.000070736 20 1 -0.000209632 -0.000005576 -0.000157780 21 1 -0.000209627 0.000005592 -0.000157778 22 8 -0.000686944 0.000024504 -0.000227380 23 8 -0.000686927 -0.000024399 -0.000227413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890555 RMS 0.000634352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 7.76402 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045570 -0.724457 1.465578 2 6 0 1.045572 0.724165 1.465683 3 6 0 1.772899 1.409239 0.568658 4 6 0 2.632039 0.760981 -0.450635 5 6 0 2.631975 -0.761000 -0.450798 6 6 0 1.772873 -1.409403 0.568435 7 1 0 0.425779 -1.231997 2.220952 8 1 0 0.425763 1.231597 2.221115 9 1 0 1.776372 2.510766 0.555720 10 1 0 2.312884 1.129061 -1.465458 11 1 0 2.312689 -1.128839 -1.465668 12 1 0 1.776341 -2.510928 0.555336 13 1 0 3.685543 1.126877 -0.298559 14 1 0 3.685463 -1.127015 -0.298904 15 6 0 -1.559223 1.136599 -0.350898 16 6 0 -0.597731 0.674691 -1.401119 17 6 0 -0.597803 -0.674700 -1.401093 18 6 0 -1.559345 -1.136464 -0.350854 19 8 0 -2.134686 0.000110 0.252488 20 1 0 -0.026638 1.380425 -2.004773 21 1 0 -0.026788 -1.380519 -2.004721 22 8 0 -1.918638 -2.223323 0.062765 23 8 0 -1.918401 2.223511 0.062679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448622 0.000000 3 C 2.426135 1.342753 0.000000 4 C 2.897461 2.488073 1.482336 0.000000 5 C 2.488074 2.897462 2.547006 1.521980 0.000000 6 C 1.342753 2.426136 2.818643 2.547005 1.482336 7 H 1.101058 2.186583 3.394251 3.997114 3.496768 8 H 2.186583 1.101058 2.139380 3.496767 3.997115 9 H 3.439271 2.134021 1.101608 2.192411 3.528397 10 H 3.692233 3.218945 2.123138 1.125704 2.168798 11 H 3.218900 3.692158 3.297226 2.168800 1.125705 12 H 2.134021 3.439271 3.920192 3.528396 2.192411 13 H 3.675469 3.200652 2.118962 1.125556 2.167316 14 H 3.200701 3.675549 3.292894 2.167314 1.125556 15 C 3.680769 3.202347 3.467414 4.209241 4.601848 16 C 3.588315 3.304761 3.168513 3.367830 3.659961 17 C 3.304687 3.588302 3.720612 3.660113 3.367785 18 C 3.202305 3.680672 4.293014 4.601951 4.209291 19 O 3.480030 3.479963 4.165914 4.878009 4.878008 20 H 4.198035 3.691122 3.140337 3.141277 3.750835 21 H 3.690981 4.198018 4.200465 3.751075 3.141258 22 O 3.605691 4.409355 5.203738 5.466105 4.807309 23 O 4.409508 3.605772 3.813758 4.807181 5.465975 6 7 8 9 10 6 C 0.000000 7 H 2.139380 0.000000 8 H 3.394251 2.463594 0.000000 9 H 3.920192 4.313395 2.496790 0.000000 10 H 3.297292 4.767114 4.142772 2.506415 0.000000 11 H 2.123133 4.142733 4.767024 4.197662 2.257900 12 H 1.101608 2.496789 4.313395 5.021694 4.197739 13 H 3.292826 4.747450 4.121394 2.507962 1.801625 14 H 2.118967 4.121436 4.747546 4.196243 2.886988 15 C 4.293037 4.020558 3.250299 3.719743 4.029331 16 C 3.720531 4.219292 3.805032 3.582842 2.946569 17 C 3.168428 3.804932 4.219248 4.428659 3.424879 18 C 3.467458 3.250235 4.020373 5.025055 4.622673 19 O 4.166001 3.456720 3.456581 4.657438 4.899668 20 H 4.200331 4.988605 4.252640 3.329361 2.414002 21 H 3.140182 4.252433 4.988552 4.994932 3.473163 22 O 3.813846 3.337182 4.700124 6.025588 5.610679 23 O 5.203783 4.700410 3.337341 3.738576 4.629988 11 12 13 14 15 11 H 0.000000 12 H 2.506451 0.000000 13 H 2.887062 4.196166 0.000000 14 H 1.801625 2.507925 2.253892 0.000000 15 C 4.622404 5.025107 5.245036 5.712564 0.000000 16 C 3.424533 4.428555 4.445958 4.775644 1.496927 17 C 2.946418 3.582724 4.775805 4.445872 2.303918 18 C 4.029332 3.719829 5.712644 5.245074 2.273063 19 O 4.899564 4.657592 5.953849 5.953871 1.409553 20 H 3.472678 4.994749 4.093377 4.793427 2.267944 21 H 2.413933 3.329112 4.793686 4.093273 3.379256 22 O 4.630133 3.738745 6.539208 5.721770 3.404316 23 O 5.610367 6.025673 5.721650 6.539117 1.217142 16 17 18 19 20 16 C 0.000000 17 C 1.349390 0.000000 18 C 2.303919 1.496927 0.000000 19 O 2.356207 2.356207 1.409553 0.000000 20 H 1.090232 2.216799 3.379256 3.382953 0.000000 21 H 2.216799 1.090232 2.267944 3.382952 2.760945 22 O 3.505173 2.507134 1.217142 2.241946 4.565236 23 O 2.507134 3.505173 3.404316 2.241946 2.926418 21 22 23 21 H 0.000000 22 O 2.926417 0.000000 23 O 4.565236 4.446834 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1692522 0.7128488 0.5777996 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2940326228 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.874477724309E-01 A.U. after 11 cycles Convg = 0.6206D-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=8.74D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.75D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.92D-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 0.001373093 0.000002239 0.000873431 2 6 0.001373036 -0.000002433 0.000873405 3 6 0.001315596 0.000003782 0.000827698 4 6 0.000787766 0.000004210 0.000399590 5 6 0.000787711 -0.000004251 0.000399566 6 6 0.001315684 -0.000003936 0.000827723 7 1 0.000133184 0.000001005 0.000086951 8 1 0.000133174 -0.000001025 0.000086947 9 1 0.000128866 -0.000001558 0.000084676 10 1 0.000016311 -0.000003924 0.000056443 11 1 0.000016293 0.000003925 0.000056454 12 1 0.000128881 0.000001544 0.000084679 13 1 0.000065889 0.000000053 -0.000021214 14 1 0.000065875 -0.000000050 -0.000021232 15 6 -0.000893927 -0.000000971 -0.000530119 16 6 -0.001800504 0.000004601 -0.001343751 17 6 -0.001800495 -0.000004443 -0.001343739 18 6 -0.000893913 0.000001067 -0.000530106 19 8 -0.000506994 0.000000045 -0.000078602 20 1 -0.000200362 -0.000005382 -0.000148813 21 1 -0.000200356 0.000005399 -0.000148810 22 8 -0.000672406 0.000021612 -0.000245576 23 8 -0.000672401 -0.000021509 -0.000245604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800504 RMS 0.000607589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.02285 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056028 -0.724454 1.472240 2 6 0 1.056029 0.724161 1.472345 3 6 0 1.782670 1.409258 0.574871 4 6 0 2.637893 0.760975 -0.447655 5 6 0 2.637828 -0.760994 -0.447818 6 6 0 1.782644 -1.409423 0.574648 7 1 0 0.437899 -1.231942 2.228983 8 1 0 0.437883 1.231540 2.229146 9 1 0 1.787659 2.510777 0.563155 10 1 0 2.314026 1.128895 -1.461086 11 1 0 2.313829 -1.128672 -1.461295 12 1 0 1.787629 -2.510940 0.562772 13 1 0 3.691979 1.127009 -0.300285 14 1 0 3.691899 -1.127147 -0.300632 15 6 0 -1.565952 1.136587 -0.354858 16 6 0 -0.611149 0.674658 -1.411219 17 6 0 -0.611222 -0.674665 -1.411193 18 6 0 -1.566074 -1.136452 -0.354814 19 8 0 -2.137617 0.000110 0.252105 20 1 0 -0.043866 1.380336 -2.018532 21 1 0 -0.044015 -1.380428 -2.018480 22 8 0 -1.922493 -2.223267 0.061336 23 8 0 -1.922255 2.223456 0.061250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448616 0.000000 3 C 2.426110 1.342693 0.000000 4 C 2.897377 2.487981 1.482307 0.000000 5 C 2.487981 2.897378 2.546994 1.521968 0.000000 6 C 1.342693 2.426110 2.818680 2.546994 1.482307 7 H 1.101039 2.186532 3.394176 3.997008 3.496676 8 H 2.186532 1.101038 2.139314 3.496675 3.997010 9 H 3.439250 2.133988 1.101593 2.192360 3.528362 10 H 3.690781 3.217357 2.122749 1.125743 2.168695 11 H 3.217310 3.690704 3.296845 2.168697 1.125744 12 H 2.133988 3.439250 3.920220 3.528362 2.192360 13 H 3.676684 3.201989 2.119203 1.125521 2.167384 14 H 3.202039 3.676764 3.293176 2.167383 1.125520 15 C 3.698180 3.222352 3.485974 4.221611 4.613157 16 C 3.612662 3.331198 3.196023 3.390012 3.680366 17 C 3.331124 3.612649 3.744049 3.680518 3.389966 18 C 3.222310 3.698083 4.308020 4.613261 4.221660 19 O 3.494723 3.494655 4.178340 4.886110 4.886108 20 H 4.222013 3.718408 3.172193 3.169084 3.774112 21 H 3.718268 4.221996 4.224286 3.774351 3.169063 22 O 3.620590 4.421523 5.214133 5.473745 4.816016 23 O 4.421678 3.620670 3.827949 4.815888 5.473614 6 7 8 9 10 6 C 0.000000 7 H 2.139314 0.000000 8 H 3.394176 2.463481 0.000000 9 H 3.920220 4.313325 2.496772 0.000000 10 H 3.296913 4.765502 4.141046 2.506834 0.000000 11 H 2.122744 4.141006 4.765410 4.197719 2.257567 12 H 1.101593 2.496771 4.313325 5.021717 4.197796 13 H 3.293107 4.748777 4.122874 2.507345 1.801726 14 H 2.119209 4.122917 4.748873 4.196040 2.887025 15 C 4.308044 4.037521 3.271306 3.738696 4.034604 16 C 3.743969 4.241072 3.829209 3.608846 2.960654 17 C 3.195939 3.829111 4.241027 4.449688 3.436916 18 C 3.486018 3.271243 4.037335 5.039094 4.627182 19 O 4.178428 3.472648 3.472508 4.669903 4.901663 20 H 4.224153 5.009738 4.277498 3.361174 2.435903 21 H 3.172040 4.277292 5.009683 5.016109 3.488230 22 O 3.828037 3.354529 4.712373 6.035579 5.612740 23 O 5.214179 4.712660 3.354686 3.754720 4.632672 11 12 13 14 15 11 H 0.000000 12 H 2.506870 0.000000 13 H 2.887099 4.195962 0.000000 14 H 1.801726 2.507308 2.254156 0.000000 15 C 4.626911 5.039147 5.258223 5.724720 0.000000 16 C 3.436569 4.449585 4.467181 4.795428 1.496972 17 C 2.960499 3.608729 4.795590 4.467094 2.303907 18 C 4.034602 3.738784 5.724801 5.258260 2.273038 19 O 4.901557 4.670058 5.963156 5.963177 1.409533 20 H 3.487744 5.015928 4.119840 4.816076 2.268033 21 H 2.435830 3.360928 4.816336 4.119734 3.379245 22 O 4.632814 3.754889 6.548084 5.731831 3.404255 23 O 5.612425 6.035666 5.731712 6.547993 1.217120 16 17 18 19 20 16 C 0.000000 17 C 1.349323 0.000000 18 C 2.303908 1.496973 0.000000 19 O 2.356218 2.356218 1.409533 0.000000 20 H 1.090239 2.216705 3.379245 3.382988 0.000000 21 H 2.216706 1.090239 2.268033 3.382988 2.760764 22 O 3.505140 2.507178 1.217120 2.241891 4.565199 23 O 2.507178 3.505140 3.404255 2.241891 2.926550 21 22 23 21 H 0.000000 22 O 2.926549 0.000000 23 O 4.565199 4.446722 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1664388 0.7074869 0.5749655 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7280941249 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.878328897866E-01 A.U. after 11 cycles Convg = 0.5536D-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=8.48D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=9.73D-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 0.001349335 0.000001904 0.000868169 2 6 0.001349268 -0.000002092 0.000868134 3 6 0.001241605 0.000001897 0.000780549 4 6 0.000738450 0.000003977 0.000374666 5 6 0.000738379 -0.000004025 0.000374629 6 6 0.001241701 -0.000002044 0.000780586 7 1 0.000132618 0.000001006 0.000087178 8 1 0.000132604 -0.000001026 0.000087171 9 1 0.000119221 -0.000001251 0.000077760 10 1 0.000016128 -0.000003401 0.000053089 11 1 0.000016107 0.000003404 0.000053100 12 1 0.000119238 0.000001239 0.000077767 13 1 0.000061586 -0.000000168 -0.000019457 14 1 0.000061571 0.000000169 -0.000019477 15 6 -0.000854514 -0.000001406 -0.000509547 16 6 -0.001713569 0.000004667 -0.001269144 17 6 -0.001713565 -0.000004510 -0.001269140 18 6 -0.000854500 0.000001500 -0.000509537 19 8 -0.000483112 0.000000043 -0.000085549 20 1 -0.000191209 -0.000005188 -0.000140142 21 1 -0.000191206 0.000005205 -0.000140141 22 8 -0.000658068 0.000018981 -0.000260322 23 8 -0.000658069 -0.000018881 -0.000260342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713569 RMS 0.000581808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.28169 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066749 -0.724450 1.479143 2 6 0 1.066751 0.724156 1.479248 3 6 0 1.792315 1.409268 0.580995 4 6 0 2.643631 0.760969 -0.444737 5 6 0 2.643567 -0.760988 -0.444900 6 6 0 1.792290 -1.409434 0.580773 7 1 0 0.450462 -1.231891 2.237389 8 1 0 0.450444 1.231488 2.237551 9 1 0 1.798588 2.510777 0.570304 10 1 0 2.315215 1.128754 -1.456787 11 1 0 2.315016 -1.128531 -1.456996 12 1 0 1.798559 -2.510941 0.569921 13 1 0 3.698277 1.127119 -0.301950 14 1 0 3.698196 -1.127257 -0.302299 15 6 0 -1.572676 1.136575 -0.358832 16 6 0 -0.624490 0.674628 -1.421185 17 6 0 -0.624562 -0.674635 -1.421159 18 6 0 -1.572798 -1.136439 -0.358788 19 8 0 -2.140541 0.000110 0.251664 20 1 0 -0.061029 1.380263 -2.032106 21 1 0 -0.061179 -1.380353 -2.032054 22 8 0 -1.926433 -2.223219 0.059762 23 8 0 -1.926196 2.223408 0.059676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448606 0.000000 3 C 2.426081 1.342640 0.000000 4 C 2.897299 2.487896 1.482281 0.000000 5 C 2.487896 2.897300 2.546979 1.521957 0.000000 6 C 1.342640 2.426082 2.818703 2.546979 1.482282 7 H 1.101019 2.186483 3.394103 3.996909 3.496589 8 H 2.186483 1.101019 2.139253 3.496588 3.996910 9 H 3.439225 2.133959 1.101578 2.192313 3.528325 10 H 3.689542 3.216001 2.122420 1.125774 2.168607 11 H 3.215954 3.689463 3.296521 2.168609 1.125775 12 H 2.133958 3.439225 3.920230 3.528324 2.192313 13 H 3.677708 3.203120 2.119408 1.125492 2.167440 14 H 3.203170 3.677790 3.293410 2.167438 1.125491 15 C 3.715930 3.242715 3.504398 4.233876 4.624376 16 C 3.637254 3.357865 3.223255 3.411968 3.700584 17 C 3.357792 3.637240 3.767303 3.700736 3.411921 18 C 3.242674 3.715832 4.322940 4.624480 4.233923 19 O 3.509758 3.509689 4.190649 4.894097 4.894094 20 H 4.246242 3.745927 3.203752 3.196632 3.797238 21 H 3.745789 4.246225 4.247994 3.797477 3.196610 22 O 3.635944 4.434084 5.224532 5.481367 4.824697 23 O 4.434239 3.636024 3.842125 4.824571 5.481236 6 7 8 9 10 6 C 0.000000 7 H 2.139253 0.000000 8 H 3.394103 2.463379 0.000000 9 H 3.920230 4.313256 2.496755 0.000000 10 H 3.296589 4.764125 4.139572 2.507187 0.000000 11 H 2.122415 4.139531 4.764031 4.197762 2.257286 12 H 1.101578 2.496754 4.313256 5.021718 4.197840 13 H 3.293340 4.749892 4.124122 2.506822 1.801808 14 H 2.119414 4.124165 4.749990 4.195859 2.887051 15 C 4.322964 4.055007 3.292906 3.757278 4.039958 16 C 3.767224 4.263274 3.853820 3.634388 2.974788 17 C 3.223172 3.853724 4.263227 4.470395 3.449025 18 C 3.504443 3.292845 4.054820 5.052884 4.631776 19 O 4.190738 3.489158 3.489017 4.682063 4.903713 20 H 4.247863 5.031258 4.302757 3.392459 2.457801 21 H 3.203600 4.302553 5.031203 5.037052 3.503398 22 O 3.842213 3.372598 4.725178 6.045424 5.614911 23 O 5.224579 4.725466 3.372753 3.770588 4.635461 11 12 13 14 15 11 H 0.000000 12 H 2.507225 0.000000 13 H 2.887126 4.195780 0.000000 14 H 1.801808 2.506785 2.254375 0.000000 15 C 4.631503 5.052938 5.271268 5.736743 0.000000 16 C 3.448675 4.470293 4.488179 4.815008 1.497012 17 C 2.974631 3.634273 4.815172 4.488090 2.303896 18 C 4.039952 3.757367 5.736825 5.271304 2.273015 19 O 4.903604 4.682219 5.972305 5.972325 1.409514 20 H 3.502912 5.036873 4.146072 4.838560 2.268106 21 H 2.457724 3.392216 4.838820 4.145962 3.379234 22 O 4.635600 3.770758 6.556902 5.741835 3.404200 23 O 5.614594 6.045512 5.741718 6.556810 1.217100 16 17 18 19 20 16 C 0.000000 17 C 1.349263 0.000000 18 C 2.303897 1.497012 0.000000 19 O 2.356227 2.356227 1.409514 0.000000 20 H 1.090244 2.216625 3.379234 3.383016 0.000000 21 H 2.216626 1.090244 2.268106 3.383015 2.760616 22 O 3.505107 2.507211 1.217100 2.241843 4.565164 23 O 2.507211 3.505107 3.404200 2.241843 2.926653 21 22 23 21 H 0.000000 22 O 2.926652 0.000000 23 O 4.565164 4.446627 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1636440 0.7021686 0.5721326 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1652070281 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.882013536553E-01 A.U. after 11 cycles Convg = 0.5246D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.21D-03 Max=3.13D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.10D-04 Max=7.66D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=2.57D-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 0.001321714 0.000001474 0.000857666 2 6 0.001321638 -0.000001657 0.000857621 3 6 0.001173159 0.000000341 0.000736775 4 6 0.000692648 0.000003792 0.000351219 5 6 0.000692567 -0.000003842 0.000351176 6 6 0.001173264 -0.000000482 0.000736825 7 1 0.000131387 0.000001019 0.000086683 8 1 0.000131372 -0.000001037 0.000086675 9 1 0.000110610 -0.000001018 0.000071617 10 1 0.000015767 -0.000002958 0.000050009 11 1 0.000015741 0.000002962 0.000050021 12 1 0.000110628 0.000001006 0.000071626 13 1 0.000057572 -0.000000358 -0.000018020 14 1 0.000057554 0.000000357 -0.000018046 15 6 -0.000816714 -0.000001787 -0.000489109 16 6 -0.001629506 0.000004668 -0.001197352 17 6 -0.001629500 -0.000004512 -0.001197350 18 6 -0.000816709 0.000001881 -0.000489103 19 8 -0.000461144 0.000000038 -0.000091703 20 1 -0.000182193 -0.000004992 -0.000131771 21 1 -0.000182191 0.000005009 -0.000131772 22 8 -0.000643830 0.000016612 -0.000271837 23 8 -0.000643836 -0.000016515 -0.000271850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629506 RMS 0.000556862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 8.54052 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077713 -0.724445 1.486257 2 6 0 1.077713 0.724149 1.486362 3 6 0 1.801853 1.409273 0.587041 4 6 0 2.649265 0.760963 -0.441879 5 6 0 2.649199 -0.760983 -0.442043 6 6 0 1.801829 -1.409440 0.586819 7 1 0 0.463427 -1.231846 2.246125 8 1 0 0.463407 1.231440 2.246287 9 1 0 1.809205 2.510768 0.577199 10 1 0 2.316437 1.128637 -1.452555 11 1 0 2.316235 -1.128414 -1.452763 12 1 0 1.809178 -2.510934 0.576817 13 1 0 3.704449 1.127207 -0.303573 14 1 0 3.704367 -1.127346 -0.303925 15 6 0 -1.579397 1.136564 -0.362819 16 6 0 -0.637750 0.674601 -1.431013 17 6 0 -0.637822 -0.674607 -1.430988 18 6 0 -1.579519 -1.136427 -0.362775 19 8 0 -2.143464 0.000110 0.251166 20 1 0 -0.078113 1.380204 -2.045483 21 1 0 -0.078262 -1.380294 -2.045431 22 8 0 -1.930463 -2.223178 0.058052 23 8 0 -1.930225 2.223369 0.057966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448595 0.000000 3 C 2.426051 1.342591 0.000000 4 C 2.897227 2.487819 1.482258 0.000000 5 C 2.487819 2.897228 2.546962 1.521946 0.000000 6 C 1.342591 2.426051 2.818713 2.546962 1.482258 7 H 1.101000 2.186436 3.394032 3.996816 3.496507 8 H 2.186436 1.101000 2.139196 3.496506 3.996818 9 H 3.439197 2.133932 1.101564 2.192268 3.528286 10 H 3.688491 3.214853 2.122146 1.125799 2.168531 11 H 3.214804 3.688411 3.296246 2.168534 1.125800 12 H 2.133932 3.439197 3.920227 3.528285 2.192268 13 H 3.678567 3.204070 2.119581 1.125468 2.167484 14 H 3.204121 3.678650 3.293601 2.167482 1.125467 15 C 3.733989 3.263402 3.522706 4.246046 4.635514 16 C 3.662050 3.384722 3.250223 3.433702 3.720618 17 C 3.384651 3.662036 3.790384 3.720771 3.433654 18 C 3.263362 3.733890 4.337790 4.635619 4.246092 19 O 3.525111 3.525042 4.202865 4.901985 4.901981 20 H 4.270676 3.773628 3.235012 3.223910 3.820201 21 H 3.773491 4.270658 4.271583 3.820440 3.223887 22 O 3.651724 4.447014 5.234951 5.488983 4.833365 23 O 4.447169 3.651803 3.856304 4.833240 5.488852 6 7 8 9 10 6 C 0.000000 7 H 2.139196 0.000000 8 H 3.394032 2.463286 0.000000 9 H 3.920227 4.313189 2.496739 0.000000 10 H 3.296316 4.762957 4.138323 2.507483 0.000000 11 H 2.122141 4.138281 4.762861 4.197793 2.257050 12 H 1.101564 2.496739 4.313188 5.021703 4.197873 13 H 3.293530 4.750823 4.125167 2.506382 1.801871 14 H 2.119587 4.125211 4.750923 4.195699 2.887067 15 C 4.337815 4.072970 3.315039 3.775539 4.045382 16 C 3.790306 4.285846 3.878808 3.659510 2.988952 17 C 3.250141 3.878714 4.285798 4.490809 3.461185 18 C 3.522752 3.314980 4.072781 5.066462 4.636444 19 O 4.202955 3.506203 3.506060 4.693963 4.905808 20 H 4.271453 5.053115 4.328356 3.423245 2.479662 21 H 3.234862 4.328154 5.053058 5.057774 3.518639 22 O 3.856393 3.391329 4.738499 6.055153 5.617184 23 O 5.234999 4.738789 3.391482 3.786230 4.638346 11 12 13 14 15 11 H 0.000000 12 H 2.507521 0.000000 13 H 2.887144 4.195618 0.000000 14 H 1.801871 2.506344 2.254553 0.000000 15 C 4.636167 5.066518 5.284187 5.748645 0.000000 16 C 3.460832 4.490710 4.508954 4.834389 1.497047 17 C 2.988790 3.659397 4.834555 4.508863 2.303885 18 C 4.045372 3.775629 5.748728 5.284221 2.272992 19 O 4.905696 4.694121 5.981319 5.981338 1.409495 20 H 3.518151 5.057597 4.172055 4.860863 2.268165 21 H 2.479579 3.423005 4.861125 4.171943 3.379225 22 O 4.638482 3.786402 6.565675 5.751798 3.404152 23 O 5.616865 6.055243 5.751682 6.565583 1.217080 16 17 18 19 20 16 C 0.000000 17 C 1.349208 0.000000 18 C 2.303885 1.497047 0.000000 19 O 2.356235 2.356234 1.409495 0.000000 20 H 1.090248 2.216558 3.379225 3.383036 0.000000 21 H 2.216558 1.090248 2.268165 3.383036 2.760498 22 O 3.505075 2.507236 1.217080 2.241802 4.565132 23 O 2.507236 3.505075 3.404152 2.241802 2.926729 21 22 23 21 H 0.000000 22 O 2.926729 0.000000 23 O 4.565132 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): 1.1608742 0.6968936 0.5692997 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.6055238161 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.885536819731E-01 A.U. after 11 cycles Convg = 0.5664D-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=8.47D-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 0.001290637 0.000000970 0.000842486 2 6 0.001290551 -0.000001147 0.000842430 3 6 0.001109581 -0.000000953 0.000695892 4 6 0.000650201 0.000003642 0.000329218 5 6 0.000650104 -0.000003695 0.000329165 6 6 0.001109693 0.000000819 0.000695952 7 1 0.000129563 0.000001039 0.000085555 8 1 0.000129546 -0.000001056 0.000085545 9 1 0.000102885 -0.000000845 0.000066131 10 1 0.000015299 -0.000002581 0.000047174 11 1 0.000015267 0.000002587 0.000047186 12 1 0.000102904 0.000000834 0.000066141 13 1 0.000053829 -0.000000524 -0.000016820 14 1 0.000053809 0.000000519 -0.000016851 15 6 -0.000780395 -0.000002129 -0.000468786 16 6 -0.001548123 0.000004625 -0.001128191 17 6 -0.001548120 -0.000004472 -0.001128190 18 6 -0.000780387 0.000002221 -0.000468786 19 8 -0.000441006 0.000000036 -0.000097122 20 1 -0.000173333 -0.000004797 -0.000123703 21 1 -0.000173330 0.000004814 -0.000123704 22 8 -0.000629583 0.000014485 -0.000280357 23 8 -0.000629592 -0.000014391 -0.000280363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548123 RMS 0.000532633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 8.79936 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.088897 -0.724440 1.493556 2 6 0 1.088896 0.724142 1.493660 3 6 0 1.811301 1.409273 0.593015 4 6 0 2.654804 0.760957 -0.439077 5 6 0 2.654737 -0.760978 -0.439241 6 6 0 1.811278 -1.409441 0.592793 7 1 0 0.476756 -1.231805 2.255149 8 1 0 0.476734 1.231397 2.255309 9 1 0 1.819553 2.510754 0.583870 10 1 0 2.317683 1.128540 -1.448383 11 1 0 2.317477 -1.128316 -1.448591 12 1 0 1.819529 -2.510921 0.583489 13 1 0 3.710509 1.127277 -0.305166 14 1 0 3.710424 -1.127417 -0.305522 15 6 0 -1.586119 1.136553 -0.366814 16 6 0 -0.650926 0.674577 -1.440701 17 6 0 -0.650998 -0.674581 -1.440675 18 6 0 -1.586241 -1.136416 -0.366771 19 8 0 -2.146395 0.000111 0.250611 20 1 0 -0.095104 1.380159 -2.058652 21 1 0 -0.095253 -1.380247 -2.058600 22 8 0 -1.934585 -2.223145 0.056214 23 8 0 -1.934347 2.223336 0.056128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448582 0.000000 3 C 2.426020 1.342548 0.000000 4 C 2.897161 2.487749 1.482236 0.000000 5 C 2.487749 2.897162 2.546944 1.521935 0.000000 6 C 1.342548 2.426020 2.818714 2.546943 1.482236 7 H 1.100981 2.186392 3.393964 3.996730 3.496430 8 H 2.186392 1.100981 2.139143 3.496429 3.996731 9 H 3.439167 2.133908 1.101551 2.192225 3.528246 10 H 3.687608 3.213888 2.121919 1.125818 2.168467 11 H 3.213837 3.687526 3.296016 2.168470 1.125819 12 H 2.133908 3.439167 3.920214 3.528245 2.192225 13 H 3.679281 3.204863 2.119726 1.125449 2.167518 14 H 3.204915 3.679366 3.293756 2.167516 1.125448 15 C 3.752331 3.284381 3.540920 4.258136 4.646583 16 C 3.687017 3.411731 3.276940 3.455222 3.740475 17 C 3.411661 3.687002 3.813300 3.740628 3.455173 18 C 3.284342 3.752231 4.352587 4.646689 4.258181 19 O 3.540762 3.540692 4.215013 4.909793 4.909788 20 H 4.295274 3.801466 3.265971 3.250912 3.842992 21 H 3.801330 4.295255 4.295047 3.843231 3.250887 22 O 3.667903 4.460291 5.245405 5.496605 4.842033 23 O 4.460447 3.667981 3.870508 4.841909 5.496473 6 7 8 9 10 6 C 0.000000 7 H 2.139143 0.000000 8 H 3.393964 2.463202 0.000000 9 H 3.920214 4.313123 2.496724 0.000000 10 H 3.296088 4.761974 4.137271 2.507728 0.000000 11 H 2.121913 4.137227 4.761875 4.197816 2.256856 12 H 1.101550 2.496723 4.313123 5.021676 4.197897 13 H 3.293683 4.751593 4.126036 2.506014 1.801918 14 H 2.119732 4.126081 4.751695 4.195557 2.887075 15 C 4.352613 4.091365 3.337648 3.793525 4.050868 16 C 3.813224 4.308743 3.904120 3.684250 3.003128 17 C 3.276860 3.904029 4.308693 4.510961 3.473381 18 C 3.540966 3.337591 4.091175 5.079863 4.641178 19 O 4.215103 3.523735 3.523590 4.705649 4.907945 20 H 4.294919 5.075260 4.354239 3.453561 2.501456 21 H 3.265823 4.354040 5.075201 5.078289 3.533926 22 O 3.870597 3.410665 4.752299 6.064798 5.619554 23 O 5.245454 4.752590 3.410815 3.801696 4.641324 11 12 13 14 15 11 H 0.000000 12 H 2.507767 0.000000 13 H 2.887154 4.195474 0.000000 14 H 1.801918 2.505975 2.254694 0.000000 15 C 4.640898 5.079920 5.296995 5.760442 0.000000 16 C 3.473025 4.510864 4.529513 4.853575 1.497077 17 C 3.002962 3.684140 4.853742 4.529419 2.303874 18 C 4.050853 3.793617 5.760526 5.297027 2.272969 19 O 4.907828 4.705809 5.990218 5.990236 1.409477 20 H 3.533436 5.078114 4.197779 4.882976 2.268212 21 H 2.501369 3.453325 4.883239 4.197664 3.379216 22 O 4.641456 3.801869 6.574420 5.761736 3.404108 23 O 5.619231 6.064890 5.761621 6.574327 1.217062 16 17 18 19 20 16 C 0.000000 17 C 1.349159 0.000000 18 C 2.303874 1.497077 0.000000 19 O 2.356240 2.356240 1.409477 0.000000 20 H 1.090251 2.216500 3.379217 3.383049 0.000000 21 H 2.216501 1.090251 2.268212 3.383049 2.760406 22 O 3.505043 2.507253 1.217062 2.241767 4.565101 23 O 2.507253 3.505043 3.404108 2.241767 2.926783 21 22 23 21 H 0.000000 22 O 2.926783 0.000000 23 O 4.565101 4.446481 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1581356 0.6916610 0.5664650 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0491381139 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.888903236584E-01 A.U. after 11 cycles Convg = 0.5291D-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=2.41D-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 0.001256505 0.000000435 0.000823206 2 6 0.001256412 -0.000000605 0.000823144 3 6 0.001050255 -0.000002037 0.000657451 4 6 0.000610940 0.000003522 0.000308634 5 6 0.000610827 -0.000003579 0.000308570 6 6 0.001050375 0.000001909 0.000657524 7 1 0.000127205 0.000001063 0.000083872 8 1 0.000127186 -0.000001079 0.000083861 9 1 0.000095923 -0.000000719 0.000061205 10 1 0.000014778 -0.000002264 0.000044555 11 1 0.000014743 0.000002272 0.000044568 12 1 0.000095945 0.000000708 0.000061217 13 1 0.000050346 -0.000000665 -0.000015795 14 1 0.000050324 0.000000658 -0.000015830 15 6 -0.000745420 -0.000002423 -0.000448589 16 6 -0.001469284 0.000004542 -0.001061543 17 6 -0.001469282 -0.000004392 -0.001061548 18 6 -0.000745409 0.000002507 -0.000448593 19 8 -0.000422582 0.000000039 -0.000101858 20 1 -0.000164644 -0.000004605 -0.000115934 21 1 -0.000164642 0.000004621 -0.000115935 22 8 -0.000615244 0.000012602 -0.000286093 23 8 -0.000615256 -0.000012509 -0.000286090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469284 RMS 0.000509034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.05819 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100283 -0.724433 1.501013 2 6 0 1.100281 0.724134 1.501117 3 6 0 1.820675 1.409269 0.598924 4 6 0 2.660261 0.760952 -0.436327 5 6 0 2.660193 -0.760973 -0.436492 6 6 0 1.820653 -1.409438 0.598703 7 1 0 0.490413 -1.231768 2.264419 8 1 0 0.490389 1.231358 2.264578 9 1 0 1.829672 2.510736 0.590343 10 1 0 2.318949 1.128462 -1.444265 11 1 0 2.318738 -1.128237 -1.444472 12 1 0 1.829650 -2.510904 0.589964 13 1 0 3.716468 1.127331 -0.306740 14 1 0 3.716382 -1.127471 -0.307100 15 6 0 -1.592845 1.136543 -0.370816 16 6 0 -0.664017 0.674556 -1.450244 17 6 0 -0.664090 -0.674559 -1.450218 18 6 0 -1.592967 -1.136405 -0.370772 19 8 0 -2.149341 0.000111 0.249997 20 1 0 -0.111992 1.380126 -2.071606 21 1 0 -0.112141 -1.380211 -2.071554 22 8 0 -1.938802 -2.223118 0.054255 23 8 0 -1.938564 2.223310 0.054169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448567 0.000000 3 C 2.425988 1.342509 0.000000 4 C 2.897100 2.487686 1.482216 0.000000 5 C 2.487686 2.897101 2.546924 1.521924 0.000000 6 C 1.342509 2.425988 2.818707 2.546924 1.482216 7 H 1.100963 2.186349 3.393899 3.996649 3.496357 8 H 2.186349 1.100962 2.139093 3.496357 3.996650 9 H 3.439135 2.133885 1.101537 2.192184 3.528205 10 H 3.686873 3.213084 2.121733 1.125832 2.168414 11 H 3.213032 3.686789 3.295826 2.168416 1.125833 12 H 2.133885 3.439135 3.920194 3.528205 2.192184 13 H 3.679868 3.205519 2.119846 1.125434 2.167543 14 H 3.205572 3.679956 3.293878 2.167541 1.125433 15 C 3.770930 3.305623 3.559058 4.270161 4.657597 16 C 3.712121 3.438857 3.303421 3.476538 3.760161 17 C 3.438788 3.712105 3.836063 3.760315 3.476487 18 C 3.305585 3.770830 4.367347 4.657704 4.270204 19 O 3.556692 3.556621 4.227115 4.917539 4.917533 20 H 4.319999 3.829397 3.296632 3.277636 3.865606 21 H 3.829263 4.319978 4.318383 3.865845 3.277609 22 O 3.684453 4.473894 5.255908 5.504245 4.850717 23 O 4.474051 3.684530 3.884752 4.850594 5.504113 6 7 8 9 10 6 C 0.000000 7 H 2.139093 0.000000 8 H 3.393899 2.463126 0.000000 9 H 3.920194 4.313060 2.496708 0.000000 10 H 3.295900 4.761152 4.136392 2.507928 0.000000 11 H 2.121727 4.136347 4.761051 4.197831 2.256699 12 H 1.101537 2.496708 4.313060 5.021640 4.197915 13 H 3.293804 4.752225 4.126753 2.505707 1.801950 14 H 2.119852 4.126799 4.752330 4.195430 2.887075 15 C 4.367375 4.110149 3.360678 3.811280 4.056414 16 C 3.835988 4.331917 3.929705 3.708644 3.017309 17 C 3.303343 3.929617 4.331865 4.530876 3.485604 18 C 3.559105 3.360625 4.109957 5.093117 4.645976 19 O 4.227207 3.541711 3.541565 4.717162 4.910124 20 H 4.318256 5.097646 4.380353 3.483434 2.523166 21 H 3.296486 4.380157 5.097586 5.098608 3.549243 22 O 3.884842 3.430551 4.766540 6.074386 5.622019 23 O 5.255958 4.766833 3.430698 3.817028 4.644396 11 12 13 14 15 11 H 0.000000 12 H 2.507968 0.000000 13 H 2.887156 4.195344 0.000000 14 H 1.801950 2.505667 2.254802 0.000000 15 C 4.645692 5.093176 5.309708 5.772150 0.000000 16 C 3.485244 4.530782 4.549864 4.872574 1.497103 17 C 3.017138 3.708537 4.872744 4.549767 2.303863 18 C 4.056395 3.811374 5.772236 5.309739 2.272948 19 O 4.910003 4.717324 5.999025 5.999042 1.409459 20 H 3.548751 5.098435 4.223241 4.904893 2.268248 21 H 2.523072 3.483202 4.905159 4.223122 3.379209 22 O 4.644523 3.817202 6.583153 5.771666 3.404070 23 O 5.621692 6.074479 5.771552 6.583059 1.217044 16 17 18 19 20 16 C 0.000000 17 C 1.349114 0.000000 18 C 2.303863 1.497104 0.000000 19 O 2.356243 2.356243 1.409459 0.000000 20 H 1.090253 2.216453 3.379209 3.383057 0.000000 21 H 2.216453 1.090253 2.268248 3.383057 2.760337 22 O 3.505012 2.507263 1.217044 2.241738 4.565073 23 O 2.507263 3.505012 3.404070 2.241738 2.926815 21 22 23 21 H 0.000000 22 O 2.926815 0.000000 23 O 4.565073 4.446428 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1554337 0.6864697 0.5636269 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4960947641 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.892116781216E-01 A.U. after 11 cycles Convg = 0.5043D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.94D-04 Max=7.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.48D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-05 Max=2.37D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.11D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=8.44D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=7.62D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001219703 -0.000000100 0.000800380 2 6 0.001219602 -0.000000062 0.000800307 3 6 0.000994664 -0.000002946 0.000621107 4 6 0.000574695 0.000003423 0.000289418 5 6 0.000574566 -0.000003482 0.000289342 6 6 0.000994791 0.000002823 0.000621188 7 1 0.000124373 0.000001088 0.000081715 8 1 0.000124350 -0.000001104 0.000081702 9 1 0.000089618 -0.000000629 0.000056754 10 1 0.000014252 -0.000001994 0.000042127 11 1 0.000014211 0.000002004 0.000042141 12 1 0.000089642 0.000000619 0.000056769 13 1 0.000047110 -0.000000781 -0.000014885 14 1 0.000047084 0.000000772 -0.000014925 15 6 -0.000711708 -0.000002675 -0.000428518 16 6 -0.001392902 0.000004429 -0.000997336 17 6 -0.001392898 -0.000004283 -0.000997338 18 6 -0.000711699 0.000002759 -0.000428526 19 8 -0.000405725 0.000000035 -0.000105951 20 1 -0.000156140 -0.000004416 -0.000108464 21 1 -0.000156139 0.000004432 -0.000108465 22 8 -0.000600720 0.000010933 -0.000289276 23 8 -0.000600732 -0.000010845 -0.000289268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392902 RMS 0.000486006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.31703 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111852 -0.724427 1.508603 2 6 0 1.111850 0.724126 1.508706 3 6 0 1.829991 1.409262 0.604773 4 6 0 2.665649 0.760946 -0.433625 5 6 0 2.665580 -0.760968 -0.433790 6 6 0 1.829970 -1.409433 0.604553 7 1 0 0.504364 -1.231735 2.273897 8 1 0 0.504338 1.231323 2.274054 9 1 0 1.839597 2.510715 0.596641 10 1 0 2.320235 1.128400 -1.440195 11 1 0 2.320019 -1.128174 -1.440401 12 1 0 1.839577 -2.510884 0.596264 13 1 0 3.722343 1.127370 -0.308301 14 1 0 3.722255 -1.127512 -0.308665 15 6 0 -1.599579 1.136534 -0.374820 16 6 0 -0.677023 0.674537 -1.459641 17 6 0 -0.677096 -0.674538 -1.459615 18 6 0 -1.599701 -1.136395 -0.374776 19 8 0 -2.152311 0.000111 0.249326 20 1 0 -0.128768 1.380102 -2.084339 21 1 0 -0.128916 -1.380186 -2.084287 22 8 0 -1.943116 -2.223097 0.052186 23 8 0 -1.942879 2.223289 0.052100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448553 0.000000 3 C 2.425956 1.342473 0.000000 4 C 2.897044 2.487628 1.482197 0.000000 5 C 2.487629 2.897045 2.546904 1.521914 0.000000 6 C 1.342473 2.425956 2.818695 2.546904 1.482197 7 H 1.100944 2.186309 3.393837 3.996574 3.496290 8 H 2.186309 1.100944 2.139046 3.496290 3.996575 9 H 3.439103 2.133865 1.101524 2.192145 3.528164 10 H 3.686268 3.212421 2.121584 1.125840 2.168369 11 H 3.212368 3.686180 3.295671 2.168372 1.125841 12 H 2.133864 3.439103 3.920168 3.528164 2.192145 13 H 3.680347 3.206056 2.119944 1.125423 2.167560 14 H 3.206111 3.680437 3.293973 2.167558 1.125422 15 C 3.789765 3.327101 3.577141 4.282136 4.668572 16 C 3.737332 3.466066 3.329677 3.497661 3.779687 17 C 3.465999 3.737314 3.858679 3.779843 3.497608 18 C 3.327064 3.789664 4.382085 4.668680 4.282178 19 O 3.572884 3.572812 4.239196 4.925244 4.925237 20 H 4.344815 3.857384 3.326997 3.304085 3.888042 21 H 3.857252 4.344794 4.341588 3.888281 3.304055 22 O 3.701350 4.487805 5.266472 5.511918 4.859431 23 O 4.487963 3.701427 3.899055 4.859310 5.511784 6 7 8 9 10 6 C 0.000000 7 H 2.139046 0.000000 8 H 3.393837 2.463058 0.000000 9 H 3.920168 4.312999 2.496692 0.000000 10 H 3.295748 4.760473 4.135665 2.508089 0.000000 11 H 2.121578 4.135618 4.760368 4.197840 2.256574 12 H 1.101524 2.496692 4.312999 5.021599 4.197927 13 H 3.293896 4.752737 4.127338 2.505454 1.801969 14 H 2.119951 4.127386 4.752845 4.195316 2.887067 15 C 4.382114 4.129283 3.384079 3.828843 4.062024 16 C 3.858606 4.355325 3.955516 3.732723 3.031490 17 C 3.329601 3.955431 4.355271 4.550579 3.497850 18 C 3.577189 3.384029 4.129088 5.106254 4.650840 19 O 4.239288 3.560093 3.559943 4.728540 4.912351 20 H 4.341463 5.120232 4.406649 3.512890 2.544778 21 H 3.326853 4.406456 5.120169 5.118743 3.564576 22 O 3.899146 3.450936 4.781187 6.083940 5.624580 23 O 5.266523 4.781482 3.451079 3.832265 4.647566 11 12 13 14 15 11 H 0.000000 12 H 2.508130 0.000000 13 H 2.887152 4.195228 0.000000 14 H 1.801969 2.505413 2.254882 0.000000 15 C 4.650550 5.106316 5.322346 5.783788 0.000000 16 C 3.497485 4.550487 4.570019 4.891398 1.497126 17 C 3.031312 3.732620 4.891570 4.569919 2.303852 18 C 4.061998 3.828939 5.783874 5.322374 2.272928 19 O 4.912224 4.728704 6.007764 6.007780 1.409442 20 H 3.564080 5.118573 4.248440 4.926614 2.268274 21 H 2.544678 3.512663 4.926882 4.248317 3.379202 22 O 4.647687 3.832442 6.591890 5.781605 3.404037 23 O 5.624248 6.084035 5.781493 6.591795 1.217026 16 17 18 19 20 16 C 0.000000 17 C 1.349074 0.000000 18 C 2.303853 1.497127 0.000000 19 O 2.356245 2.356245 1.409442 0.000000 20 H 1.090254 2.216413 3.379202 3.383060 0.000000 21 H 2.216414 1.090254 2.268274 3.383060 2.760288 22 O 3.504981 2.507267 1.217026 2.241714 4.565046 23 O 2.507267 3.504981 3.404037 2.241714 2.926830 21 22 23 21 H 0.000000 22 O 2.926830 0.000000 23 O 4.565046 4.446386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1527736 0.6813183 0.5607838 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9463972899 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.895181123291E-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=3.48D+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=8.07D-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 0.001180607 -0.000000627 0.000774531 2 6 0.001180496 0.000000471 0.000774450 3 6 0.000942361 -0.000003710 0.000586574 4 6 0.000541292 0.000003341 0.000271520 5 6 0.000541145 -0.000003403 0.000271432 6 6 0.000942497 0.000003594 0.000586664 7 1 0.000121128 0.000001112 0.000079159 8 1 0.000121103 -0.000001126 0.000079144 9 1 0.000083879 -0.000000566 0.000052712 10 1 0.000013757 -0.000001768 0.000039864 11 1 0.000013711 0.000001781 0.000039879 12 1 0.000083905 0.000000557 0.000052729 13 1 0.000044109 -0.000000877 -0.000014045 14 1 0.000044080 0.000000866 -0.000014091 15 6 -0.000679164 -0.000002876 -0.000408619 16 6 -0.001318924 0.000004297 -0.000935520 17 6 -0.001318923 -0.000004155 -0.000935527 18 6 -0.000679156 0.000002960 -0.000408627 19 8 -0.000390312 0.000000031 -0.000109412 20 1 -0.000147840 -0.000004233 -0.000101294 21 1 -0.000147838 0.000004249 -0.000101295 22 8 -0.000585951 0.000009478 -0.000290119 23 8 -0.000585963 -0.000009395 -0.000290109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318924 RMS 0.000463511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.57587 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123590 -0.724420 1.516303 2 6 0 1.123586 0.724118 1.516405 3 6 0 1.839262 1.409254 0.610567 4 6 0 2.670982 0.760941 -0.430964 5 6 0 2.670911 -0.760963 -0.431131 6 6 0 1.839243 -1.409425 0.610348 7 1 0 0.518579 -1.231705 2.283546 8 1 0 0.518550 1.231292 2.283701 9 1 0 1.849359 2.510692 0.602785 10 1 0 2.321547 1.128353 -1.436166 11 1 0 2.321324 -1.128125 -1.436371 12 1 0 1.849342 -2.510863 0.602410 13 1 0 3.728148 1.127396 -0.309850 14 1 0 3.728058 -1.127540 -0.310220 15 6 0 -1.606325 1.136524 -0.378825 16 6 0 -0.689944 0.674519 -1.468891 17 6 0 -0.690016 -0.674519 -1.468865 18 6 0 -1.606447 -1.136384 -0.378781 19 8 0 -2.155316 0.000111 0.248594 20 1 0 -0.145426 1.380088 -2.096847 21 1 0 -0.145574 -1.380170 -2.096795 22 8 0 -1.947531 -2.223081 0.050013 23 8 0 -1.947294 2.223274 0.049927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448538 0.000000 3 C 2.425924 1.342440 0.000000 4 C 2.896994 2.487577 1.482179 0.000000 5 C 2.487577 2.896994 2.546883 1.521904 0.000000 6 C 1.342440 2.425924 2.818679 2.546883 1.482179 7 H 1.100926 2.186271 3.393777 3.996504 3.496227 8 H 2.186271 1.100925 2.139001 3.496227 3.996505 9 H 3.439070 2.133845 1.101512 2.192107 3.528124 10 H 3.685775 3.211883 2.121466 1.125845 2.168332 11 H 3.211827 3.685684 3.295547 2.168335 1.125846 12 H 2.133845 3.439070 3.920138 3.528123 2.192107 13 H 3.680731 3.206491 2.120024 1.125415 2.167570 14 H 3.206548 3.680825 3.294043 2.167567 1.125414 15 C 3.808813 3.348789 3.595184 4.294082 4.679524 16 C 3.762621 3.493328 3.355721 3.518605 3.799066 17 C 3.493263 3.762602 3.881159 3.799223 3.518551 18 C 3.348755 3.808711 4.396816 4.679633 4.294121 19 O 3.589324 3.589251 4.251277 4.932931 4.932923 20 H 4.369692 3.885393 3.357071 3.330264 3.910302 21 H 3.885262 4.369669 4.364661 3.910541 3.330232 22 O 3.718571 4.502005 5.277109 5.519637 4.868193 23 O 4.502164 3.718646 3.913432 4.868074 5.519502 6 7 8 9 10 6 C 0.000000 7 H 2.139001 0.000000 8 H 3.393778 2.462997 0.000000 9 H 3.920138 4.312942 2.496676 0.000000 10 H 3.295626 4.759918 4.135069 2.508215 0.000000 11 H 2.121460 4.135021 4.759809 4.197845 2.256478 12 H 1.101512 2.496676 4.312942 5.021555 4.197935 13 H 3.293963 4.753146 4.127810 2.505247 1.801976 14 H 2.120030 4.127860 4.753257 4.195214 2.887053 15 C 4.396847 4.148728 3.407802 3.846251 4.067704 16 C 3.881088 4.378927 3.981507 3.756518 3.045671 17 C 3.355647 3.981425 4.378870 4.570090 3.510117 18 C 3.595233 3.407757 4.148531 5.119300 4.655773 19 O 4.251371 3.578842 3.578690 4.739819 4.914635 20 H 4.364538 5.142976 4.433080 3.541954 2.566286 21 H 3.356929 4.432891 5.142911 5.138705 3.579916 22 O 3.913523 3.471771 4.796208 6.093483 5.627242 23 O 5.277161 4.796505 3.471910 3.847444 4.650841 11 12 13 14 15 11 H 0.000000 12 H 2.508258 0.000000 13 H 2.887141 4.195123 0.000000 14 H 1.801976 2.505204 2.254936 0.000000 15 C 4.655477 5.119364 5.334927 5.795372 0.000000 16 C 3.509746 4.570002 4.589990 4.910058 1.497146 17 C 3.045486 3.756419 4.910233 4.589887 2.303842 18 C 4.067671 3.846349 5.795460 5.334952 2.272909 19 O 4.914502 4.739985 6.016459 6.016473 1.409425 20 H 3.579415 5.138539 4.273381 4.948141 2.268292 21 H 2.566178 3.541732 4.948412 4.273253 3.379196 22 O 4.650955 3.847623 6.600646 5.791570 3.404008 23 O 5.626905 6.093581 5.791461 6.600551 1.217010 16 17 18 19 20 16 C 0.000000 17 C 1.349038 0.000000 18 C 2.303842 1.497147 0.000000 19 O 2.356246 2.356246 1.409425 0.000000 20 H 1.090255 2.216382 3.379196 3.383059 0.000000 21 H 2.216382 1.090255 2.268292 3.383059 2.760257 22 O 3.504951 2.507265 1.217010 2.241694 4.565021 23 O 2.507265 3.504951 3.404008 2.241694 2.926829 21 22 23 21 H 0.000000 22 O 2.926830 0.000000 23 O 4.565021 4.446355 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501603 0.6762051 0.5579341 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.4000155404 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.898099753572E-01 A.U. after 11 cycles Convg = 0.5201D-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 0.001139582 -0.000001120 0.000746173 2 6 0.001139460 0.000000972 0.000746081 3 6 0.000892983 -0.000004347 0.000553630 4 6 0.000510566 0.000003272 0.000254885 5 6 0.000510401 -0.000003336 0.000254785 6 6 0.000893127 0.000004237 0.000553729 7 1 0.000117523 0.000001134 0.000076269 8 1 0.000117497 -0.000001147 0.000076255 9 1 0.000078626 -0.000000524 0.000049015 10 1 0.000013318 -0.000001576 0.000037749 11 1 0.000013265 0.000001591 0.000037766 12 1 0.000078653 0.000000515 0.000049034 13 1 0.000041333 -0.000000954 -0.000013241 14 1 0.000041301 0.000000940 -0.000013295 15 6 -0.000647743 -0.000003043 -0.000388927 16 6 -0.001247348 0.000004147 -0.000876092 17 6 -0.001247342 -0.000004009 -0.000876095 18 6 -0.000647734 0.000003124 -0.000388933 19 8 -0.000376190 0.000000029 -0.000112255 20 1 -0.000139756 -0.000004055 -0.000094426 21 1 -0.000139755 0.000004070 -0.000094428 22 8 -0.000570877 0.000008209 -0.000288850 23 8 -0.000570891 -0.000008128 -0.000288831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247348 RMS 0.000441532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.83471 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135479 -0.724413 1.524090 2 6 0 1.135474 0.724109 1.524191 3 6 0 1.848502 1.409243 0.616309 4 6 0 2.676276 0.760936 -0.428341 5 6 0 2.676204 -0.760958 -0.428508 6 6 0 1.848484 -1.409416 0.616092 7 1 0 0.533027 -1.231679 2.293330 8 1 0 0.532995 1.231264 2.293483 9 1 0 1.858986 2.510668 0.608792 10 1 0 2.322891 1.128318 -1.432171 11 1 0 2.322660 -1.128089 -1.432376 12 1 0 1.858973 -2.510840 0.608419 13 1 0 3.733898 1.127411 -0.311387 14 1 0 3.733805 -1.127557 -0.311764 15 6 0 -1.613087 1.136516 -0.382828 16 6 0 -0.702780 0.674503 -1.477992 17 6 0 -0.702852 -0.674502 -1.477966 18 6 0 -1.613209 -1.136375 -0.382784 19 8 0 -2.158363 0.000112 0.247804 20 1 0 -0.161960 1.380081 -2.109126 21 1 0 -0.162109 -1.380161 -2.109074 22 8 0 -1.952049 -2.223070 0.047745 23 8 0 -1.951812 2.223263 0.047660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448522 0.000000 3 C 2.425893 1.342411 0.000000 4 C 2.896947 2.487530 1.482163 0.000000 5 C 2.487531 2.896948 2.546863 1.521894 0.000000 6 C 1.342411 2.425893 2.818659 2.546862 1.482163 7 H 1.100907 2.186235 3.393721 3.996439 3.496168 8 H 2.186235 1.100907 2.138959 3.496167 3.996440 9 H 3.439038 2.133827 1.101500 2.192070 3.528084 10 H 3.685382 3.211451 2.121376 1.125845 2.168302 11 H 3.211393 3.685287 3.295450 2.168305 1.125846 12 H 2.133827 3.439038 3.920105 3.528083 2.192070 13 H 3.681034 3.206837 2.120087 1.125410 2.167573 14 H 3.206896 3.681131 3.294092 2.167571 1.125409 15 C 3.828055 3.370666 3.613206 4.306016 4.690470 16 C 3.787962 3.520617 3.381565 3.539387 3.818311 17 C 3.520553 3.787942 3.903510 3.818469 3.539330 18 C 3.370633 3.827952 4.411553 4.690581 4.306053 19 O 3.606000 3.605925 4.263380 4.940623 4.940613 20 H 4.394599 3.913390 3.386858 3.356183 3.932391 21 H 3.913262 4.394575 4.387601 3.932631 3.356148 22 O 3.736093 4.516476 5.287830 5.527417 4.877018 23 O 4.516637 3.736166 3.927897 4.876902 5.527281 6 7 8 9 10 6 C 0.000000 7 H 2.138959 0.000000 8 H 3.393721 2.462943 0.000000 9 H 3.920105 4.312887 2.496660 0.000000 10 H 3.295533 4.759470 4.134588 2.508312 0.000000 11 H 2.121370 4.134538 4.759356 4.197846 2.256407 12 H 1.101500 2.496660 4.312887 5.021507 4.197940 13 H 3.294009 4.753465 4.128185 2.505080 1.801972 14 H 2.120094 4.128237 4.753581 4.195122 2.887034 15 C 4.411585 4.168450 3.431804 3.863534 4.073464 16 C 3.903442 4.402683 4.007635 3.780055 3.059858 17 C 3.381493 4.007558 4.402623 4.589431 3.522411 18 C 3.613256 3.431763 4.168250 5.132278 4.660786 19 O 4.263476 3.597925 3.597769 4.751031 4.916990 20 H 4.387481 5.165841 4.459604 3.570648 2.587689 21 H 3.386719 4.459419 5.165773 5.158504 3.595258 22 O 3.927989 3.493008 4.811569 6.103035 5.630014 23 O 5.287884 4.811869 3.493142 3.862596 4.654233 11 12 13 14 15 11 H 0.000000 12 H 2.508356 0.000000 13 H 2.887125 4.195027 0.000000 14 H 1.801972 2.505035 2.254968 0.000000 15 C 4.660482 5.132346 5.347471 5.806921 0.000000 16 C 3.522032 4.589347 4.609795 4.928570 1.497164 17 C 3.059664 3.779959 4.928748 4.609687 2.303831 18 C 4.073423 3.863636 5.807011 5.347493 2.272891 19 O 4.916849 4.751201 6.025134 6.025147 1.409409 20 H 3.594752 5.158341 4.298072 4.969482 2.268303 21 H 2.587573 3.570431 4.969755 4.297938 3.379190 22 O 4.654340 3.862778 6.609440 5.801580 3.403983 23 O 5.629669 6.103135 5.801474 6.609343 1.216994 16 17 18 19 20 16 C 0.000000 17 C 1.349005 0.000000 18 C 2.303832 1.497164 0.000000 19 O 2.356246 2.356246 1.409409 0.000000 20 H 1.090255 2.216356 3.379190 3.383054 0.000000 21 H 2.216356 1.090255 2.268303 3.383054 2.760242 22 O 3.504922 2.507260 1.216994 2.241679 4.564997 23 O 2.507259 3.504921 3.403983 2.241679 2.926815 21 22 23 21 H 0.000000 22 O 2.926816 0.000000 23 O 4.564997 4.446333 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1475980 0.6711284 0.5550760 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8568922614 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.900876102382E-01 A.U. after 11 cycles Convg = 0.4928D-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=5.12D-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 0.001096980 -0.000001580 0.000715775 2 6 0.001096849 0.000001441 0.000715675 3 6 0.000846225 -0.000004874 0.000522113 4 6 0.000482355 0.000003209 0.000239460 5 6 0.000482167 -0.000003276 0.000239345 6 6 0.000846375 0.000004768 0.000522219 7 1 0.000113613 0.000001151 0.000073113 8 1 0.000113584 -0.000001163 0.000073098 9 1 0.000073795 -0.000000496 0.000045618 10 1 0.000012952 -0.000001415 0.000035762 11 1 0.000012894 0.000001432 0.000035780 12 1 0.000073823 0.000000488 0.000045637 13 1 0.000038774 -0.000001013 -0.000012450 14 1 0.000038737 0.000000998 -0.000012508 15 6 -0.000617390 -0.000003170 -0.000369483 16 6 -0.001178183 0.000003986 -0.000819053 17 6 -0.001178178 -0.000003852 -0.000819058 18 6 -0.000617382 0.000003245 -0.000369495 19 8 -0.000363218 0.000000029 -0.000114492 20 1 -0.000131908 -0.000003883 -0.000087863 21 1 -0.000131905 0.000003897 -0.000087863 22 8 -0.000555472 0.000007115 -0.000285675 23 8 -0.000555488 -0.000007037 -0.000285655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178183 RMS 0.000420066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.09355 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147506 -0.724406 1.531943 2 6 0 1.147499 0.724101 1.532042 3 6 0 1.857723 1.409231 0.622003 4 6 0 2.681547 0.760931 -0.425747 5 6 0 2.681472 -0.760954 -0.425916 6 6 0 1.857706 -1.409406 0.621786 7 1 0 0.547679 -1.231656 2.303216 8 1 0 0.547643 1.231239 2.303366 9 1 0 1.868505 2.510643 0.614676 10 1 0 2.324279 1.128294 -1.428206 11 1 0 2.324039 -1.128064 -1.428410 12 1 0 1.868496 -2.510816 0.614307 13 1 0 3.739610 1.127416 -0.312907 14 1 0 3.739513 -1.127565 -0.313293 15 6 0 -1.619871 1.136507 -0.386826 16 6 0 -0.715534 0.674489 -1.486943 17 6 0 -0.715606 -0.674486 -1.486917 18 6 0 -1.619992 -1.136366 -0.386783 19 8 0 -2.161462 0.000112 0.246952 20 1 0 -0.178369 1.380080 -2.121174 21 1 0 -0.178517 -1.380159 -2.121122 22 8 0 -1.956672 -2.223063 0.045390 23 8 0 -1.956435 2.223257 0.045305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448507 0.000000 3 C 2.425862 1.342384 0.000000 4 C 2.896905 2.487489 1.482147 0.000000 5 C 2.487489 2.896906 2.546842 1.521885 0.000000 6 C 1.342384 2.425863 2.818637 2.546841 1.482148 7 H 1.100889 2.186202 3.393668 3.996378 3.496112 8 H 2.186202 1.100889 2.138919 3.496112 3.996379 9 H 3.439006 2.133810 1.101489 2.192034 3.528044 10 H 3.685074 3.211113 2.121309 1.125842 2.168278 11 H 3.211053 3.684975 3.295377 2.168281 1.125843 12 H 2.133809 3.439006 3.920070 3.528044 2.192034 13 H 3.681266 3.207107 2.120136 1.125407 2.167571 14 H 3.207169 3.681367 3.294124 2.167569 1.125406 15 C 3.847472 3.392709 3.631221 4.317959 4.701429 16 C 3.813331 3.547904 3.407220 3.560023 3.837437 17 C 3.547843 3.813309 3.925741 3.837597 3.559963 18 C 3.392677 3.847367 4.426309 4.701541 4.317993 19 O 3.622898 3.622822 4.275526 4.948344 4.948332 20 H 4.419510 3.941348 3.416363 3.381854 3.954316 21 H 3.941222 4.419484 4.410408 3.954557 3.381815 22 O 3.753895 4.531201 5.298646 5.535274 4.885926 23 O 4.531363 3.753966 3.942463 4.885813 5.535137 6 7 8 9 10 6 C 0.000000 7 H 2.138919 0.000000 8 H 3.393668 2.462895 0.000000 9 H 3.920070 4.312836 2.496643 0.000000 10 H 3.295463 4.759116 4.134206 2.508382 0.000000 11 H 2.121303 4.134153 4.758997 4.197845 2.256358 12 H 1.101489 2.496643 4.312836 5.021459 4.197942 13 H 3.294036 4.753708 4.128477 2.504947 1.801958 14 H 2.120143 4.128530 4.753830 4.195040 2.887009 15 C 4.426343 4.188412 3.456042 3.880724 4.079320 16 C 3.925674 4.426556 4.033860 3.803356 3.074060 17 C 3.407150 4.033787 4.426492 4.608619 3.534736 18 C 3.631273 3.456005 4.188209 5.145212 4.665889 19 O 4.275623 3.617308 3.617148 4.762208 4.919433 20 H 4.410291 5.188790 4.486179 3.598992 2.608993 21 H 3.416227 4.485999 5.188719 5.178149 3.610603 22 O 3.942556 3.514603 4.827240 6.112613 5.632905 23 O 5.298701 4.827543 3.514732 3.877749 4.657755 11 12 13 14 15 11 H 0.000000 12 H 2.508429 0.000000 13 H 2.887105 4.194940 0.000000 14 H 1.801959 2.504901 2.254981 0.000000 15 C 4.665577 5.145283 5.359998 5.818456 0.000000 16 C 3.534349 4.608538 4.629450 4.946948 1.497179 17 C 3.073857 3.803266 4.947130 4.629337 2.303821 18 C 4.079269 3.880830 5.818548 5.360016 2.272873 19 O 4.919283 4.762381 6.033813 6.033825 1.409394 20 H 3.610091 5.177990 4.322525 4.990644 2.268307 21 H 2.608867 3.598780 4.990920 4.322385 3.379185 22 O 4.657853 3.877935 6.618286 5.811652 3.403962 23 O 5.632552 6.112716 5.811549 6.618189 1.216978 16 17 18 19 20 16 C 0.000000 17 C 1.348975 0.000000 18 C 2.303821 1.497179 0.000000 19 O 2.356244 2.356244 1.409394 0.000000 20 H 1.090254 2.216336 3.379185 3.383045 0.000000 21 H 2.216336 1.090254 2.268308 3.383045 2.760239 22 O 3.504893 2.507250 1.216978 2.241667 4.564976 23 O 2.507250 3.504893 3.403962 2.241667 2.926790 21 22 23 21 H 0.000000 22 O 2.926790 0.000000 23 O 4.564975 4.446319 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1450909 0.6660865 0.5522081 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3169485099 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.903513632318E-01 A.U. after 11 cycles Convg = 0.4878D-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=2.00D-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 0.001053137 -0.000001989 0.000683786 2 6 0.001052999 0.000001858 0.000683681 3 6 0.000801843 -0.000005298 0.000491897 4 6 0.000456498 0.000003147 0.000225184 5 6 0.000456287 -0.000003216 0.000225053 6 6 0.000802001 0.000005198 0.000492008 7 1 0.000109450 0.000001165 0.000069753 8 1 0.000109418 -0.000001176 0.000069736 9 1 0.000069335 -0.000000477 0.000042479 10 1 0.000012672 -0.000001276 0.000033888 11 1 0.000012608 0.000001297 0.000033907 12 1 0.000069365 0.000000470 0.000042500 13 1 0.000036421 -0.000001056 -0.000011651 14 1 0.000036380 0.000001038 -0.000011714 15 6 -0.000588082 -0.000003258 -0.000350348 16 6 -0.001111471 0.000003817 -0.000764427 17 6 -0.001111465 -0.000003688 -0.000764430 18 6 -0.000588071 0.000003329 -0.000350360 19 8 -0.000351257 0.000000028 -0.000116134 20 1 -0.000124309 -0.000003716 -0.000081604 21 1 -0.000124306 0.000003730 -0.000081604 22 8 -0.000539719 0.000006180 -0.000280813 23 8 -0.000539735 -0.000006106 -0.000280786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111471 RMS 0.000399124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.35239 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159655 -0.724399 1.539840 2 6 0 1.159647 0.724093 1.539938 3 6 0 1.866935 1.409219 0.627648 4 6 0 2.686811 0.760926 -0.423178 5 6 0 2.686734 -0.760950 -0.423349 6 6 0 1.866920 -1.409394 0.627433 7 1 0 0.562507 -1.231635 2.313173 8 1 0 0.562466 1.231217 2.313320 9 1 0 1.877938 2.510618 0.620450 10 1 0 2.325725 1.128281 -1.424264 11 1 0 2.325476 -1.128048 -1.424468 12 1 0 1.877933 -2.510792 0.620084 13 1 0 3.745299 1.127412 -0.314405 14 1 0 3.745199 -1.127565 -0.314800 15 6 0 -1.626680 1.136500 -0.390818 16 6 0 -0.728206 0.674476 -1.495744 17 6 0 -0.728278 -0.674472 -1.495719 18 6 0 -1.626801 -1.136357 -0.390775 19 8 0 -2.164624 0.000112 0.246041 20 1 0 -0.194649 1.380085 -2.132992 21 1 0 -0.194796 -1.380162 -2.132940 22 8 0 -1.961402 -2.223059 0.042956 23 8 0 -1.961166 2.223253 0.042871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448492 0.000000 3 C 2.425833 1.342359 0.000000 4 C 2.896867 2.487451 1.482133 0.000000 5 C 2.487451 2.896867 2.546821 1.521875 0.000000 6 C 1.342359 2.425833 2.818613 2.546821 1.482133 7 H 1.100872 2.186170 3.393617 3.996322 3.496060 8 H 2.186170 1.100872 2.138881 3.496060 3.996323 9 H 3.438975 2.133793 1.101478 2.191999 3.528005 10 H 3.684841 3.210856 2.121263 1.125835 2.168260 11 H 3.210792 3.684736 3.295324 2.168263 1.125836 12 H 2.133793 3.438975 3.920034 3.528005 2.191999 13 H 3.681437 3.207312 2.120172 1.125406 2.167565 14 H 3.207377 3.681544 3.294140 2.167562 1.125405 15 C 3.867046 3.414896 3.649245 4.329932 4.712421 16 C 3.838703 3.575167 3.432696 3.580533 3.856461 17 C 3.575108 3.838679 3.947858 3.856623 3.580469 18 C 3.414867 3.866939 4.441096 4.712535 4.329962 19 O 3.640009 3.639931 4.287735 4.956119 4.956104 20 H 4.444399 3.969239 3.445593 3.407291 3.976088 21 H 3.969115 4.444371 4.433083 3.976330 3.407248 22 O 3.771954 4.546164 5.309564 5.543224 4.894934 23 O 4.546327 3.772024 3.957142 4.894823 5.543086 6 7 8 9 10 6 C 0.000000 7 H 2.138881 0.000000 8 H 3.393617 2.462852 0.000000 9 H 3.920034 4.312787 2.496626 0.000000 10 H 3.295415 4.758842 4.133909 2.508430 0.000000 11 H 2.121256 4.133854 4.758717 4.197841 2.256329 12 H 1.101478 2.496626 4.312787 5.021410 4.197943 13 H 3.294048 4.753886 4.128696 2.504845 1.801937 14 H 2.120180 4.128753 4.754014 4.194965 2.886980 15 C 4.441132 4.208583 3.480473 3.897847 4.085288 16 C 3.947794 4.450511 4.060143 3.826445 3.088292 17 C 3.432629 4.060075 4.450443 4.627670 3.547106 18 C 3.649299 3.480442 4.208376 5.158120 4.671097 19 O 4.287833 3.636960 3.636795 4.773377 4.921983 20 H 4.432969 5.211789 4.512768 3.627005 2.630207 21 H 3.445459 4.512592 5.211715 5.197649 3.625953 22 O 3.957236 3.536512 4.843189 6.122233 5.635927 23 O 5.309622 4.843495 3.536636 3.892929 4.661425 11 12 13 14 15 11 H 0.000000 12 H 2.508479 0.000000 13 H 2.887081 4.194860 0.000000 14 H 1.801937 2.504796 2.254977 0.000000 15 C 4.670775 5.158195 5.372529 5.829995 0.000000 16 C 3.546709 4.627594 4.648974 4.965212 1.497191 17 C 3.088077 3.826360 4.965398 4.648855 2.303812 18 C 4.085227 3.897957 5.830089 5.372544 2.272857 19 O 4.921822 4.773554 6.042523 6.042532 1.409379 20 H 3.625433 5.197495 4.346756 5.011640 2.268306 21 H 2.630070 3.626799 5.011920 4.346608 3.379181 22 O 4.661513 3.893118 6.627201 5.821803 3.403943 23 O 5.635565 6.122340 5.821705 6.627104 1.216964 16 17 18 19 20 16 C 0.000000 17 C 1.348948 0.000000 18 C 2.303812 1.497192 0.000000 19 O 2.356242 2.356242 1.409379 0.000000 20 H 1.090253 2.216322 3.379181 3.383034 0.000000 21 H 2.216321 1.090253 2.268307 3.383034 2.760247 22 O 3.504865 2.507237 1.216964 2.241658 4.564955 23 O 2.507237 3.504865 3.403944 2.241658 2.926755 21 22 23 21 H 0.000000 22 O 2.926755 0.000000 23 O 4.564955 4.446312 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1426424 0.6610776 0.5493288 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.7800879939 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.906015907603E-01 A.U. after 11 cycles Convg = 0.5115D-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=8.35D-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 0.001008387 -0.000002349 0.000650630 2 6 0.001008238 0.000002226 0.000650515 3 6 0.000759641 -0.000005631 0.000462893 4 6 0.000432846 0.000003086 0.000211997 5 6 0.000432609 -0.000003157 0.000211850 6 6 0.000759805 0.000005538 0.000463008 7 1 0.000105080 0.000001173 0.000066240 8 1 0.000105045 -0.000001182 0.000066222 9 1 0.000065200 -0.000000465 0.000039567 10 1 0.000012485 -0.000001159 0.000032112 11 1 0.000012414 0.000001183 0.000032132 12 1 0.000065232 0.000000458 0.000039591 13 1 0.000034268 -0.000001085 -0.000010829 14 1 0.000034222 0.000001063 -0.000010900 15 6 -0.000559800 -0.000003309 -0.000331577 16 6 -0.001047262 0.000003645 -0.000712232 17 6 -0.001047253 -0.000003520 -0.000712236 18 6 -0.000559785 0.000003377 -0.000331587 19 8 -0.000340168 0.000000027 -0.000117185 20 1 -0.000116973 -0.000003556 -0.000075653 21 1 -0.000116970 0.000003570 -0.000075653 22 8 -0.000523622 0.000005386 -0.000274466 23 8 -0.000523639 -0.000005316 -0.000274437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047262 RMS 0.000378725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.61123 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171914 -0.724393 1.547762 2 6 0 1.171904 0.724084 1.547859 3 6 0 1.876149 1.409206 0.633248 4 6 0 2.692086 0.760921 -0.420626 5 6 0 2.692006 -0.760945 -0.420799 6 6 0 1.876136 -1.409382 0.633035 7 1 0 0.577483 -1.231618 2.323169 8 1 0 0.577438 1.231197 2.323312 9 1 0 1.887307 2.510593 0.626125 10 1 0 2.327248 1.128276 -1.420340 11 1 0 2.326987 -1.128040 -1.420544 12 1 0 1.887307 -2.510768 0.625763 13 1 0 3.750982 1.127401 -0.315870 14 1 0 3.750878 -1.127558 -0.316276 15 6 0 -1.633519 1.136492 -0.394801 16 6 0 -0.740800 0.674465 -1.504395 17 6 0 -0.740872 -0.674459 -1.504370 18 6 0 -1.633640 -1.136349 -0.394758 19 8 0 -2.167857 0.000112 0.245068 20 1 0 -0.210800 1.380095 -2.144578 21 1 0 -0.210947 -1.380170 -2.144526 22 8 0 -1.966242 -2.223058 0.040451 23 8 0 -1.966005 2.223253 0.040366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448477 0.000000 3 C 2.425804 1.342336 0.000000 4 C 2.896831 2.487417 1.482119 0.000000 5 C 2.487418 2.896832 2.546800 1.521866 0.000000 6 C 1.342336 2.425804 2.818588 2.546800 1.482119 7 H 1.100855 2.186141 3.393569 3.996269 3.496012 8 H 2.186141 1.100855 2.138844 3.496011 3.996270 9 H 3.438944 2.133778 1.101467 2.191965 3.527967 10 H 3.684672 3.210669 2.121234 1.125826 2.168246 11 H 3.210601 3.684561 3.295289 2.168249 1.125827 12 H 2.133778 3.438944 3.919997 3.527967 2.191965 13 H 3.681557 3.207460 2.120198 1.125408 2.167555 14 H 3.207528 3.681669 3.294142 2.167552 1.125407 15 C 3.886759 3.437209 3.667292 4.341956 4.723464 16 C 3.864057 3.602382 3.458003 3.600936 3.875402 17 C 3.602325 3.864031 3.969870 3.875567 3.600869 18 C 3.437183 3.886650 4.455925 4.723580 4.341983 19 O 3.657319 3.657239 4.300024 4.963973 4.963955 20 H 4.469243 3.997037 3.474553 3.432511 3.997718 21 H 3.996916 4.469213 4.455627 3.997962 3.432464 22 O 3.790251 4.561347 5.320593 5.551283 4.904059 23 O 4.561512 3.790318 3.971943 4.903952 5.551142 6 7 8 9 10 6 C 0.000000 7 H 2.138844 0.000000 8 H 3.393570 2.462815 0.000000 9 H 3.919997 4.312741 2.496609 0.000000 10 H 3.295385 4.758638 4.133686 2.508459 0.000000 11 H 2.121227 4.133627 4.758506 4.197835 2.256316 12 H 1.101467 2.496608 4.312741 5.021361 4.197944 13 H 3.294046 4.754008 4.128855 2.504768 1.801908 14 H 2.120206 4.128915 4.754143 4.194897 2.886947 15 C 4.455963 4.228929 3.505059 3.914928 4.091391 16 C 3.969809 4.474513 4.086447 3.849342 3.102569 17 C 3.457939 4.086384 4.474440 4.646599 3.559533 18 C 3.667347 3.505035 4.228717 5.171021 4.676429 19 O 4.300125 3.656850 3.656680 4.784566 4.924663 20 H 4.455515 5.234806 4.539331 3.654705 2.651343 21 H 3.474422 4.539161 5.234727 5.217012 3.641316 22 O 3.972039 3.558692 4.859387 6.131908 5.639097 23 O 5.320653 4.859697 3.558809 3.908157 4.665261 11 12 13 14 15 11 H 0.000000 12 H 2.508511 0.000000 13 H 2.887054 4.194787 0.000000 14 H 1.801908 2.504717 2.254959 0.000000 15 C 4.676094 5.171100 5.385088 5.841560 0.000000 16 C 3.559125 4.646528 4.668389 4.983381 1.497203 17 C 3.102341 3.849262 4.983571 4.668263 2.303802 18 C 4.091316 3.915043 5.841656 5.385097 2.272841 19 O 4.924490 4.784747 6.051288 6.051295 1.409365 20 H 3.640786 5.216863 4.370783 5.032484 2.268301 21 H 2.651193 3.654507 5.032770 4.370625 3.379177 22 O 4.665338 3.908351 6.636203 5.832052 3.403928 23 O 5.638723 6.132019 5.831959 6.636104 1.216950 16 17 18 19 20 16 C 0.000000 17 C 1.348923 0.000000 18 C 2.303802 1.497203 0.000000 19 O 2.356239 2.356239 1.409365 0.000000 20 H 1.090252 2.216311 3.379177 3.383021 0.000000 21 H 2.216311 1.090252 2.268302 3.383021 2.760265 22 O 3.504839 2.507222 1.216950 2.241651 4.564936 23 O 2.507222 3.504838 3.403928 2.241651 2.926712 21 22 23 21 H 0.000000 22 O 2.926712 0.000000 23 O 4.564936 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): 1.1402561 0.6560999 0.5464367 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2462017911 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.908386636702E-01 A.U. after 11 cycles Convg = 0.5146D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.73D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.20D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=3.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=7.92D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.38D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.04D-05 Max=1.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=5.14D-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 0.000963042 -0.000002652 0.000616691 2 6 0.000962884 0.000002537 0.000616568 3 6 0.000719456 -0.000005876 0.000435036 4 6 0.000411260 0.000003019 0.000199846 5 6 0.000410995 -0.000003094 0.000199678 6 6 0.000719629 0.000005788 0.000435158 7 1 0.000100547 0.000001175 0.000062625 8 1 0.000100509 -0.000001182 0.000062605 9 1 0.000061350 -0.000000457 0.000036853 10 1 0.000012392 -0.000001056 0.000030422 11 1 0.000012313 0.000001084 0.000030445 12 1 0.000061384 0.000000450 0.000036878 13 1 0.000032306 -0.000001101 -0.000009980 14 1 0.000032255 0.000001077 -0.000010059 15 6 -0.000532529 -0.000003331 -0.000313213 16 6 -0.000985609 0.000003472 -0.000662496 17 6 -0.000985598 -0.000003352 -0.000662499 18 6 -0.000532515 0.000003400 -0.000313222 19 8 -0.000329827 0.000000022 -0.000117657 20 1 -0.000109915 -0.000003401 -0.000070010 21 1 -0.000109911 0.000003414 -0.000070010 22 8 -0.000507200 0.000004712 -0.000266845 23 8 -0.000507218 -0.000004647 -0.000266815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985609 RMS 0.000358893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.87007 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184267 -0.724386 1.555689 2 6 0 1.184255 0.724077 1.555784 3 6 0 1.885375 1.409192 0.638802 4 6 0 2.697390 0.760916 -0.418084 5 6 0 2.697306 -0.760941 -0.418259 6 6 0 1.885364 -1.409370 0.638590 7 1 0 0.592581 -1.231602 2.333174 8 1 0 0.592530 1.231180 2.333313 9 1 0 1.896629 2.510568 0.631709 10 1 0 2.328868 1.128279 -1.416430 11 1 0 2.328592 -1.128039 -1.416633 12 1 0 1.896634 -2.510745 0.631351 13 1 0 3.756678 1.127383 -0.317293 14 1 0 3.756569 -1.127545 -0.317711 15 6 0 -1.640394 1.136485 -0.398774 16 6 0 -0.753319 0.674454 -1.512897 17 6 0 -0.753391 -0.674446 -1.512871 18 6 0 -1.640515 -1.136341 -0.398731 19 8 0 -2.171171 0.000112 0.244035 20 1 0 -0.226821 1.380109 -2.155933 21 1 0 -0.226968 -1.380182 -2.155881 22 8 0 -1.971192 -2.223059 0.037883 23 8 0 -1.970955 2.223255 0.037798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448463 0.000000 3 C 2.425776 1.342315 0.000000 4 C 2.896799 2.487387 1.482106 0.000000 5 C 2.487387 2.896800 2.546780 1.521857 0.000000 6 C 1.342315 2.425776 2.818561 2.546780 1.482107 7 H 1.100838 2.186113 3.393524 3.996220 3.495966 8 H 2.186113 1.100838 2.138809 3.495965 3.996221 9 H 3.438914 2.133763 1.101457 2.191933 3.527930 10 H 3.684559 3.210542 2.121220 1.125814 2.168236 11 H 3.210470 3.684441 3.295268 2.168239 1.125816 12 H 2.133763 3.438914 3.919960 3.527930 2.191933 13 H 3.681631 3.207559 2.120215 1.125410 2.167541 14 H 3.207632 3.681751 3.294134 2.167538 1.125409 15 C 3.906594 3.459627 3.685373 4.354055 4.734580 16 C 3.889372 3.629526 3.483152 3.621254 3.894278 17 C 3.629473 3.889342 3.991782 3.894446 3.621183 18 C 3.459604 3.906483 4.470806 4.734700 4.354078 19 O 3.674820 3.674737 4.312413 4.971932 4.971911 20 H 4.494020 4.024719 3.503250 3.457533 4.019220 21 H 4.024600 4.493987 4.478041 4.019466 3.457480 22 O 3.808763 4.576732 5.331740 5.559467 4.913321 23 O 4.576900 3.808828 3.986876 4.913218 5.559324 6 7 8 9 10 6 C 0.000000 7 H 2.138809 0.000000 8 H 3.393524 2.462782 0.000000 9 H 3.919960 4.312698 2.496591 0.000000 10 H 3.295370 4.758494 4.133526 2.508471 0.000000 11 H 2.121212 4.133463 4.758353 4.197828 2.256318 12 H 1.101457 2.496591 4.312698 5.021313 4.197943 13 H 3.294031 4.754082 4.128961 2.504713 1.801873 14 H 2.120223 4.129024 4.754225 4.194835 2.886911 15 C 4.470847 4.249418 3.529762 3.931988 4.097650 16 C 3.991725 4.498528 4.112734 3.872063 3.116912 17 C 3.483091 4.112678 4.498450 4.665420 3.572036 18 C 3.685431 3.529744 4.249201 5.183931 4.681904 19 O 4.312515 3.676948 3.676772 4.795798 4.927500 20 H 4.477933 5.257807 4.565835 3.682109 2.672421 21 H 3.503123 4.565671 5.257723 5.236245 3.656701 22 O 3.986974 3.581100 4.875801 6.141652 5.642430 23 O 5.331802 4.876116 3.581209 3.923453 4.669286 11 12 13 14 15 11 H 0.000000 12 H 2.508526 0.000000 13 H 2.887024 4.194718 0.000000 14 H 1.801873 2.504659 2.254928 0.000000 15 C 4.681555 5.184015 5.397695 5.853171 0.000000 16 C 3.571614 4.665355 4.687717 5.001476 1.497212 17 C 3.116669 3.871990 5.001672 4.687584 2.303793 18 C 4.097561 3.932108 5.853270 5.397699 2.272827 19 O 4.927313 4.795983 6.060134 6.060138 1.409351 20 H 3.656161 5.236102 4.394626 5.053196 2.268292 21 H 2.672256 3.681918 5.053487 4.394458 3.379174 22 O 4.669350 3.923652 6.645307 5.842417 3.403915 23 O 5.642043 6.141767 5.842329 6.645207 1.216936 16 17 18 19 20 16 C 0.000000 17 C 1.348901 0.000000 18 C 2.303793 1.497213 0.000000 19 O 2.356236 2.356236 1.409351 0.000000 20 H 1.090250 2.216304 3.379174 3.383006 0.000000 21 H 2.216304 1.090250 2.268293 3.383006 2.760291 22 O 3.504813 2.507205 1.216936 2.241647 4.564918 23 O 2.507205 3.504813 3.403915 2.241647 2.926663 21 22 23 21 H 0.000000 22 O 2.926663 0.000000 23 O 4.564918 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): 1.1379349 0.6511516 0.5435305 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.7151715113 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.910629699677E-01 A.U. after 11 cycles Convg = 0.5045D-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=1.65D-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 0.000917398 -0.000002902 0.000582320 2 6 0.000917226 0.000002795 0.000582188 3 6 0.000681163 -0.000006041 0.000408284 4 6 0.000391599 0.000002945 0.000188668 5 6 0.000391304 -0.000003023 0.000188479 6 6 0.000681343 0.000005957 0.000408412 7 1 0.000095895 0.000001169 0.000058953 8 1 0.000095854 -0.000001175 0.000058932 9 1 0.000057758 -0.000000449 0.000034320 10 1 0.000012391 -0.000000967 0.000028807 11 1 0.000012304 0.000001000 0.000028833 12 1 0.000057794 0.000000443 0.000034346 13 1 0.000030530 -0.000001105 -0.000009097 14 1 0.000030472 0.000001077 -0.000009185 15 6 -0.000506260 -0.000003319 -0.000295313 16 6 -0.000926564 0.000003301 -0.000615232 17 6 -0.000926548 -0.000003185 -0.000615231 18 6 -0.000506245 0.000003385 -0.000295323 19 8 -0.000320111 0.000000021 -0.000117561 20 1 -0.000103146 -0.000003253 -0.000064675 21 1 -0.000103141 0.000003265 -0.000064674 22 8 -0.000490496 0.000004152 -0.000258141 23 8 -0.000490520 -0.000004092 -0.000258110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926564 RMS 0.000339656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.12892 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196702 -0.724380 1.563603 2 6 0 1.196687 0.724069 1.563696 3 6 0 1.894620 1.409178 0.644309 4 6 0 2.702742 0.760911 -0.415546 5 6 0 2.702653 -0.760937 -0.415723 6 6 0 1.894612 -1.409357 0.644100 7 1 0 0.607772 -1.231588 2.343159 8 1 0 0.607715 1.231165 2.343294 9 1 0 1.905922 2.510544 0.637209 10 1 0 2.330608 1.128289 -1.412529 11 1 0 2.330316 -1.128044 -1.412732 12 1 0 1.905933 -2.510721 0.636855 13 1 0 3.762405 1.127359 -0.318657 14 1 0 3.762290 -1.127527 -0.319091 15 6 0 -1.647309 1.136479 -0.402733 16 6 0 -0.765767 0.674445 -1.521248 17 6 0 -0.765838 -0.674435 -1.521223 18 6 0 -1.647430 -1.136334 -0.402690 19 8 0 -2.174575 0.000113 0.242941 20 1 0 -0.242716 1.380126 -2.167060 21 1 0 -0.242862 -1.380197 -2.167008 22 8 0 -1.976253 -2.223062 0.035258 23 8 0 -1.976017 2.223259 0.035174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448449 0.000000 3 C 2.425749 1.342295 0.000000 4 C 2.896770 2.487359 1.482094 0.000000 5 C 2.487360 2.896771 2.546760 1.521849 0.000000 6 C 1.342295 2.425750 2.818535 2.546760 1.482094 7 H 1.100821 2.186088 3.393481 3.996174 3.495922 8 H 2.186088 1.100821 2.138776 3.495922 3.996175 9 H 3.438885 2.133749 1.101447 2.191901 3.527894 10 H 3.684493 3.210466 2.121219 1.125800 2.168229 11 H 3.210388 3.684367 3.295261 2.168233 1.125802 12 H 2.133749 3.438885 3.919923 3.527893 2.191901 13 H 3.681667 3.207617 2.120224 1.125414 2.167524 14 H 3.207695 3.681795 3.294117 2.167521 1.125413 15 C 3.926534 3.482132 3.703502 4.366253 4.745791 16 C 3.914626 3.656579 3.508152 3.641512 3.913112 17 C 3.656529 3.914594 4.013603 3.913284 3.641434 18 C 3.482111 3.926420 4.485750 4.745914 4.366270 19 O 3.692499 3.692413 4.324917 4.980024 4.979999 20 H 4.518707 4.052263 3.531692 3.482377 4.040611 21 H 4.052147 4.518671 4.500327 4.040859 3.482318 22 O 3.827470 4.592304 5.343011 5.567793 4.922739 23 O 4.592474 3.827532 4.001950 4.922641 5.567647 6 7 8 9 10 6 C 0.000000 7 H 2.138775 0.000000 8 H 3.393481 2.462753 0.000000 9 H 3.919923 4.312657 2.496573 0.000000 10 H 3.295370 4.758401 4.133419 2.508468 0.000000 11 H 2.121210 4.133352 4.758251 4.197820 2.256334 12 H 1.101447 2.496573 4.312657 5.021265 4.197943 13 H 3.294007 4.754115 4.129023 2.504678 1.801832 14 H 2.120232 4.129090 4.754268 4.194780 2.886872 15 C 4.485794 4.270019 3.554541 3.949048 4.104094 16 C 4.013549 4.522523 4.138970 3.894627 3.131347 17 C 3.508094 4.138922 4.522438 4.684145 3.584635 18 C 3.703562 3.554532 4.269796 5.196866 4.687546 19 O 4.325022 3.697223 3.697041 4.807095 4.930522 20 H 4.500223 5.280763 4.592245 3.709233 2.693462 21 H 3.531568 4.592087 5.280673 5.255356 3.672123 22 O 4.002050 3.603694 4.892403 6.151476 5.645946 23 O 5.343075 4.892722 3.603795 3.938835 4.673524 11 12 13 14 15 11 H 0.000000 12 H 2.508527 0.000000 13 H 2.886992 4.194654 0.000000 14 H 1.801833 2.504620 2.254887 0.000000 15 C 4.687181 5.196955 5.410376 5.864852 0.000000 16 C 3.584197 4.684087 4.706984 5.019520 1.497221 17 C 3.131086 3.894561 5.019723 4.706841 2.303784 18 C 4.103987 3.949175 5.864954 5.410373 2.272813 19 O 4.930318 4.807286 6.069087 6.069087 1.409338 20 H 3.671569 5.255219 4.418312 5.073794 2.268280 21 H 2.693279 3.709050 5.074091 4.418130 3.379171 22 O 4.673572 3.939039 6.654531 5.852917 3.403904 23 O 5.645544 6.151595 5.852835 6.654430 1.216923 16 17 18 19 20 16 C 0.000000 17 C 1.348880 0.000000 18 C 2.303784 1.497221 0.000000 19 O 2.356232 2.356232 1.409338 0.000000 20 H 1.090248 2.216300 3.379171 3.382990 0.000000 21 H 2.216300 1.090248 2.268281 3.382990 2.760323 22 O 3.504788 2.507186 1.216923 2.241645 4.564901 23 O 2.507186 3.504788 3.403904 2.241645 2.926609 21 22 23 21 H 0.000000 22 O 2.926610 0.000000 23 O 4.564901 4.446322 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1356815 0.6462312 0.5406090 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.1868710711 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.912749164700E-01 A.U. after 11 cycles Convg = 0.4964D-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 0.000871727 -0.000003091 0.000547838 2 6 0.000871545 0.000002992 0.000547697 3 6 0.000644659 -0.000006127 0.000382609 4 6 0.000373737 0.000002861 0.000178405 5 6 0.000373408 -0.000002943 0.000178194 6 6 0.000644849 0.000006049 0.000382742 7 1 0.000091161 0.000001156 0.000055265 8 1 0.000091116 -0.000001160 0.000055243 9 1 0.000054397 -0.000000441 0.000031946 10 1 0.000012478 -0.000000887 0.000027259 11 1 0.000012383 0.000000924 0.000027287 12 1 0.000054435 0.000000436 0.000031973 13 1 0.000028933 -0.000001097 -0.000008181 14 1 0.000028866 0.000001066 -0.000008278 15 6 -0.000480994 -0.000003286 -0.000277926 16 6 -0.000870171 0.000003135 -0.000570445 17 6 -0.000870149 -0.000003023 -0.000570442 18 6 -0.000480973 0.000003344 -0.000277932 19 8 -0.000310910 0.000000020 -0.000116909 20 1 -0.000096676 -0.000003111 -0.000059644 21 1 -0.000096670 0.000003122 -0.000059643 22 8 -0.000473564 0.000003690 -0.000248544 23 8 -0.000473589 -0.000003631 -0.000248513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871727 RMS 0.000321041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.38776 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209203 -0.724374 1.571484 2 6 0 1.209186 0.724061 1.571575 3 6 0 1.903894 1.409164 0.649770 4 6 0 2.708162 0.760907 -0.413002 5 6 0 2.708068 -0.760934 -0.413183 6 6 0 1.903888 -1.409344 0.649563 7 1 0 0.623029 -1.231577 2.353095 8 1 0 0.622965 1.231152 2.353225 9 1 0 1.915200 2.510520 0.642630 10 1 0 2.332495 1.128305 -1.408634 11 1 0 2.332183 -1.128054 -1.408837 12 1 0 1.915217 -2.510698 0.642282 13 1 0 3.768183 1.127330 -0.319948 14 1 0 3.768060 -1.127506 -0.320400 15 6 0 -1.654270 1.136473 -0.406677 16 6 0 -0.778147 0.674436 -1.529452 17 6 0 -0.778218 -0.674425 -1.529426 18 6 0 -1.654390 -1.136327 -0.406634 19 8 0 -2.178078 0.000113 0.241788 20 1 0 -0.258485 1.380146 -2.177959 21 1 0 -0.258630 -1.380215 -2.177906 22 8 0 -1.981426 -2.223067 0.032587 23 8 0 -1.981190 2.223265 0.032503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448435 0.000000 3 C 2.425723 1.342277 0.000000 4 C 2.896743 2.487334 1.482083 0.000000 5 C 2.487335 2.896743 2.546741 1.521840 0.000000 6 C 1.342277 2.425724 2.818507 2.546740 1.482083 7 H 1.100805 2.186063 3.393441 3.996131 3.495881 8 H 2.186064 1.100805 2.138743 3.495881 3.996132 9 H 3.438857 2.133736 1.101437 2.191870 3.527859 10 H 3.684468 3.210434 2.121228 1.125785 2.168226 11 H 3.210351 3.684333 3.295265 2.168230 1.125786 12 H 2.133736 3.438857 3.919886 3.527858 2.191870 13 H 3.681671 3.207639 2.120226 1.125420 2.167505 14 H 3.207723 3.681808 3.294092 2.167501 1.125419 15 C 3.946562 3.504703 3.721689 4.378573 4.757119 16 C 3.939801 3.683520 3.533012 3.661733 3.931925 17 C 3.683474 3.939765 4.035339 3.932102 3.661649 18 C 3.504686 3.946444 4.500766 4.757247 4.378585 19 O 3.710344 3.710255 4.337553 4.988276 4.988247 20 H 4.543285 4.079646 3.559884 3.507068 4.061908 21 H 4.079533 4.543245 4.522488 4.062160 3.507001 22 O 3.846349 4.608043 5.354412 5.576279 4.932332 23 O 4.608215 3.846408 4.017170 4.932240 5.576129 6 7 8 9 10 6 C 0.000000 7 H 2.138743 0.000000 8 H 3.393441 2.462728 0.000000 9 H 3.919886 4.312619 2.496555 0.000000 10 H 3.295382 4.758353 4.133358 2.508453 0.000000 11 H 2.121219 4.133286 4.758191 4.197810 2.256360 12 H 1.101437 2.496555 4.312619 5.021218 4.197943 13 H 3.293973 4.754113 4.129046 2.504659 1.801787 14 H 2.120235 4.129119 4.754277 4.194729 2.886830 15 C 4.500813 4.290699 3.579360 3.966127 4.110751 16 C 4.035289 4.546466 4.165120 3.917047 3.145900 17 C 3.532958 4.165079 4.546374 4.702787 3.597355 18 C 3.721752 3.579360 4.290469 5.209839 4.693380 19 O 4.337661 3.717645 3.717454 4.818479 4.933759 20 H 4.522388 5.303642 4.618526 3.736091 2.714491 21 H 3.559764 4.618376 5.303545 5.274351 3.687598 22 O 4.017272 3.626431 4.909159 6.161387 5.649666 23 O 5.354479 4.909485 3.626522 3.954317 4.678001 11 12 13 14 15 11 H 0.000000 12 H 2.508516 0.000000 13 H 2.886959 4.194594 0.000000 14 H 1.801788 2.504596 2.254836 0.000000 15 C 4.692996 5.209934 5.423154 5.876624 0.000000 16 C 3.596897 4.702735 4.726217 5.037539 1.497228 17 C 3.145618 3.916990 5.037749 4.726063 2.303776 18 C 4.110625 3.966260 5.876730 5.423143 2.272800 19 O 4.933536 4.818676 6.078173 6.078169 1.409325 20 H 3.687028 5.274222 4.441866 5.094302 2.268266 21 H 2.714289 3.735916 5.094606 4.441669 3.379169 22 O 4.678031 3.954528 6.663891 5.863569 3.403894 23 O 5.649246 6.161512 5.863496 6.663789 1.216911 16 17 18 19 20 16 C 0.000000 17 C 1.348861 0.000000 18 C 2.303776 1.497228 0.000000 19 O 2.356228 2.356228 1.409325 0.000000 20 H 1.090246 2.216299 3.379169 3.382973 0.000000 21 H 2.216299 1.090246 2.268266 3.382973 2.760361 22 O 3.504764 2.507167 1.216911 2.241644 4.564886 23 O 2.507166 3.504764 3.403894 2.241644 2.926551 21 22 23 21 H 0.000000 22 O 2.926552 0.000000 23 O 4.564886 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): 1.1334986 0.6413371 0.5376711 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6611708873 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.914749279710E-01 A.U. after 11 cycles Convg = 0.4885D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.56D-04 Max=8.02D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.18D-05 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.90D-06 Max=4.91D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.62D-07 Max=9.45D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.04D-07 Max=8.22D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.59D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000826288 -0.000003219 0.000513527 2 6 0.000826091 0.000003129 0.000513375 3 6 0.000609863 -0.000006136 0.000357992 4 6 0.000357550 0.000002764 0.000169004 5 6 0.000357181 -0.000002849 0.000168764 6 6 0.000610061 0.000006063 0.000358129 7 1 0.000086381 0.000001135 0.000051597 8 1 0.000086332 -0.000001138 0.000051574 9 1 0.000051246 -0.000000432 0.000029718 10 1 0.000012648 -0.000000812 0.000025768 11 1 0.000012544 0.000000856 0.000025800 12 1 0.000051286 0.000000427 0.000029748 13 1 0.000027507 -0.000001080 -0.000007233 14 1 0.000027433 0.000001045 -0.000007340 15 6 -0.000456723 -0.000003224 -0.000261081 16 6 -0.000816460 0.000002973 -0.000528127 17 6 -0.000816437 -0.000002866 -0.000528123 18 6 -0.000456701 0.000003282 -0.000261086 19 8 -0.000302116 0.000000018 -0.000115723 20 1 -0.000090511 -0.000002974 -0.000054916 21 1 -0.000090505 0.000002985 -0.000054916 22 8 -0.000456462 0.000003307 -0.000238240 23 8 -0.000456494 -0.000003254 -0.000238211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826288 RMS 0.000303076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.64660 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221757 -0.724368 1.579314 2 6 0 1.221736 0.724054 1.579403 3 6 0 1.913203 1.409150 0.655183 4 6 0 2.713670 0.760902 -0.410445 5 6 0 2.713570 -0.760930 -0.410630 6 6 0 1.913200 -1.409331 0.654978 7 1 0 0.638324 -1.231567 2.362954 8 1 0 0.638251 1.231140 2.363077 9 1 0 1.924477 2.510496 0.647977 10 1 0 2.334557 1.128327 -1.404741 11 1 0 2.334221 -1.128069 -1.404943 12 1 0 1.924502 -2.510676 0.647635 13 1 0 3.774030 1.127297 -0.321146 14 1 0 3.773900 -1.127481 -0.321619 15 6 0 -1.661280 1.136468 -0.410603 16 6 0 -0.790465 0.674428 -1.537507 17 6 0 -0.790536 -0.674416 -1.537481 18 6 0 -1.661400 -1.136321 -0.410560 19 8 0 -2.181689 0.000113 0.240577 20 1 0 -0.274133 1.380168 -2.188633 21 1 0 -0.274277 -1.380235 -2.188580 22 8 0 -1.986712 -2.223074 0.029875 23 8 0 -1.986476 2.223271 0.029791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448422 0.000000 3 C 2.425699 1.342261 0.000000 4 C 2.896718 2.487312 1.482071 0.000000 5 C 2.487312 2.896718 2.546722 1.521832 0.000000 6 C 1.342261 2.425699 2.818480 2.546721 1.482072 7 H 1.100789 2.186041 3.393402 3.996090 3.495842 8 H 2.186041 1.100789 2.138712 3.495842 3.996091 9 H 3.438830 2.133723 1.101428 2.191840 3.527825 10 H 3.684479 3.210439 2.121246 1.125767 2.168225 11 H 3.210349 3.684332 3.295277 2.168229 1.125769 12 H 2.133723 3.438830 3.919849 3.527824 2.191840 13 H 3.681646 3.207631 2.120222 1.125426 2.167483 14 H 3.207722 3.681794 3.294060 2.167480 1.125425 15 C 3.966659 3.527320 3.739944 4.391041 4.768588 16 C 3.964876 3.710329 3.557741 3.681944 3.950743 17 C 3.710287 3.964836 4.056997 3.950925 3.681852 18 C 3.527307 3.966538 4.515863 4.768721 4.391046 19 O 3.728342 3.728250 4.350336 4.996716 4.996681 20 H 4.567733 4.106848 3.587836 3.531631 4.083133 21 H 4.106739 4.567689 4.544527 4.083389 3.531555 22 O 3.865378 4.623931 5.365947 5.584943 4.942121 23 O 4.624106 3.865433 4.032543 4.942035 5.584789 6 7 8 9 10 6 C 0.000000 7 H 2.138712 0.000000 8 H 3.393403 2.462707 0.000000 9 H 3.919849 4.312583 2.496537 0.000000 10 H 3.295404 4.758342 4.133337 2.508427 0.000000 11 H 2.121236 4.133258 4.758167 4.197800 2.256395 12 H 1.101428 2.496536 4.312583 5.021172 4.197944 13 H 3.293932 4.754081 4.129037 2.504654 1.801738 14 H 2.120232 4.129116 4.754259 4.194683 2.886785 15 C 4.515912 4.311425 3.604179 3.983240 4.117656 16 C 4.056951 4.570323 4.191147 3.939339 3.160603 17 C 3.557691 4.191115 4.570222 4.721354 3.610222 18 C 3.740010 3.604189 4.311187 5.222862 4.699436 19 O 4.350446 3.738180 3.737980 4.829968 4.937247 20 H 4.544432 5.326413 4.644644 3.762697 2.735539 21 H 3.587719 4.644503 5.326309 5.293238 3.703147 22 O 4.032648 3.649268 4.926039 6.171396 5.653615 23 O 5.366017 4.926371 3.649348 3.969913 4.682746 11 12 13 14 15 11 H 0.000000 12 H 2.508495 0.000000 13 H 2.886926 4.194537 0.000000 14 H 1.801739 2.504586 2.254778 0.000000 15 C 4.699029 5.222964 5.436055 5.888511 0.000000 16 C 3.609741 4.721311 4.745444 5.055560 1.497235 17 C 3.160296 3.939291 5.055779 4.745277 2.303769 18 C 4.117506 3.983381 5.888622 5.436034 2.272788 19 O 4.937001 4.830172 6.087419 6.087410 1.409313 20 H 3.702558 5.293116 4.465320 5.114745 2.268250 21 H 2.735314 3.762532 5.115058 4.465105 3.379167 22 O 4.682756 3.970130 6.673406 5.874395 3.403886 23 O 5.653173 6.171527 5.874330 6.673302 1.216899 16 17 18 19 20 16 C 0.000000 17 C 1.348844 0.000000 18 C 2.303769 1.497235 0.000000 19 O 2.356223 2.356223 1.409313 0.000000 20 H 1.090244 2.216300 3.379167 3.382955 0.000000 21 H 2.216300 1.090244 2.268250 3.382955 2.760403 22 O 3.504741 2.507146 1.216899 2.241645 4.564872 23 O 2.507146 3.504741 3.403887 2.241645 2.926491 21 22 23 21 H 0.000000 22 O 2.926492 0.000000 23 O 4.564872 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): 1.1313885 0.6364677 0.5347158 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.1379400957 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.916634462087E-01 A.U. after 11 cycles Convg = 0.4832D-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 0.000781311 -0.000003293 0.000479638 2 6 0.000781099 0.000003211 0.000479476 3 6 0.000576704 -0.000006074 0.000334419 4 6 0.000342922 0.000002654 0.000160402 5 6 0.000342507 -0.000002742 0.000160133 6 6 0.000576913 0.000006006 0.000334562 7 1 0.000081587 0.000001106 0.000047980 8 1 0.000081533 -0.000001107 0.000047955 9 1 0.000048286 -0.000000421 0.000027625 10 1 0.000012894 -0.000000743 0.000024327 11 1 0.000012778 0.000000792 0.000024363 12 1 0.000048329 0.000000416 0.000027656 13 1 0.000026248 -0.000001054 -0.000006254 14 1 0.000026163 0.000001014 -0.000006373 15 6 -0.000433445 -0.000003143 -0.000244820 16 6 -0.000765454 0.000002820 -0.000488260 17 6 -0.000765428 -0.000002717 -0.000488253 18 6 -0.000433419 0.000003196 -0.000244823 19 8 -0.000293638 0.000000017 -0.000114019 20 1 -0.000084658 -0.000002844 -0.000050486 21 1 -0.000084651 0.000002854 -0.000050485 22 8 -0.000439269 0.000002995 -0.000227395 23 8 -0.000439309 -0.000002945 -0.000227368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781311 RMS 0.000285785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.90544 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234346 -0.724363 1.587074 2 6 0 1.234322 0.724047 1.587160 3 6 0 1.922554 1.409136 0.660545 4 6 0 2.719289 0.760898 -0.407867 5 6 0 2.719182 -0.760927 -0.408056 6 6 0 1.922555 -1.409318 0.660344 7 1 0 0.653625 -1.231558 2.372705 8 1 0 0.653543 1.231130 2.372821 9 1 0 1.933765 2.510473 0.653252 10 1 0 2.336826 1.128353 -1.400846 11 1 0 2.336463 -1.128086 -1.401048 12 1 0 1.933798 -2.510654 0.652916 13 1 0 3.779970 1.127260 -0.322232 14 1 0 3.779829 -1.127454 -0.322730 15 6 0 -1.668346 1.136462 -0.414509 16 6 0 -0.802726 0.674421 -1.545416 17 6 0 -0.802796 -0.674407 -1.545390 18 6 0 -1.668465 -1.136315 -0.414467 19 8 0 -2.185415 0.000113 0.239310 20 1 0 -0.289665 1.380192 -2.199085 21 1 0 -0.289807 -1.380256 -2.199032 22 8 0 -1.992110 -2.223081 0.027131 23 8 0 -1.991875 2.223279 0.027047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448410 0.000000 3 C 2.425675 1.342245 0.000000 4 C 2.896695 2.487291 1.482061 0.000000 5 C 2.487291 2.896695 2.546703 1.521824 0.000000 6 C 1.342245 2.425675 2.818453 2.546703 1.482061 7 H 1.100773 2.186020 3.393366 3.996052 3.495805 8 H 2.186020 1.100773 2.138682 3.495805 3.996052 9 H 3.438804 2.133711 1.101419 2.191811 3.527792 10 H 3.684519 3.210476 2.121272 1.125748 2.168226 11 H 3.210378 3.684359 3.295297 2.168231 1.125750 12 H 2.133711 3.438804 3.919813 3.527791 2.191811 13 H 3.681597 3.207598 2.120213 1.125433 2.167461 14 H 3.207696 3.681758 3.294023 2.167456 1.125431 15 C 3.986806 3.549964 3.758278 4.403684 4.780222 16 C 3.989831 3.736985 3.582349 3.702173 3.969590 17 C 3.736947 3.989786 4.078582 3.969779 3.702073 18 C 3.549955 3.986681 4.531047 4.780360 4.403681 19 O 3.746478 3.746382 4.363277 5.005372 5.005330 20 H 4.592032 4.133850 3.615555 3.556092 4.104307 21 H 4.133744 4.591984 4.566446 4.104568 3.556006 22 O 3.884533 4.639948 5.377620 5.593803 4.952126 23 O 4.640127 3.884584 4.048074 4.952048 5.593644 6 7 8 9 10 6 C 0.000000 7 H 2.138682 0.000000 8 H 3.393366 2.462689 0.000000 9 H 3.919814 4.312549 2.496519 0.000000 10 H 3.295436 4.758364 4.133348 2.508393 0.000000 11 H 2.121261 4.133263 4.758173 4.197789 2.256439 12 H 1.101419 2.496518 4.312549 5.021128 4.197945 13 H 3.293884 4.754024 4.129001 2.504660 1.801686 14 H 2.120224 4.129087 4.754217 4.194641 2.886738 15 C 4.531100 4.332163 3.628959 4.000402 4.124842 16 C 4.078541 4.594060 4.217017 3.961516 3.175491 17 C 3.582303 4.216996 4.593950 4.739858 3.623267 18 C 3.758347 3.628981 4.331915 5.235948 4.705743 19 O 4.363390 3.758795 3.758584 4.841580 4.941022 20 H 4.566357 5.349047 4.670567 3.789064 2.756640 21 H 3.615442 4.670435 5.348934 5.312022 3.718793 22 O 4.048181 3.672159 4.943007 6.181509 5.657819 23 O 5.377693 4.943347 3.672227 3.985632 4.687792 11 12 13 14 15 11 H 0.000000 12 H 2.508466 0.000000 13 H 2.886891 4.194482 0.000000 14 H 1.801687 2.504587 2.254714 0.000000 15 C 4.705309 5.236058 5.449105 5.900538 0.000000 16 C 3.622759 4.739825 4.764698 5.073611 1.497241 17 C 3.175155 3.961478 5.073842 4.764515 2.303761 18 C 4.124665 4.000552 5.900655 5.449074 2.272777 19 O 4.940748 4.841791 6.096852 6.096838 1.409301 20 H 3.718181 5.311910 4.488706 5.135152 2.268232 21 H 2.756386 3.788909 5.135475 4.488470 3.379166 22 O 4.687777 3.985858 6.683094 5.885413 3.403880 23 O 5.657351 6.181646 5.885359 6.682988 1.216887 16 17 18 19 20 16 C 0.000000 17 C 1.348829 0.000000 18 C 2.303761 1.497241 0.000000 19 O 2.356218 2.356219 1.409301 0.000000 20 H 1.090242 2.216303 3.379166 3.382936 0.000000 21 H 2.216303 1.090242 2.268233 3.382936 2.760448 22 O 3.504719 2.507126 1.216887 2.241646 4.564859 23 O 2.507125 3.504719 3.403880 2.241646 2.926428 21 22 23 21 H 0.000000 22 O 2.926429 0.000000 23 O 4.564858 4.446360 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1293534 0.6316216 0.5317423 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.6170495594 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.918409279082E-01 A.U. after 11 cycles Convg = 0.4551D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.50D-04 Max=8.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.24D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.93D-06 Max=4.61D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.38D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=8.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.46D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000737006 -0.000003306 0.000446391 2 6 0.000736775 0.000003230 0.000446213 3 6 0.000545126 -0.000005939 0.000311879 4 6 0.000329738 0.000002524 0.000152552 5 6 0.000329274 -0.000002619 0.000152248 6 6 0.000545346 0.000005877 0.000312026 7 1 0.000076806 0.000001068 0.000044439 8 1 0.000076747 -0.000001067 0.000044414 9 1 0.000045503 -0.000000407 0.000025655 10 1 0.000013205 -0.000000675 0.000022930 11 1 0.000013077 0.000000732 0.000022971 12 1 0.000045549 0.000000402 0.000025689 13 1 0.000025148 -0.000001018 -0.000005251 14 1 0.000025051 0.000000975 -0.000005384 15 6 -0.000411152 -0.000003042 -0.000229167 16 6 -0.000717156 0.000002674 -0.000450810 17 6 -0.000717124 -0.000002574 -0.000450800 18 6 -0.000411122 0.000003093 -0.000229169 19 8 -0.000285390 0.000000015 -0.000111823 20 1 -0.000079119 -0.000002719 -0.000046346 21 1 -0.000079111 0.000002729 -0.000046345 22 8 -0.000422065 0.000002745 -0.000216169 23 8 -0.000422112 -0.000002699 -0.000216144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737006 RMS 0.000269189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.16428 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246957 -0.724357 1.594744 2 6 0 1.246928 0.724041 1.594827 3 6 0 1.931953 1.409122 0.665855 4 6 0 2.725042 0.760893 -0.405259 5 6 0 2.724926 -0.760923 -0.405454 6 6 0 1.931957 -1.409305 0.665656 7 1 0 0.668903 -1.231551 2.382320 8 1 0 0.668809 1.231122 2.382428 9 1 0 1.943075 2.510451 0.658456 10 1 0 2.339337 1.128383 -1.396947 11 1 0 2.338942 -1.128106 -1.397150 12 1 0 1.943118 -2.510633 0.658128 13 1 0 3.786025 1.127219 -0.323182 14 1 0 3.785872 -1.127426 -0.323709 15 6 0 -1.675470 1.136458 -0.418393 16 6 0 -0.814936 0.674415 -1.553180 17 6 0 -0.815005 -0.674399 -1.553154 18 6 0 -1.675589 -1.136309 -0.418350 19 8 0 -2.189262 0.000114 0.237989 20 1 0 -0.305085 1.380217 -2.209319 21 1 0 -0.305226 -1.380279 -2.209266 22 8 0 -1.997621 -2.223088 0.024363 23 8 0 -1.997386 2.223287 0.024279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448398 0.000000 3 C 2.425652 1.342231 0.000000 4 C 2.896673 2.487272 1.482051 0.000000 5 C 2.487272 2.896674 2.546685 1.521817 0.000000 6 C 1.342231 2.425652 2.818427 2.546685 1.482051 7 H 1.100758 2.186000 3.393332 3.996015 3.495770 8 H 2.186000 1.100758 2.138654 3.495769 3.996016 9 H 3.438779 2.133699 1.101410 2.191783 3.527760 10 H 3.684584 3.210540 2.121304 1.125728 2.168229 11 H 3.210433 3.684409 3.295323 2.168234 1.125730 12 H 2.133699 3.438779 3.919778 3.527759 2.191784 13 H 3.681527 3.207542 2.120199 1.125440 2.167436 14 H 3.207650 3.681704 3.293983 2.167432 1.125439 15 C 4.006985 3.572612 3.776697 4.416529 4.792046 16 C 4.014647 3.763468 3.606842 3.722451 3.988495 17 C 3.763435 4.014597 4.100102 3.988692 3.722340 18 C 3.572608 4.006855 4.546326 4.792192 4.416516 19 O 3.764737 3.764636 4.376390 5.014273 5.014224 20 H 4.616163 4.160630 3.643048 3.580484 4.125455 21 H 4.160528 4.616109 4.588251 4.125722 3.580385 22 O 3.903790 4.656074 5.389435 5.602880 4.962370 23 O 4.656257 3.903836 4.063766 4.962300 5.602715 6 7 8 9 10 6 C 0.000000 7 H 2.138653 0.000000 8 H 3.393332 2.462673 0.000000 9 H 3.919779 4.312517 2.496500 0.000000 10 H 3.295475 4.758414 4.133388 2.508350 0.000000 11 H 2.121292 4.133295 4.758205 4.197777 2.256490 12 H 1.101410 2.496500 4.312517 5.021084 4.197948 13 H 3.293830 4.753944 4.128941 2.504678 1.801632 14 H 2.120211 4.129035 4.754156 4.194603 2.886690 15 C 4.546384 4.352878 3.653657 4.017628 4.132350 16 C 4.100067 4.617645 4.242692 3.983590 3.190601 17 C 3.606801 4.242683 4.617524 4.758308 3.636524 18 C 3.776770 3.653692 4.352619 5.249105 4.712337 19 O 4.376507 3.779453 3.779230 4.853329 4.945121 20 H 4.588167 5.371512 4.696259 3.815205 2.777830 21 H 3.642939 4.696138 5.371388 5.330710 3.734564 22 O 4.063876 3.695059 4.960029 6.191732 5.662304 23 O 5.389511 4.960379 3.695113 4.001484 4.693173 11 12 13 14 15 11 H 0.000000 12 H 2.508431 0.000000 13 H 2.886857 4.194430 0.000000 14 H 1.801633 2.504597 2.254644 0.000000 15 C 4.711871 5.249224 5.462333 5.912731 0.000000 16 C 3.635984 4.758285 4.784011 5.091725 1.497246 17 C 3.190231 3.983562 5.091968 4.783810 2.303755 18 C 4.132140 4.017787 5.912854 5.462288 2.272767 19 O 4.944815 4.853549 6.106499 6.106478 1.409290 20 H 3.733924 5.330609 4.512062 5.155553 2.268213 21 H 2.777544 3.815062 5.155889 4.511800 3.379165 22 O 4.693129 4.001720 6.692974 5.896644 3.403874 23 O 5.661806 6.191877 5.896604 6.692865 1.216876 16 17 18 19 20 16 C 0.000000 17 C 1.348814 0.000000 18 C 2.303755 1.497246 0.000000 19 O 2.356214 2.356214 1.409290 0.000000 20 H 1.090240 2.216308 3.379165 3.382917 0.000000 21 H 2.216308 1.090240 2.268214 3.382918 2.760496 22 O 3.504698 2.507105 1.216876 2.241649 4.564846 23 O 2.507105 3.504698 3.403875 2.241649 2.926365 21 22 23 21 H 0.000000 22 O 2.926366 0.000000 23 O 4.564846 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): 1.1273953 0.6267977 0.5287497 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0983752628 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.920078423551E-01 A.U. after 11 cycles Convg = 0.4792D-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=8.10D-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 0.000693557 -0.000003268 0.000413965 2 6 0.000693307 0.000003200 0.000413776 3 6 0.000515078 -0.000005736 0.000290359 4 6 0.000317894 0.000002380 0.000145395 5 6 0.000317372 -0.000002481 0.000145052 6 6 0.000515316 0.000005679 0.000290518 7 1 0.000072065 0.000001021 0.000041001 8 1 0.000072000 -0.000001018 0.000040973 9 1 0.000042884 -0.000000390 0.000023803 10 1 0.000013574 -0.000000609 0.000021572 11 1 0.000013430 0.000000674 0.000021618 12 1 0.000042934 0.000000385 0.000023838 13 1 0.000024197 -0.000000975 -0.000004227 14 1 0.000024088 0.000000925 -0.000004376 15 6 -0.000389824 -0.000002980 -0.000214148 16 6 -0.000671558 0.000002540 -0.000415727 17 6 -0.000671525 -0.000002443 -0.000415716 18 6 -0.000389787 0.000003028 -0.000214147 19 8 -0.000277297 0.000000014 -0.000109173 20 1 -0.000073891 -0.000002600 -0.000042489 21 1 -0.000073882 0.000002610 -0.000042488 22 8 -0.000404939 0.000002517 -0.000204700 23 8 -0.000404994 -0.000002474 -0.000204678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693557 RMS 0.000253307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.42312 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259570 -0.724352 1.602306 2 6 0 1.259536 0.724034 1.602386 3 6 0 1.941405 1.409108 0.671109 4 6 0 2.730951 0.760889 -0.402611 5 6 0 2.730825 -0.760920 -0.402814 6 6 0 1.941414 -1.409293 0.670913 7 1 0 0.684123 -1.231545 2.391770 8 1 0 0.684017 1.231114 2.391868 9 1 0 1.952416 2.510430 0.663591 10 1 0 2.342128 1.128418 -1.393043 11 1 0 2.341695 -1.128128 -1.393245 12 1 0 1.952471 -2.510613 0.663272 13 1 0 3.792217 1.127174 -0.323970 14 1 0 3.792049 -1.127396 -0.324532 15 6 0 -1.682659 1.136453 -0.422251 16 6 0 -0.827101 0.674409 -1.560800 17 6 0 -0.827170 -0.674392 -1.560774 18 6 0 -1.682777 -1.136304 -0.422208 19 8 0 -2.193239 0.000114 0.236618 20 1 0 -0.320401 1.380244 -2.219338 21 1 0 -0.320540 -1.380303 -2.219284 22 8 0 -2.003244 -2.223096 0.021578 23 8 0 -2.003010 2.223296 0.021495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448386 0.000000 3 C 2.425630 1.342218 0.000000 4 C 2.896653 2.487254 1.482041 0.000000 5 C 2.487255 2.896654 2.546667 1.521809 0.000000 6 C 1.342218 2.425630 2.818401 2.546667 1.482041 7 H 1.100743 2.185982 3.393299 3.995981 3.495736 8 H 2.185982 1.100743 2.138626 3.495736 3.995982 9 H 3.438755 2.133689 1.101402 2.191756 3.527728 10 H 3.684672 3.210627 2.121340 1.125706 2.168234 11 H 3.210508 3.684478 3.295354 2.168240 1.125708 12 H 2.133688 3.438755 3.919744 3.527728 2.191757 13 H 3.681439 3.207467 2.120182 1.125448 2.167411 14 H 3.207586 3.681635 3.293940 2.167406 1.125447 15 C 4.027175 3.595240 3.795210 4.429604 4.804086 16 C 4.039303 3.789757 3.631229 3.742808 4.007485 17 C 3.789730 4.039247 4.121563 4.007692 3.742684 18 C 3.595242 4.027039 4.561706 4.804240 4.429579 19 O 3.783099 3.782993 4.389684 5.023449 5.023390 20 H 4.640107 4.187169 3.670324 3.604836 4.146603 21 H 4.187072 4.640046 4.609943 4.146878 3.604723 22 O 3.923122 4.672286 5.401394 5.612192 4.972873 23 O 4.672474 3.923163 4.079622 4.972815 5.612021 6 7 8 9 10 6 C 0.000000 7 H 2.138626 0.000000 8 H 3.393300 2.462659 0.000000 9 H 3.919744 4.312487 2.496483 0.000000 10 H 3.295521 4.758488 4.133452 2.508301 0.000000 11 H 2.121327 4.133349 4.758257 4.197763 2.256546 12 H 1.101402 2.496482 4.312487 5.021042 4.197952 13 H 3.293771 4.753845 4.128860 2.504703 1.801575 14 H 2.120195 4.128965 4.754079 4.194570 2.886639 15 C 4.561769 4.373532 3.678230 4.034927 4.140219 16 C 4.121533 4.641042 4.268136 4.005571 3.205976 17 C 3.631193 4.268141 4.640907 4.776713 3.650028 18 C 3.795287 3.678282 4.373260 5.262343 4.719253 19 O 4.389806 3.800115 3.799877 4.865228 4.949588 20 H 4.609867 5.393776 4.721685 3.841132 2.799150 21 H 3.670220 4.721577 5.393640 5.349308 3.750488 22 O 4.079735 3.717919 4.977069 6.202071 5.667103 23 O 5.401474 4.977430 3.717957 4.017478 4.698926 11 12 13 14 15 11 H 0.000000 12 H 2.508390 0.000000 13 H 2.886824 4.194378 0.000000 14 H 1.801576 2.504615 2.254571 0.000000 15 C 4.718748 5.262472 5.475766 5.925116 0.000000 16 C 3.649450 4.776702 4.803420 5.109933 1.497250 17 C 3.205565 4.005557 5.110191 4.803196 2.303748 18 C 4.139970 4.035098 5.925246 5.475705 2.272757 19 O 4.949243 4.865458 6.116388 6.116359 1.409279 20 H 3.749815 5.349219 4.535426 5.175982 2.268194 21 H 2.798826 3.841003 5.176333 4.535134 3.379165 22 O 4.698847 4.017725 6.703065 5.908111 3.403870 23 O 5.666568 6.202225 5.908086 6.702954 1.216866 16 17 18 19 20 16 C 0.000000 17 C 1.348801 0.000000 18 C 2.303748 1.497251 0.000000 19 O 2.356209 2.356209 1.409279 0.000000 20 H 1.090238 2.216314 3.379165 3.382898 0.000000 21 H 2.216314 1.090238 2.268194 3.382899 2.760546 22 O 3.504678 2.507084 1.216865 2.241652 4.564835 23 O 2.507084 3.504678 3.403870 2.241652 2.926302 21 22 23 21 H 0.000000 22 O 2.926303 0.000000 23 O 4.564835 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): 1.1255161 0.6219947 0.5257376 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5818019045 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.921646686351E-01 A.U. after 11 cycles Convg = 0.4665D-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=7.44D-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 0.000651128 -0.000003172 0.000382519 2 6 0.000650851 0.000003111 0.000382309 3 6 0.000486519 -0.000005468 0.000269861 4 6 0.000307281 0.000002216 0.000138881 5 6 0.000306692 -0.000002323 0.000138493 6 6 0.000486773 0.000005416 0.000270026 7 1 0.000067389 0.000000965 0.000037682 8 1 0.000067316 -0.000000960 0.000037652 9 1 0.000040420 -0.000000368 0.000022059 10 1 0.000013990 -0.000000542 0.000020249 11 1 0.000013829 0.000000617 0.000020301 12 1 0.000040474 0.000000364 0.000022097 13 1 0.000023394 -0.000000924 -0.000003191 14 1 0.000023270 0.000000868 -0.000003358 15 6 -0.000369477 -0.000002855 -0.000199772 16 6 -0.000628621 0.000002412 -0.000382958 17 6 -0.000628579 -0.000002318 -0.000382942 18 6 -0.000369435 0.000002901 -0.000199770 19 8 -0.000269298 0.000000012 -0.000106079 20 1 -0.000068977 -0.000002488 -0.000038906 21 1 -0.000068967 0.000002497 -0.000038904 22 8 -0.000387952 0.000002357 -0.000193132 23 8 -0.000388019 -0.000002318 -0.000193117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651128 RMS 0.000238150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.68196 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272167 -0.724347 1.609740 2 6 0 1.272127 0.724028 1.609815 3 6 0 1.950916 1.409095 0.676303 4 6 0 2.737043 0.760885 -0.399916 5 6 0 2.736904 -0.760917 -0.400126 6 6 0 1.950930 -1.409280 0.676112 7 1 0 0.699252 -1.231540 2.401022 8 1 0 0.699130 1.231108 2.401109 9 1 0 1.961797 2.510409 0.668655 10 1 0 2.345239 1.128456 -1.389130 11 1 0 2.344759 -1.128151 -1.389333 12 1 0 1.961865 -2.510593 0.668346 13 1 0 3.798572 1.127126 -0.324571 14 1 0 3.798387 -1.127367 -0.325175 15 6 0 -1.689916 1.136449 -0.426080 16 6 0 -0.839228 0.674404 -1.568278 17 6 0 -0.839296 -0.674385 -1.568251 18 6 0 -1.690033 -1.136299 -0.426037 19 8 0 -2.197348 0.000114 0.235201 20 1 0 -0.335619 1.380270 -2.229146 21 1 0 -0.335757 -1.380327 -2.229090 22 8 0 -2.008978 -2.223104 0.018784 23 8 0 -2.008746 2.223304 0.018701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448375 0.000000 3 C 2.425609 1.342206 0.000000 4 C 2.896635 2.487238 1.482031 0.000000 5 C 2.487239 2.896636 2.546650 1.521802 0.000000 6 C 1.342206 2.425609 2.818375 2.546650 1.482032 7 H 1.100728 2.185964 3.393268 3.995948 3.495704 8 H 2.185965 1.100728 2.138599 3.495703 3.995949 9 H 3.438732 2.133678 1.101394 2.191730 3.527698 10 H 3.684778 3.210732 2.121381 1.125684 2.168239 11 H 3.210600 3.684562 3.295388 2.168246 1.125686 12 H 2.133678 3.438732 3.919711 3.527697 2.191730 13 H 3.681336 3.207376 2.120161 1.125457 2.167385 14 H 3.207508 3.681554 3.293895 2.167379 1.125455 15 C 4.047352 3.617825 3.813822 4.442938 4.816368 16 C 4.063778 3.815830 3.655519 3.763278 4.026592 17 C 3.815810 4.063714 4.142969 4.026811 3.763138 18 C 3.617834 4.047209 4.577193 4.816533 4.442899 19 O 3.801544 3.801431 4.403169 5.032928 5.032858 20 H 4.663844 4.213445 3.697392 3.629184 4.167781 21 H 4.213354 4.663775 4.631528 4.168065 3.629053 22 O 3.942503 4.688563 5.413498 5.621763 4.983661 23 O 4.688757 3.942537 4.095644 4.983615 5.621582 6 7 8 9 10 6 C 0.000000 7 H 2.138599 0.000000 8 H 3.393269 2.462648 0.000000 9 H 3.919711 4.312458 2.496465 0.000000 10 H 3.295574 4.758582 4.133537 2.508246 0.000000 11 H 2.121367 4.133422 4.758325 4.197748 2.256608 12 H 1.101394 2.496465 4.312458 5.021001 4.197959 13 H 3.293707 4.753730 4.128763 2.504737 1.801517 14 H 2.120176 4.128879 4.753991 4.194540 2.886586 15 C 4.577261 4.394087 3.702634 4.052310 4.148494 16 C 4.142947 4.664213 4.293309 4.027471 3.221659 17 C 3.655488 4.293330 4.664063 4.795079 3.663821 18 C 3.813903 3.702704 4.393799 5.275670 4.726530 19 O 4.403295 3.820739 3.820483 4.877290 4.954464 20 H 4.631460 5.415807 4.746811 3.866857 2.820645 21 H 3.697292 4.746717 5.415656 5.367821 3.766599 22 O 4.095761 3.740691 4.994087 6.212530 5.672247 23 O 5.413584 4.994462 3.740710 4.033619 4.705089 11 12 13 14 15 11 H 0.000000 12 H 2.508345 0.000000 13 H 2.886792 4.194327 0.000000 14 H 1.801518 2.504638 2.254493 0.000000 15 C 4.725978 5.275811 5.489434 5.937719 0.000000 16 C 3.663195 4.795082 4.822961 5.128270 1.497255 17 C 3.221199 4.027472 5.128547 4.822710 2.303742 18 C 4.148199 4.052495 5.937859 5.489354 2.272748 19 O 4.954073 4.877532 6.126546 6.126506 1.409269 20 H 3.765885 5.367747 4.558840 5.196475 2.268174 21 H 2.820275 3.866743 5.196844 4.558511 3.379165 22 O 4.704970 4.033878 6.713387 5.919834 3.403866 23 O 5.671668 6.212694 5.919829 6.713273 1.216855 16 17 18 19 20 16 C 0.000000 17 C 1.348789 0.000000 18 C 2.303742 1.497255 0.000000 19 O 2.356204 2.356204 1.409269 0.000000 20 H 1.090236 2.216321 3.379165 3.382879 0.000000 21 H 2.216321 1.090236 2.268175 3.382880 2.760598 22 O 3.504659 2.507064 1.216855 2.241655 4.564825 23 O 2.507063 3.504659 3.403866 2.241655 2.926239 21 22 23 21 H 0.000000 22 O 2.926240 0.000000 23 O 4.564824 4.446409 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1237178 0.6172119 0.5227053 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0672267903 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.923118927376E-01 A.U. after 11 cycles Convg = 0.4626D-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=7.00D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=7.96D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000609859 -0.000003025 0.000352176 2 6 0.000609553 0.000002972 0.000351946 3 6 0.000459406 -0.000005140 0.000250367 4 6 0.000297801 0.000002033 0.000132961 5 6 0.000297135 -0.000002147 0.000132519 6 6 0.000459680 0.000005092 0.000250544 7 1 0.000062794 0.000000900 0.000034496 8 1 0.000062713 -0.000000893 0.000034464 9 1 0.000038099 -0.000000343 0.000020418 10 1 0.000014444 -0.000000473 0.000018957 11 1 0.000014263 0.000000559 0.000019016 12 1 0.000038157 0.000000339 0.000020459 13 1 0.000022726 -0.000000865 -0.000002147 14 1 0.000022584 0.000000802 -0.000002335 15 6 -0.000350083 -0.000002719 -0.000186053 16 6 -0.000588302 0.000002291 -0.000352429 17 6 -0.000588256 -0.000002200 -0.000352412 18 6 -0.000350036 0.000002765 -0.000186044 19 8 -0.000261342 0.000000010 -0.000102589 20 1 -0.000064372 -0.000002382 -0.000035585 21 1 -0.000064360 0.000002390 -0.000035583 22 8 -0.000371191 0.000002232 -0.000181579 23 8 -0.000371272 -0.000002198 -0.000181569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609859 RMS 0.000223729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.94080 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284729 -0.724342 1.617026 2 6 0 1.284683 0.724022 1.617095 3 6 0 1.960489 1.409082 0.681433 4 6 0 2.743343 0.760880 -0.397162 5 6 0 2.743189 -0.760914 -0.397382 6 6 0 1.960509 -1.409269 0.681246 7 1 0 0.714251 -1.231535 2.410047 8 1 0 0.714111 1.231103 2.410120 9 1 0 1.971226 2.510388 0.673646 10 1 0 2.348712 1.128498 -1.385208 11 1 0 2.348177 -1.128174 -1.385412 12 1 0 1.971308 -2.510574 0.673349 13 1 0 3.805115 1.127075 -0.324954 14 1 0 3.804909 -1.127338 -0.325608 15 6 0 -1.697244 1.136446 -0.429877 16 6 0 -0.851324 0.674399 -1.575615 17 6 0 -0.851391 -0.674378 -1.575588 18 6 0 -1.697360 -1.136295 -0.429833 19 8 0 -2.201596 0.000114 0.233743 20 1 0 -0.350749 1.380298 -2.238746 21 1 0 -0.350884 -1.380352 -2.238690 22 8 0 -2.014823 -2.223112 0.015989 23 8 0 -2.014592 2.223313 0.015907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448364 0.000000 3 C 2.425589 1.342194 0.000000 4 C 2.896617 2.487223 1.482022 0.000000 5 C 2.487224 2.896618 2.546634 1.521795 0.000000 6 C 1.342194 2.425589 2.818350 2.546633 1.482022 7 H 1.100714 2.185948 3.393239 3.995917 3.495673 8 H 2.185948 1.100714 2.138574 3.495672 3.995918 9 H 3.438709 2.133668 1.101387 2.191705 3.527669 10 H 3.684899 3.210854 2.121426 1.125660 2.168246 11 H 3.210706 3.684658 3.295424 2.168254 1.125663 12 H 2.133668 3.438709 3.919678 3.527668 2.191705 13 H 3.681219 3.207271 2.120138 1.125466 2.167358 14 H 3.207420 3.681464 3.293849 2.167351 1.125464 15 C 4.067494 3.640340 3.832539 4.456561 4.828921 16 C 4.088050 3.841664 3.679717 3.783895 4.045847 17 C 3.841652 4.087977 4.164327 4.046080 3.783736 18 C 3.640356 4.067343 4.592789 4.829098 4.456505 19 O 3.820049 3.819928 4.416851 5.042740 5.042656 20 H 4.687353 4.239440 3.724258 3.653562 4.189017 21 H 4.239354 4.687276 4.653010 4.189313 3.653410 22 O 3.961903 4.704878 5.425749 5.631612 4.994755 23 O 4.705079 3.961930 4.111833 4.994725 5.631421 6 7 8 9 10 6 C 0.000000 7 H 2.138574 0.000000 8 H 3.393240 2.462638 0.000000 9 H 3.919679 4.312431 2.496448 0.000000 10 H 3.295633 4.758695 4.133639 2.508186 0.000000 11 H 2.121409 4.133510 4.758406 4.197732 2.256673 12 H 1.101386 2.496448 4.312431 5.020962 4.197968 13 H 3.293638 4.753600 4.128651 2.504777 1.801458 14 H 2.120155 4.128781 4.753892 4.194515 2.886530 15 C 4.592865 4.414500 3.726818 4.069785 4.157221 16 C 4.164312 4.687122 4.318170 4.049298 3.237699 17 C 3.679693 4.318210 4.686952 4.813414 3.677943 18 C 3.832625 3.726910 4.414193 5.289091 4.734208 19 O 4.416983 3.841279 3.841002 4.889523 4.959795 20 H 4.652951 5.437570 4.771598 3.892391 2.842362 21 H 3.724164 4.771521 5.437403 5.386256 3.782933 22 O 4.111955 3.763321 5.011042 6.223112 5.677771 23 O 5.425841 5.011434 3.763318 4.049911 4.711705 11 12 13 14 15 11 H 0.000000 12 H 2.508297 0.000000 13 H 2.886762 4.194275 0.000000 14 H 1.801459 2.504666 2.254413 0.000000 15 C 4.733601 5.289247 5.503367 5.950570 0.000000 16 C 3.677262 4.813434 4.842674 5.146774 1.497259 17 C 3.237179 4.049316 5.147074 4.842391 2.303737 18 C 4.156870 4.069986 5.950721 5.503264 2.272740 19 O 4.959348 4.889779 6.137000 6.136948 1.409259 20 H 3.782171 5.386198 4.582350 5.217071 2.268154 21 H 2.841937 3.892294 5.217462 4.581977 3.379166 22 O 4.711537 4.050185 6.723963 5.931838 3.403863 23 O 5.677140 6.223288 5.931856 6.723845 1.216846 16 17 18 19 20 16 C 0.000000 17 C 1.348778 0.000000 18 C 2.303737 1.497259 0.000000 19 O 2.356199 2.356199 1.409260 0.000000 20 H 1.090234 2.216329 3.379166 3.382861 0.000000 21 H 2.216329 1.090234 2.268154 3.382861 2.760650 22 O 3.504641 2.507044 1.216846 2.241659 4.564815 23 O 2.507043 3.504641 3.403863 2.241659 2.926176 21 22 23 21 H 0.000000 22 O 2.926178 0.000000 23 O 4.564815 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): 1.1220020 0.6124486 0.5196527 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.5545650466 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.924500045849E-01 A.U. after 11 cycles Convg = 0.4392D-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=7.99D-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 0.000569867 -0.000002832 0.000323035 2 6 0.000569528 0.000002785 0.000322782 3 6 0.000433696 -0.000004754 0.000231871 4 6 0.000289357 0.000001831 0.000127586 5 6 0.000288595 -0.000001955 0.000127083 6 6 0.000433997 0.000004712 0.000232061 7 1 0.000058302 0.000000827 0.000031457 8 1 0.000058211 -0.000000817 0.000031421 9 1 0.000035913 -0.000000315 0.000018875 10 1 0.000014927 -0.000000402 0.000017697 11 1 0.000014723 0.000000501 0.000017762 12 1 0.000035978 0.000000310 0.000018920 13 1 0.000022185 -0.000000801 -0.000001102 14 1 0.000022023 0.000000730 -0.000001316 15 6 -0.000331631 -0.000002581 -0.000172990 16 6 -0.000550546 0.000002181 -0.000324065 17 6 -0.000550495 -0.000002093 -0.000324043 18 6 -0.000331573 0.000002622 -0.000172980 19 8 -0.000253388 0.000000010 -0.000098744 20 1 -0.000060068 -0.000002282 -0.000032515 21 1 -0.000060054 0.000002290 -0.000032513 22 8 -0.000354725 0.000002136 -0.000170142 23 8 -0.000354823 -0.000002104 -0.000170140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569867 RMS 0.000210046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.19964 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297235 -0.724337 1.624141 2 6 0 1.297180 0.724017 1.624205 3 6 0 1.970128 1.409069 0.686494 4 6 0 2.749878 0.760876 -0.394339 5 6 0 2.749705 -0.760912 -0.394572 6 6 0 1.970154 -1.409257 0.686313 7 1 0 0.729082 -1.231531 2.418811 8 1 0 0.728920 1.231098 2.418868 9 1 0 1.980708 2.510369 0.678563 10 1 0 2.352594 1.128544 -1.381276 11 1 0 2.351991 -1.128197 -1.381481 12 1 0 1.980808 -2.510555 0.678280 13 1 0 3.811874 1.127021 -0.325087 14 1 0 3.811642 -1.127310 -0.325804 15 6 0 -1.704647 1.136442 -0.433637 16 6 0 -0.863396 0.674395 -1.582812 17 6 0 -0.863462 -0.674372 -1.582785 18 6 0 -1.704762 -1.136290 -0.433594 19 8 0 -2.205984 0.000114 0.232250 20 1 0 -0.365799 1.380325 -2.248145 21 1 0 -0.365931 -1.380377 -2.248087 22 8 0 -2.020777 -2.223120 0.013202 23 8 0 -2.020548 2.223321 0.013119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448354 0.000000 3 C 2.425570 1.342184 0.000000 4 C 2.896601 2.487209 1.482013 0.000000 5 C 2.487210 2.896602 2.546617 1.521788 0.000000 6 C 1.342184 2.425570 2.818326 2.546617 1.482014 7 H 1.100701 2.185933 3.393211 3.995887 3.495643 8 H 2.185933 1.100701 2.138549 3.495643 3.995889 9 H 3.438688 2.133659 1.101379 2.191681 3.527641 10 H 3.685035 3.210989 2.121473 1.125636 2.168254 11 H 3.210822 3.684762 3.295460 2.168262 1.125639 12 H 2.133659 3.438688 3.919647 3.527640 2.191681 13 H 3.681091 3.207154 2.120112 1.125475 2.167330 14 H 3.207322 3.681367 3.293803 2.167323 1.125472 15 C 4.087573 3.662756 3.851363 4.470502 4.841770 16 C 4.112096 3.867236 3.703830 3.804694 4.065282 17 C 3.867232 4.112013 4.185640 4.065534 3.804512 18 C 3.662781 4.087412 4.608500 4.841962 4.470426 19 O 3.838585 3.838455 4.430734 5.052914 5.052813 20 H 4.710614 4.265130 3.750932 3.678010 4.210344 21 H 4.265051 4.710526 4.674393 4.210654 3.677831 22 O 3.981292 4.721206 5.438147 5.641762 5.006180 23 O 4.721416 3.981311 4.128189 5.006170 5.641558 6 7 8 9 10 6 C 0.000000 7 H 2.138549 0.000000 8 H 3.393212 2.462629 0.000000 9 H 3.919647 4.312405 2.496431 0.000000 10 H 3.295697 4.758823 4.133755 2.508122 0.000000 11 H 2.121454 4.133609 4.758496 4.197713 2.256741 12 H 1.101379 2.496431 4.312406 5.020924 4.197980 13 H 3.293565 4.753456 4.128526 2.504822 1.801398 14 H 2.120131 4.128674 4.753787 4.194494 2.886472 15 C 4.608583 4.434726 3.750733 4.087359 4.166448 16 C 4.185635 4.709727 4.342676 4.071062 3.254145 17 C 3.703814 4.342740 4.709536 4.831725 3.692442 18 C 3.851456 3.750851 4.434397 5.302613 4.742332 19 O 4.430873 3.861685 3.861384 4.901935 4.965627 20 H 4.674344 5.459032 4.796008 3.917743 2.864353 21 H 3.750844 4.795951 5.458844 5.404618 3.799529 22 O 4.128315 3.785754 5.027891 6.233819 5.683713 23 O 5.438246 5.028302 3.785725 4.066357 4.718818 11 12 13 14 15 11 H 0.000000 12 H 2.508248 0.000000 13 H 2.886734 4.194223 0.000000 14 H 1.801399 2.504697 2.254331 0.000000 15 C 4.741657 5.302785 5.517597 5.963695 0.000000 16 C 3.691691 4.831764 4.862601 5.165482 1.497262 17 C 3.253554 4.071100 5.165809 4.862279 2.303732 18 C 4.166029 4.087578 5.963860 5.517465 2.272733 19 O 4.965114 4.902207 6.147777 6.147710 1.409250 20 H 3.798707 5.404579 4.606003 5.237810 2.268134 21 H 2.863861 3.917666 5.238227 4.605577 3.379167 22 O 4.718591 4.066649 6.734813 5.944144 3.403860 23 O 5.683017 6.234010 5.944191 6.734690 1.216836 16 17 18 19 20 16 C 0.000000 17 C 1.348767 0.000000 18 C 2.303732 1.497262 0.000000 19 O 2.356194 2.356194 1.409251 0.000000 20 H 1.090233 2.216338 3.379167 3.382843 0.000000 21 H 2.216337 1.090233 2.268134 3.382843 2.760702 22 O 3.504624 2.507025 1.216836 2.241663 4.564806 23 O 2.507024 3.504623 3.403860 2.241663 2.926115 21 22 23 21 H 0.000000 22 O 2.926117 0.000000 23 O 4.564806 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): 1.1203706 0.6077043 0.5165797 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.0437548481 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.925794951423E-01 A.U. after 11 cycles Convg = 0.4310D-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=7.83D-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 0.000531257 -0.000002591 0.000295176 2 6 0.000530872 0.000002552 0.000294890 3 6 0.000409356 -0.000004317 0.000214355 4 6 0.000281848 0.000001613 0.000122713 5 6 0.000280980 -0.000001748 0.000122137 6 6 0.000409684 0.000004279 0.000214561 7 1 0.000053926 0.000000745 0.000028569 8 1 0.000053824 -0.000000733 0.000028530 9 1 0.000033856 -0.000000282 0.000017426 10 1 0.000015430 -0.000000328 0.000016466 11 1 0.000015197 0.000000442 0.000016542 12 1 0.000033928 0.000000279 0.000017475 13 1 0.000021759 -0.000000733 -0.000000063 14 1 0.000021574 0.000000651 -0.000000308 15 6 -0.000314091 -0.000002439 -0.000160593 16 6 -0.000515281 0.000002081 -0.000297774 17 6 -0.000515223 -0.000001993 -0.000297751 18 6 -0.000314023 0.000002477 -0.000160578 19 8 -0.000245411 0.000000008 -0.000094586 20 1 -0.000056056 -0.000002189 -0.000029686 21 1 -0.000056042 0.000002196 -0.000029683 22 8 -0.000338625 0.000002064 -0.000158906 23 8 -0.000338739 -0.000002035 -0.000158912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531257 RMS 0.000197101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.45848 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309661 -0.724333 1.631066 2 6 0 1.309597 0.724012 1.631122 3 6 0 1.979835 1.409056 0.691481 4 6 0 2.756675 0.760872 -0.391438 5 6 0 2.756479 -0.760909 -0.391686 6 6 0 1.979868 -1.409246 0.691307 7 1 0 0.743704 -1.231527 2.427281 8 1 0 0.743514 1.231094 2.427319 9 1 0 1.990248 2.510350 0.683402 10 1 0 2.356931 1.128593 -1.377333 11 1 0 2.356245 -1.128218 -1.377540 12 1 0 1.990369 -2.510537 0.683135 13 1 0 3.818875 1.126963 -0.324939 14 1 0 3.818613 -1.127285 -0.325730 15 6 0 -1.712128 1.136439 -0.437358 16 6 0 -0.875452 0.674391 -1.589872 17 6 0 -0.875516 -0.674366 -1.589844 18 6 0 -1.712242 -1.136287 -0.437314 19 8 0 -2.210515 0.000114 0.230729 20 1 0 -0.380779 1.380353 -2.257345 21 1 0 -0.380907 -1.380402 -2.257286 22 8 0 -2.026840 -2.223127 0.010429 23 8 0 -2.026613 2.223329 0.010346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448344 0.000000 3 C 2.425552 1.342174 0.000000 4 C 2.896585 2.487196 1.482005 0.000000 5 C 2.487196 2.896586 2.546602 1.521781 0.000000 6 C 1.342174 2.425552 2.818302 2.546601 1.482005 7 H 1.100687 2.185918 3.393185 3.995859 3.495615 8 H 2.185918 1.100687 2.138526 3.495614 3.995860 9 H 3.438668 2.133650 1.101372 2.191658 3.527614 10 H 3.685182 3.211136 2.121521 1.125612 2.168261 11 H 3.210945 3.684870 3.295496 2.168271 1.125615 12 H 2.133650 3.438668 3.919617 3.527613 2.191658 13 H 3.680951 3.207027 2.120083 1.125484 2.167303 14 H 3.207219 3.681267 3.293759 2.167295 1.125481 15 C 4.107562 3.685041 3.870296 4.484792 4.854943 16 C 4.135891 3.892519 3.727864 3.825711 4.084931 17 C 3.892526 4.135795 4.206914 4.085204 3.825501 18 C 3.685078 4.107389 4.624325 4.855155 4.484691 19 O 3.857124 3.856982 4.444822 5.063479 5.063357 20 H 4.733606 4.290493 3.777420 3.702564 4.231793 21 H 4.290423 4.733505 4.695680 4.232122 3.702354 22 O 4.000636 4.737519 5.450691 5.652235 5.017960 23 O 4.737739 4.000645 4.144709 5.017973 5.652016 6 7 8 9 10 6 C 0.000000 7 H 2.138526 0.000000 8 H 3.393185 2.462622 0.000000 9 H 3.919617 4.312381 2.496415 0.000000 10 H 3.295766 4.758966 4.133884 2.508054 0.000000 11 H 2.121500 4.133718 4.758593 4.197690 2.256811 12 H 1.101372 2.496414 4.312381 5.020887 4.197995 13 H 3.293487 4.753301 4.128391 2.504872 1.801337 14 H 2.120105 4.128559 4.753679 4.194478 2.886411 15 C 4.624418 4.454720 3.774323 4.105036 4.176225 16 C 4.206920 4.731988 4.366783 4.092768 3.271050 17 C 3.727857 4.366874 4.731769 4.850017 3.707362 18 C 3.870396 3.774472 4.454363 5.316238 4.750945 19 O 4.444968 3.881905 3.881573 4.914529 4.972010 20 H 4.695643 5.480155 4.819999 3.942924 2.886669 21 H 3.777339 4.819967 5.479942 5.422911 3.816429 22 O 4.144841 3.807933 5.044588 6.244653 5.690110 23 O 5.450798 5.045023 3.807872 4.082959 4.726474 11 12 13 14 15 11 H 0.000000 12 H 2.508197 0.000000 13 H 2.886710 4.194169 0.000000 14 H 1.801339 2.504729 2.254248 0.000000 15 C 4.750187 5.316431 5.532154 5.977123 0.000000 16 C 3.706528 4.850079 4.882784 5.184432 1.497266 17 C 3.270372 4.092830 5.184793 4.882414 2.303728 18 C 4.175724 4.105277 5.977305 5.531987 2.272726 19 O 4.971414 4.914821 6.158904 6.158819 1.409242 20 H 3.815532 5.422895 4.629848 5.258733 2.268114 21 H 2.886096 3.942871 5.259183 4.629356 3.379168 22 O 4.726174 4.083272 6.745959 5.956776 3.403857 23 O 5.689336 6.244861 5.956858 6.745830 1.216828 16 17 18 19 20 16 C 0.000000 17 C 1.348758 0.000000 18 C 2.303728 1.497266 0.000000 19 O 2.356189 2.356190 1.409242 0.000000 20 H 1.090231 2.216347 3.379169 3.382825 0.000000 21 H 2.216347 1.090231 2.268114 3.382826 2.760755 22 O 3.504607 2.507006 1.216827 2.241667 4.564799 23 O 2.507006 3.504607 3.403858 2.241668 2.926056 21 22 23 21 H 0.000000 22 O 2.926058 0.000000 23 O 4.564798 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): 1.1188252 0.6029789 0.5134865 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.5347638542 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.927008535367E-01 A.U. after 11 cycles Convg = 0.4177D-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=8.08D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494105 -0.000002318 0.000268644 2 6 0.000493672 0.000002285 0.000268325 3 6 0.000386337 -0.000003838 0.000197805 4 6 0.000275183 0.000001383 0.000118299 5 6 0.000274181 -0.000001527 0.000117634 6 6 0.000386707 0.000003804 0.000198035 7 1 0.000049683 0.000000657 0.000025840 8 1 0.000049566 -0.000000642 0.000025795 9 1 0.000031921 -0.000000247 0.000016064 10 1 0.000015945 -0.000000252 0.000015270 11 1 0.000015679 0.000000383 0.000015354 12 1 0.000032003 0.000000244 0.000016121 13 1 0.000021435 -0.000000662 0.000000963 14 1 0.000021223 0.000000566 0.000000684 15 6 -0.000297444 -0.000002294 -0.000148855 16 6 -0.000482422 0.000001988 -0.000273469 17 6 -0.000482355 -0.000001901 -0.000273441 18 6 -0.000297370 0.000002331 -0.000148837 19 8 -0.000237395 0.000000006 -0.000090165 20 1 -0.000052329 -0.000002102 -0.000027082 21 1 -0.000052313 0.000002109 -0.000027080 22 8 -0.000322939 0.000002014 -0.000147945 23 8 -0.000323076 -0.000001987 -0.000147960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494105 RMS 0.000184890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.71731 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321984 -0.724328 1.637777 2 6 0 1.321908 0.724007 1.637824 3 6 0 1.989611 1.409044 0.696389 4 6 0 2.763762 0.760868 -0.388448 5 6 0 2.763539 -0.760907 -0.388715 6 6 0 1.989654 -1.409235 0.696222 7 1 0 0.758071 -1.231524 2.435422 8 1 0 0.757849 1.231091 2.435438 9 1 0 1.999850 2.510331 0.688158 10 1 0 2.361772 1.128646 -1.373379 11 1 0 2.360986 -1.128235 -1.373588 12 1 0 1.999997 -2.510520 0.687912 13 1 0 3.826147 1.126901 -0.324473 14 1 0 3.825846 -1.127263 -0.325356 15 6 0 -1.719689 1.136437 -0.441034 16 6 0 -0.887499 0.674388 -1.596795 17 6 0 -0.887561 -0.674361 -1.596766 18 6 0 -1.719800 -1.136283 -0.440990 19 8 0 -2.215187 0.000114 0.229186 20 1 0 -0.395697 1.380380 -2.266352 21 1 0 -0.395821 -1.380426 -2.266291 22 8 0 -2.033007 -2.223135 0.007679 23 8 0 -2.032783 2.223337 0.007596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448335 0.000000 3 C 2.425534 1.342164 0.000000 4 C 2.896570 2.487184 1.481996 0.000000 5 C 2.487184 2.896572 2.546586 1.521775 0.000000 6 C 1.342164 2.425535 2.818279 2.546586 1.481997 7 H 1.100675 2.185904 3.393160 3.995832 3.495588 8 H 2.185904 1.100675 2.138504 3.495587 3.995834 9 H 3.438648 2.133641 1.101365 2.191635 3.527588 10 H 3.685341 3.211292 2.121572 1.125587 2.168269 11 H 3.211072 3.684981 3.295529 2.168280 1.125590 12 H 2.133641 3.438648 3.919587 3.527586 2.191635 13 H 3.680802 3.206891 2.120053 1.125493 2.167276 14 H 3.207113 3.681166 3.293718 2.167266 1.125490 15 C 4.127430 3.707163 3.889339 4.499461 4.868468 16 C 4.159408 3.917486 3.751823 3.846984 4.104827 17 C 3.917506 4.159297 4.228150 4.105128 3.846740 18 C 3.707213 4.127242 4.640265 4.868703 4.499330 19 O 3.875632 3.875477 4.459113 5.074461 5.074314 20 H 4.756307 4.315505 3.803729 3.727265 4.253399 21 H 4.315445 4.756190 4.716875 4.253751 3.727016 22 O 4.019901 4.753785 5.463379 5.663054 5.030118 23 O 4.754018 4.019899 4.161390 5.030161 5.662815 6 7 8 9 10 6 C 0.000000 7 H 2.138503 0.000000 8 H 3.393160 2.462615 0.000000 9 H 3.919588 4.312358 2.496399 0.000000 10 H 3.295840 4.759121 4.134024 2.507982 0.000000 11 H 2.121547 4.133832 4.758692 4.197664 2.256882 12 H 1.101365 2.496399 4.312358 5.020851 4.198015 13 H 3.293404 4.753134 4.128246 2.504927 1.801277 14 H 2.120078 4.128440 4.753570 4.194468 2.886346 15 C 4.640369 4.474431 3.797531 4.122818 4.186604 16 C 4.228170 4.753859 4.390443 4.114423 3.288469 17 C 3.751826 4.390567 4.753608 4.868293 3.722755 18 C 3.889448 3.797718 4.474040 5.329969 4.760093 19 O 4.459268 3.901881 3.901511 4.927310 4.978991 20 H 4.716853 5.500901 4.843530 3.967942 2.909366 21 H 3.803657 4.843527 5.500657 5.441140 3.833674 22 O 4.161529 3.829797 5.061083 6.255612 5.697003 23 O 5.463496 5.061549 3.829699 4.099715 4.734719 11 12 13 14 15 11 H 0.000000 12 H 2.508148 0.000000 13 H 2.886690 4.194112 0.000000 14 H 1.801279 2.504762 2.254165 0.000000 15 C 4.759234 5.330186 5.547069 5.990883 0.000000 16 C 3.721818 4.868383 4.903267 5.203664 1.497269 17 C 3.287684 4.114514 5.204067 4.902837 2.303723 18 C 4.186003 4.123086 5.991086 5.546859 2.272720 19 O 4.978295 4.927626 6.170405 6.170298 1.409234 20 H 3.832686 5.441152 4.653936 5.279884 2.268094 21 H 2.908694 3.967918 5.280375 4.653364 3.379170 22 O 4.734330 4.100053 6.757422 5.969758 3.403855 23 O 5.696132 6.255841 5.969883 6.757286 1.216819 16 17 18 19 20 16 C 0.000000 17 C 1.348749 0.000000 18 C 2.303724 1.497269 0.000000 19 O 2.356185 2.356185 1.409235 0.000000 20 H 1.090230 2.216357 3.379170 3.382808 0.000000 21 H 2.216356 1.090230 2.268095 3.382808 2.760807 22 O 3.504592 2.506989 1.216819 2.241671 4.564792 23 O 2.506988 3.504592 3.403856 2.241672 2.925998 21 22 23 21 H 0.000000 22 O 2.926000 0.000000 23 O 4.564791 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): 1.1173674 0.5982729 0.5103737 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.0275955068 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.928145643246E-01 A.U. after 11 cycles Convg = 0.3953D-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=3.85D-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 0.000458484 -0.000002011 0.000243479 2 6 0.000457989 0.000001986 0.000243115 3 6 0.000364596 -0.000003325 0.000182203 4 6 0.000269265 0.000001142 0.000114304 5 6 0.000268107 -0.000001301 0.000113534 6 6 0.000365017 0.000003298 0.000182462 7 1 0.000045587 0.000000565 0.000023269 8 1 0.000045452 -0.000000546 0.000023219 9 1 0.000030101 -0.000000210 0.000014788 10 1 0.000016466 -0.000000174 0.000014111 11 1 0.000016157 0.000000327 0.000014205 12 1 0.000030194 0.000000206 0.000014852 13 1 0.000021200 -0.000000588 0.000001972 14 1 0.000020957 0.000000478 0.000001650 15 6 -0.000281661 -0.000002141 -0.000137767 16 6 -0.000451873 0.000001907 -0.000251047 17 6 -0.000451794 -0.000001819 -0.000251012 18 6 -0.000281585 0.000002191 -0.000137736 19 8 -0.000229344 -0.000000009 -0.000085541 20 1 -0.000048874 -0.000002022 -0.000024692 21 1 -0.000048856 0.000002028 -0.000024692 22 8 -0.000307713 0.000001977 -0.000137324 23 8 -0.000307874 -0.000001958 -0.000137351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458484 RMS 0.000173403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.97615 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334178 -0.724324 1.644251 2 6 0 1.334086 0.724002 1.644288 3 6 0 1.999457 1.409033 0.701210 4 6 0 2.771167 0.760864 -0.385359 5 6 0 2.770909 -0.760905 -0.385648 6 6 0 1.999511 -1.409224 0.701052 7 1 0 0.772138 -1.231521 2.443201 8 1 0 0.771876 1.231088 2.443188 9 1 0 2.009516 2.510313 0.692827 10 1 0 2.367169 1.128704 -1.369415 11 1 0 2.366258 -1.128249 -1.369627 12 1 0 2.009696 -2.510503 0.692605 13 1 0 3.833718 1.126835 -0.323653 14 1 0 3.833369 -1.127246 -0.324650 15 6 0 -1.727331 1.136434 -0.444661 16 6 0 -0.899543 0.674385 -1.603583 17 6 0 -0.899603 -0.674355 -1.603553 18 6 0 -1.727439 -1.136280 -0.444615 19 8 0 -2.220000 0.000114 0.227630 20 1 0 -0.410565 1.380408 -2.275171 21 1 0 -0.410683 -1.380450 -2.275107 22 8 0 -2.039278 -2.223141 0.004960 23 8 0 -2.039057 2.223344 0.004876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448326 0.000000 3 C 2.425518 1.342156 0.000000 4 C 2.896556 2.487172 1.481988 0.000000 5 C 2.487173 2.896558 2.546572 1.521769 0.000000 6 C 1.342156 2.425518 2.818257 2.546571 1.481989 7 H 1.100662 2.185891 3.393136 3.995806 3.495562 8 H 2.185891 1.100662 2.138483 3.495561 3.995808 9 H 3.438629 2.133633 1.101358 2.191613 3.527562 10 H 3.685508 3.211456 2.121623 1.125561 2.168277 11 H 3.211200 3.685091 3.295558 2.168290 1.125566 12 H 2.133633 3.438629 3.919559 3.527561 2.191613 13 H 3.680644 3.206747 2.120022 1.125503 2.167249 14 H 3.207005 3.681067 3.293681 2.167237 1.125499 15 C 4.147145 3.729085 3.908488 4.514538 4.882370 16 C 4.182622 3.942109 3.775709 3.868548 4.125002 17 C 3.942145 4.182492 4.249351 4.125337 3.868261 18 C 3.729151 4.146939 4.656317 4.882635 4.514368 19 O 3.894073 3.893900 4.473606 5.085887 5.085709 20 H 4.778692 4.340142 3.829865 3.752152 4.275195 21 H 4.340094 4.778556 4.737980 4.275575 3.751855 22 O 4.039051 4.769972 5.476206 5.674241 5.042678 23 O 4.770221 4.039034 4.178227 5.042756 5.673978 6 7 8 9 10 6 C 0.000000 7 H 2.138482 0.000000 8 H 3.393136 2.462609 0.000000 9 H 3.919559 4.312336 2.496384 0.000000 10 H 3.295920 4.759289 4.134172 2.507908 0.000000 11 H 2.121594 4.133950 4.758790 4.197632 2.256953 12 H 1.101358 2.496384 4.312336 5.020816 4.198041 13 H 3.293316 4.752956 4.128093 2.504986 1.801218 14 H 2.120050 4.128318 4.753463 4.194465 2.886276 15 C 4.656435 4.493807 3.820296 4.140706 4.197637 16 C 4.249387 4.775297 4.413605 4.136031 3.306455 17 C 3.775725 4.413771 4.775004 4.886558 3.738669 18 C 3.908607 3.820529 4.493374 5.343805 4.769824 19 O 4.473772 3.921552 3.921136 4.940275 4.986621 20 H 4.737976 5.521231 4.866556 3.992804 2.932499 21 H 3.829803 4.866588 5.520950 5.459307 3.851311 22 O 4.178375 3.851284 5.077326 6.266696 5.704432 23 O 5.476335 5.077828 3.851140 4.116622 4.743600 11 12 13 14 15 11 H 0.000000 12 H 2.508100 0.000000 13 H 2.886676 4.194051 0.000000 14 H 1.801220 2.504794 2.254081 0.000000 15 C 4.768838 5.344052 5.562373 6.005001 0.000000 16 C 3.737604 4.886682 4.924092 5.223218 1.497272 17 C 3.305539 4.136157 5.223672 4.923589 2.303720 18 C 4.196911 4.141007 6.005230 5.562110 2.272714 19 O 4.985799 4.940620 6.182306 6.182171 1.409227 20 H 3.850209 5.459354 4.678317 5.301305 2.268075 21 H 2.931706 3.992814 5.301847 4.677646 3.379172 22 O 4.743102 4.116991 6.769224 5.983111 3.403853 23 O 5.703441 6.266951 5.983289 6.769079 1.216811 16 17 18 19 20 16 C 0.000000 17 C 1.348741 0.000000 18 C 2.303720 1.497272 0.000000 19 O 2.356181 2.356181 1.409228 0.000000 20 H 1.090228 2.216367 3.379173 3.382791 0.000000 21 H 2.216366 1.090228 2.268076 3.382792 2.760858 22 O 3.504578 2.506972 1.216811 2.241675 4.564785 23 O 2.506972 3.504577 3.403854 2.241676 2.925943 21 22 23 21 H 0.000000 22 O 2.925945 0.000000 23 O 4.564785 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): 1.1159988 0.5935867 0.5072421 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.5222955181 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.929211047758E-01 A.U. after 11 cycles Convg = 0.3751D-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=4.23D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.53D-07 Max=7.92D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.17D-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 0.000424448 -0.000001683 0.000219698 2 6 0.000423872 0.000001664 0.000219277 3 6 0.000344097 -0.000002793 0.000167529 4 6 0.000263996 0.000000898 0.000110692 5 6 0.000262652 -0.000001071 0.000109794 6 6 0.000344573 0.000002770 0.000167822 7 1 0.000041649 0.000000468 0.000020854 8 1 0.000041495 -0.000000446 0.000020795 9 1 0.000028391 -0.000000171 0.000013593 10 1 0.000016985 -0.000000096 0.000012994 11 1 0.000016625 0.000000272 0.000013100 12 1 0.000028498 0.000000167 0.000013667 13 1 0.000021035 -0.000000515 0.000002956 14 1 0.000020758 0.000000387 0.000002582 15 6 -0.000266727 -0.000002005 -0.000127315 16 6 -0.000423521 0.000001832 -0.000230403 17 6 -0.000423440 -0.000001745 -0.000230368 18 6 -0.000266629 0.000002037 -0.000127287 19 8 -0.000221260 0.000000004 -0.000080762 20 1 -0.000045679 -0.000001948 -0.000022505 21 1 -0.000045659 0.000001953 -0.000022502 22 8 -0.000292984 0.000001961 -0.000127089 23 8 -0.000293176 -0.000001941 -0.000127124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424448 RMS 0.000162629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.23498 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346214 -0.724320 1.650467 2 6 0 1.346104 0.723998 1.650490 3 6 0 2.009372 1.409021 0.705937 4 6 0 2.778917 0.760859 -0.382159 5 6 0 2.778616 -0.760903 -0.382477 6 6 0 2.009439 -1.409214 0.705791 7 1 0 0.785859 -1.231517 2.450582 8 1 0 0.785546 1.231086 2.450532 9 1 0 2.019248 2.510296 0.697402 10 1 0 2.373171 1.128767 -1.365442 11 1 0 2.372105 -1.128257 -1.365657 12 1 0 2.019466 -2.510487 0.697211 13 1 0 3.841615 1.126762 -0.322443 14 1 0 3.841207 -1.127235 -0.323582 15 6 0 -1.735053 1.136433 -0.448232 16 6 0 -0.911592 0.674383 -1.610236 17 6 0 -0.911649 -0.674350 -1.610205 18 6 0 -1.735158 -1.136277 -0.448186 19 8 0 -2.224950 0.000114 0.226070 20 1 0 -0.425391 1.380435 -2.283804 21 1 0 -0.425502 -1.380474 -2.283738 22 8 0 -2.045647 -2.223147 0.002280 23 8 0 -2.045431 2.223350 0.002196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448318 0.000000 3 C 2.425502 1.342148 0.000000 4 C 2.896543 2.487161 1.481981 0.000000 5 C 2.487162 2.896545 2.546557 1.521763 0.000000 6 C 1.342148 2.425503 2.818236 2.546557 1.481981 7 H 1.100650 2.185878 3.393113 3.995781 3.495537 8 H 2.185878 1.100650 2.138463 3.495537 3.995784 9 H 3.438611 2.133626 1.101352 2.191593 3.527538 10 H 3.685686 3.211627 2.121674 1.125536 2.168285 11 H 3.211327 3.685195 3.295582 2.168300 1.125541 12 H 2.133626 3.438612 3.919531 3.527536 2.191593 13 H 3.680476 3.206596 2.119988 1.125512 2.167222 14 H 3.206899 3.680973 3.293650 2.167209 1.125508 15 C 4.166671 3.750769 3.927739 4.530049 4.896674 16 C 4.205501 3.966357 3.799523 3.890438 4.145488 17 C 3.966412 4.205349 4.270517 4.145865 3.890098 18 C 3.750855 4.166443 4.672478 4.896975 4.529832 19 O 3.912407 3.912213 4.488293 5.097780 5.097563 20 H 4.800736 4.364376 3.855832 3.777263 4.297212 21 H 4.364343 4.800577 4.758997 4.297629 3.776908 22 O 4.058045 4.786046 5.489167 5.685816 5.055661 23 O 4.786316 4.058010 4.195213 5.055783 5.685523 6 7 8 9 10 6 C 0.000000 7 H 2.138462 0.000000 8 H 3.393113 2.462603 0.000000 9 H 3.919532 4.312314 2.496370 0.000000 10 H 3.296006 4.759468 4.134329 2.507829 0.000000 11 H 2.121641 4.134068 4.758883 4.197593 2.257024 12 H 1.101352 2.496369 4.312315 5.020783 4.198073 13 H 3.293222 4.752767 4.127933 2.505049 1.801160 14 H 2.120022 4.128197 4.753362 4.194470 2.886200 15 C 4.672613 4.512794 3.842554 4.158696 4.209375 16 C 4.270571 4.796252 4.436218 4.157595 3.325064 17 C 3.799555 4.436435 4.795909 4.904812 3.755154 18 C 3.927871 3.842845 4.512309 5.357745 4.780183 19 O 4.488474 3.940855 3.940382 4.953421 4.994946 20 H 4.759015 5.541104 4.889030 4.017516 2.956125 21 H 3.855782 4.889107 5.540776 5.477417 3.869384 22 O 4.195371 3.872329 5.093262 6.277902 5.712438 23 O 5.489312 5.093811 3.872128 4.133675 4.753166 11 12 13 14 15 11 H 0.000000 12 H 2.508055 0.000000 13 H 2.886670 4.193984 0.000000 14 H 1.801162 2.504824 2.253998 0.000000 15 C 4.779041 5.358029 5.578095 6.019502 0.000000 16 C 3.753930 4.904978 4.945303 5.243129 1.497274 17 C 3.323984 4.157764 5.243649 4.944709 2.303717 18 C 4.208495 4.159038 6.019764 5.577765 2.272709 19 O 4.993970 4.953803 6.194628 6.194457 1.409220 20 H 3.868140 5.477504 4.703044 5.323039 2.268056 21 H 2.955180 4.017569 5.323645 4.702250 3.379175 22 O 4.752533 4.134082 6.781385 5.996854 3.403852 23 O 5.711297 6.278189 5.997100 6.781229 1.216803 16 17 18 19 20 16 C 0.000000 17 C 1.348733 0.000000 18 C 2.303717 1.497275 0.000000 19 O 2.356177 2.356177 1.409221 0.000000 20 H 1.090227 2.216377 3.379175 3.382776 0.000000 21 H 2.216376 1.090227 2.268057 3.382776 2.760909 22 O 3.504564 2.506957 1.216803 2.241679 4.564780 23 O 2.506956 3.504564 3.403852 2.241679 2.925890 21 22 23 21 H 0.000000 22 O 2.925893 0.000000 23 O 4.564780 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): 1.1147210 0.5889217 0.5040930 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.0189589620 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.930209422432E-01 A.U. after 11 cycles Convg = 0.3780D-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=4.49D-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 0.000392034 -0.000001347 0.000197297 2 6 0.000391366 0.000001335 0.000196810 3 6 0.000324775 -0.000002255 0.000153756 4 6 0.000259288 0.000000658 0.000107424 5 6 0.000257712 -0.000000845 0.000106372 6 6 0.000325329 0.000002236 0.000154099 7 1 0.000037885 0.000000373 0.000018593 8 1 0.000037705 -0.000000347 0.000018520 9 1 0.000026786 -0.000000133 0.000012478 10 1 0.000017499 -0.000000017 0.000011932 11 1 0.000017077 0.000000223 0.000012045 12 1 0.000026910 0.000000128 0.000012563 13 1 0.000020920 -0.000000448 0.000003912 14 1 0.000020605 0.000000294 0.000003476 15 6 -0.000252614 -0.000001872 -0.000117494 16 6 -0.000397259 0.000001766 -0.000211439 17 6 -0.000397162 -0.000001677 -0.000211394 18 6 -0.000252496 0.000001901 -0.000117458 19 8 -0.000213152 0.000000001 -0.000075886 20 1 -0.000042727 -0.000001880 -0.000020501 21 1 -0.000042704 0.000001885 -0.000020498 22 8 -0.000278777 0.000001952 -0.000117280 23 8 -0.000278999 -0.000001933 -0.000117326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397259 RMS 0.000152549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.49382 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358066 -0.724316 1.656401 2 6 0 1.357934 0.723994 1.656407 3 6 0 2.019353 1.409010 0.710564 4 6 0 2.787038 0.760855 -0.378839 5 6 0 2.786683 -0.760902 -0.379193 6 6 0 2.019437 -1.409205 0.710432 7 1 0 0.799184 -1.231514 2.457529 8 1 0 0.798809 1.231083 2.457435 9 1 0 2.029044 2.510279 0.701879 10 1 0 2.379828 1.128837 -1.361459 11 1 0 2.378568 -1.128257 -1.361680 12 1 0 2.029311 -2.510472 0.701725 13 1 0 3.849865 1.126683 -0.320805 14 1 0 3.849383 -1.127233 -0.322121 15 6 0 -1.742856 1.136431 -0.451744 16 6 0 -0.923650 0.674381 -1.616755 17 6 0 -0.923704 -0.674346 -1.616723 18 6 0 -1.742957 -1.136274 -0.451697 19 8 0 -2.230034 0.000114 0.224516 20 1 0 -0.440183 1.380461 -2.292257 21 1 0 -0.440287 -1.380496 -2.292188 22 8 0 -2.052111 -2.223153 -0.000352 23 8 0 -2.051901 2.223356 -0.000438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448310 0.000000 3 C 2.425487 1.342140 0.000000 4 C 2.896531 2.487151 1.481973 0.000000 5 C 2.487152 2.896533 2.546544 1.521757 0.000000 6 C 1.342140 2.425488 2.818215 2.546543 1.481973 7 H 1.100639 2.185866 3.393091 3.995757 3.495514 8 H 2.185866 1.100639 2.138444 3.495513 3.995761 9 H 3.438594 2.133619 1.101346 2.191573 3.527514 10 H 3.685872 3.211804 2.121726 1.125511 2.168292 11 H 3.211448 3.685291 3.295596 2.168310 1.125516 12 H 2.133618 3.438594 3.919505 3.527512 2.191573 13 H 3.680299 3.206438 2.119954 1.125522 2.167196 14 H 3.206797 3.680888 3.293627 2.167181 1.125517 15 C 4.185973 3.772174 3.947084 4.546021 4.911400 16 C 4.228017 3.990197 3.823266 3.912687 4.166313 17 C 3.990277 4.227836 4.291645 4.166745 3.912281 18 C 3.772284 4.185716 4.688742 4.911747 4.545745 19 O 3.930592 3.930372 4.503167 5.110163 5.109897 20 H 4.822415 4.388180 3.881632 3.802636 4.319481 21 H 4.388165 4.822227 4.779926 4.319944 3.802207 22 O 4.076843 4.801971 5.502256 5.697799 5.069085 23 O 4.802266 4.076787 4.212338 5.069262 5.697468 6 7 8 9 10 6 C 0.000000 7 H 2.138443 0.000000 8 H 3.393092 2.462598 0.000000 9 H 3.919505 4.312294 2.496357 0.000000 10 H 3.296099 4.759660 4.134493 2.507747 0.000000 11 H 2.121687 4.134183 4.758966 4.197545 2.257094 12 H 1.101346 2.496356 4.312295 5.020751 4.198114 13 H 3.293120 4.752566 4.127766 2.505117 1.801103 14 H 2.119994 4.128080 4.753271 4.194485 2.886116 15 C 4.688898 4.531335 3.864239 4.176785 4.221867 16 C 4.291724 4.816678 4.458229 4.179113 3.344350 17 C 3.823317 4.458510 4.816272 4.923055 3.772261 18 C 3.947233 3.864602 4.530784 5.371786 4.791217 19 O 4.503365 3.959724 3.959180 4.966744 5.004014 20 H 4.779970 5.560478 4.910906 4.042081 2.980296 21 H 3.881597 4.911038 5.560092 5.495467 3.887938 22 O 4.212509 3.892867 5.108837 6.289223 5.721060 23 O 5.502420 5.109444 3.892595 4.150865 4.763462 11 12 13 14 15 11 H 0.000000 12 H 2.508014 0.000000 13 H 2.886674 4.193909 0.000000 14 H 1.801105 2.504850 2.253916 0.000000 15 C 4.789877 5.372116 5.594261 6.034411 0.000000 16 C 3.770837 4.923272 4.966941 5.263434 1.497277 17 C 3.343065 4.179336 5.264035 4.966232 2.303714 18 C 4.220794 4.177176 6.034713 5.593848 2.272705 19 O 5.002844 4.967171 6.207390 6.207176 1.409214 20 H 3.886515 5.495606 4.728164 5.345124 2.268038 21 H 2.979163 4.042186 5.345811 4.727216 3.379178 22 O 4.762660 4.151321 6.793924 6.011007 3.403850 23 O 5.719733 6.289551 6.011336 6.793753 1.216796 16 17 18 19 20 16 C 0.000000 17 C 1.348726 0.000000 18 C 2.303714 1.497277 0.000000 19 O 2.356173 2.356173 1.409215 0.000000 20 H 1.090226 2.216387 3.379178 3.382761 0.000000 21 H 2.216386 1.090226 2.268039 3.382762 2.760958 22 O 3.504552 2.506942 1.216796 2.241682 4.564775 23 O 2.506942 3.504551 3.403851 2.241682 2.925840 21 22 23 21 H 0.000000 22 O 2.925843 0.000000 23 O 4.564775 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): 1.1135354 0.5842795 0.5009279 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.5177352914 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.931145315359E-01 A.U. after 11 cycles Convg = 0.3814D-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=8.18D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.85D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.70 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 0.000361286 -0.000001013 0.000176271 2 6 0.000360495 0.000001009 0.000175697 3 6 0.000306589 -0.000001731 0.000140865 4 6 0.000255040 0.000000430 0.000104473 5 6 0.000253185 -0.000000633 0.000103233 6 6 0.000307228 0.000001716 0.000141267 7 1 0.000034304 0.000000279 0.000016472 8 1 0.000034096 -0.000000251 0.000016385 9 1 0.000025277 -0.000000096 0.000011433 10 1 0.000018004 0.000000059 0.000010931 11 1 0.000017502 0.000000181 0.000011051 12 1 0.000025423 0.000000091 0.000011533 13 1 0.000020835 -0.000000386 0.000004835 14 1 0.000020478 0.000000202 0.000004320 15 6 -0.000239276 -0.000001748 -0.000108287 16 6 -0.000372953 0.000001707 -0.000194035 17 6 -0.000372847 -0.000001615 -0.000193987 18 6 -0.000239142 0.000001776 -0.000108246 19 8 -0.000205058 0.000000002 -0.000070963 20 1 -0.000040004 -0.000001819 -0.000018670 21 1 -0.000039979 0.000001823 -0.000018667 22 8 -0.000265109 0.000001949 -0.000107925 23 8 -0.000265372 -0.000001934 -0.000107986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372953 RMS 0.000143144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.75265 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369705 -0.724312 1.662030 2 6 0 1.369543 0.723990 1.662014 3 6 0 2.029396 1.409000 0.715083 4 6 0 2.795554 0.760851 -0.375388 5 6 0 2.795131 -0.760900 -0.375788 6 6 0 2.029502 -1.409195 0.714969 7 1 0 0.812067 -1.231510 2.464009 8 1 0 0.811613 1.231082 2.463859 9 1 0 2.038901 2.510263 0.706249 10 1 0 2.387190 1.128915 -1.357470 11 1 0 2.385686 -1.128246 -1.357697 12 1 0 2.039230 -2.510457 0.706141 13 1 0 3.858492 1.126594 -0.318701 14 1 0 3.857918 -1.127242 -0.320240 15 6 0 -1.750736 1.136430 -0.455190 16 6 0 -0.935722 0.674379 -1.623141 17 6 0 -0.935772 -0.674341 -1.623107 18 6 0 -1.750832 -1.136272 -0.455141 19 8 0 -2.235244 0.000114 0.222976 20 1 0 -0.454949 1.380487 -2.300533 21 1 0 -0.455043 -1.380518 -2.300459 22 8 0 -2.058663 -2.223158 -0.002929 23 8 0 -2.058460 2.223361 -0.003017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448302 0.000000 3 C 2.425473 1.342133 0.000000 4 C 2.896519 2.487141 1.481966 0.000000 5 C 2.487143 2.896522 2.546530 1.521751 0.000000 6 C 1.342133 2.425473 2.818195 2.546529 1.481966 7 H 1.100628 2.185854 3.393070 3.995735 3.495492 8 H 2.185855 1.100628 2.138426 3.495491 3.995739 9 H 3.438578 2.133612 1.101340 2.191553 3.527492 10 H 3.686069 3.211986 2.121778 1.125485 2.168298 11 H 3.211562 3.685374 3.295599 2.168319 1.125492 12 H 2.133611 3.438578 3.919479 3.527490 2.191553 13 H 3.680110 3.206274 2.119919 1.125531 2.167172 14 H 3.206704 3.680815 3.293616 2.167153 1.125525 15 C 4.205012 3.793258 3.966513 4.562475 4.926568 16 C 4.250138 4.013596 3.846931 3.935325 4.187502 17 C 4.013706 4.249921 4.312732 4.188003 3.934836 18 C 3.793399 4.204720 4.705099 4.926973 4.562125 19 O 3.948585 3.948331 4.518216 5.123054 5.122727 20 H 4.843701 4.411524 3.907265 3.828303 4.342028 21 H 4.411533 4.843477 4.800765 4.342550 3.827782 22 O 4.095404 4.817709 5.515463 5.710206 5.082966 23 O 4.818037 4.095321 4.229589 5.083213 5.709827 6 7 8 9 10 6 C 0.000000 7 H 2.138426 0.000000 8 H 3.393071 2.462592 0.000000 9 H 3.919479 4.312275 2.496344 0.000000 10 H 3.296202 4.759866 4.134663 2.507661 0.000000 11 H 2.121731 4.134293 4.759036 4.197485 2.257161 12 H 1.101340 2.496344 4.312276 5.020720 4.198165 13 H 3.293009 4.752351 4.127594 2.505189 1.801048 14 H 2.119967 4.127969 4.753196 4.194513 2.886023 15 C 4.705282 4.549376 3.885285 4.194962 4.235162 16 C 4.312840 4.836525 4.479583 4.200584 3.364362 17 C 3.847006 4.479943 4.836040 4.941283 3.790036 18 C 3.966683 3.885738 4.548742 5.385919 4.802968 19 O 4.518436 3.978094 3.977459 4.980233 5.013870 20 H 4.800841 5.579312 4.932133 4.066500 3.005065 21 H 3.907249 4.932335 5.578853 5.513459 3.907016 22 O 4.229777 3.912830 5.123993 6.300654 5.730339 23 O 5.515651 5.124674 3.912470 4.168182 4.774533 11 12 13 14 15 11 H 0.000000 12 H 2.507981 0.000000 13 H 2.886689 4.193824 0.000000 14 H 1.801051 2.504869 2.253837 0.000000 15 C 4.801381 5.386307 5.610897 6.049745 0.000000 16 C 3.788359 4.941565 4.989043 5.284162 1.497280 17 C 3.362819 4.200875 5.284866 4.988190 2.303711 18 C 4.233846 4.195418 6.050099 5.610379 2.272702 19 O 5.012456 4.980716 6.220610 6.220340 1.409209 20 H 3.905367 5.513661 4.753724 5.367596 2.268021 21 H 3.003695 4.066670 5.368386 4.752583 3.379181 22 O 4.773517 4.168699 6.806855 6.025583 3.403849 23 O 5.728775 6.301032 6.026017 6.806666 1.216789 16 17 18 19 20 16 C 0.000000 17 C 1.348720 0.000000 18 C 2.303711 1.497280 0.000000 19 O 2.356170 2.356170 1.409209 0.000000 20 H 1.090226 2.216397 3.379181 3.382747 0.000000 21 H 2.216397 1.090226 2.268022 3.382748 2.761005 22 O 3.504540 2.506929 1.216789 2.241685 4.564772 23 O 2.506928 3.504540 3.403849 2.241685 2.925793 21 22 23 21 H 0.000000 22 O 2.925796 0.000000 23 O 4.564771 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): 1.1124433 0.5796623 0.4977491 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.0188323243 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.932023123010E-01 A.U. after 11 cycles Convg = 0.3805D-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=1.81D-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=8.18D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.96D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332218 -0.000000693 0.000156589 2 6 0.000331281 0.000000697 0.000155912 3 6 0.000289475 -0.000001240 0.000128823 4 6 0.000251161 0.000000225 0.000101808 5 6 0.000248957 -0.000000439 0.000100332 6 6 0.000290229 0.000001228 0.000129310 7 1 0.000030921 0.000000193 0.000014486 8 1 0.000030676 -0.000000162 0.000014376 9 1 0.000023859 -0.000000061 0.000010460 10 1 0.000018499 0.000000131 0.000010007 11 1 0.000017896 0.000000149 0.000010127 12 1 0.000024032 0.000000055 0.000010579 13 1 0.000020755 -0.000000336 0.000005719 14 1 0.000020354 0.000000112 0.000005109 15 6 -0.000226687 -0.000001630 -0.000099676 16 6 -0.000350477 0.000001656 -0.000178087 17 6 -0.000350352 -0.000001559 -0.000178030 18 6 -0.000226533 0.000001657 -0.000099628 19 8 -0.000197003 0.000000000 -0.000066055 20 1 -0.000037495 -0.000001764 -0.000016999 21 1 -0.000037467 0.000001767 -0.000016996 22 8 -0.000251995 0.000001956 -0.000099044 23 8 -0.000252304 -0.000001942 -0.000099123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350477 RMS 0.000134389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.01148 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381102 -0.724308 1.667332 2 6 0 1.380904 0.723987 1.667290 3 6 0 2.039496 1.408989 0.719486 4 6 0 2.804487 0.760846 -0.371797 5 6 0 2.803978 -0.760899 -0.372256 6 6 0 2.039630 -1.409186 0.719394 7 1 0 0.824460 -1.231506 2.469990 8 1 0 0.823907 1.231080 2.469769 9 1 0 2.048816 2.510248 0.710505 10 1 0 2.395304 1.129003 -1.353475 11 1 0 2.393489 -1.128222 -1.353710 12 1 0 2.049222 -2.510442 0.710457 13 1 0 3.867521 1.126494 -0.316094 14 1 0 3.866828 -1.127265 -0.317917 15 6 0 -1.758690 1.136429 -0.458565 16 6 0 -0.947810 0.674378 -1.629392 17 6 0 -0.947855 -0.674336 -1.629356 18 6 0 -1.758781 -1.136270 -0.458514 19 8 0 -2.240573 0.000114 0.221460 20 1 0 -0.469694 1.380513 -2.308633 21 1 0 -0.469777 -1.380538 -2.308554 22 8 0 -2.065298 -2.223162 -0.005443 23 8 0 -2.065105 2.223366 -0.005533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448295 0.000000 3 C 2.425459 1.342127 0.000000 4 C 2.896508 2.487133 1.481959 0.000000 5 C 2.487134 2.896512 2.546517 1.521745 0.000000 6 C 1.342127 2.425460 2.818175 2.546516 1.481959 7 H 1.100618 2.185843 3.393051 3.995714 3.495472 8 H 2.185844 1.100618 2.138410 3.495471 3.995719 9 H 3.438562 2.133605 1.101334 2.191535 3.527470 10 H 3.686278 3.212175 2.121829 1.125461 2.168303 11 H 3.211662 3.685438 3.295587 2.168328 1.125469 12 H 2.133605 3.438563 3.919454 3.527467 2.191535 13 H 3.679909 3.206102 2.119883 1.125540 2.167148 14 H 3.206622 3.680761 3.293620 2.167125 1.125534 15 C 4.223751 3.813976 3.986014 4.579430 4.942191 16 C 4.271831 4.036518 3.870514 3.958378 4.209077 17 C 4.036668 4.271569 4.333771 4.209664 3.957783 18 C 3.814158 4.223413 4.721540 4.942670 4.578986 19 O 3.966342 3.966045 4.533426 5.136468 5.136063 20 H 4.864568 4.434378 3.932728 3.854294 4.364875 21 H 4.434418 4.864297 4.821508 4.365474 3.853658 22 O 4.113686 4.833221 5.528777 5.723053 5.097315 23 O 4.833590 4.113568 4.246953 5.097651 5.722613 6 7 8 9 10 6 C 0.000000 7 H 2.138409 0.000000 8 H 3.393052 2.462586 0.000000 9 H 3.919454 4.312256 2.496333 0.000000 10 H 3.296315 4.760088 4.134840 2.507569 0.000000 11 H 2.121772 4.134393 4.759084 4.197409 2.257225 12 H 1.101334 2.496332 4.312257 5.020690 4.198232 13 H 3.292886 4.752120 4.127415 2.505268 1.800996 14 H 2.119940 4.127868 4.753141 4.194558 2.885915 15 C 4.721755 4.566861 3.905625 4.213218 4.249304 16 C 4.333916 4.855746 4.500224 4.222002 3.385147 17 C 3.870619 4.500686 4.855159 4.959492 3.808524 18 C 3.986210 3.906193 4.566121 5.400138 4.815479 19 O 4.533674 3.995899 3.995148 4.993875 5.024556 20 H 4.821626 5.597564 4.952662 4.090769 3.030478 21 H 3.932736 4.952953 5.597012 5.531387 3.926660 22 O 4.247161 3.932156 5.138673 6.312185 5.740311 23 O 5.528996 5.139449 3.931684 4.185612 4.786420 11 12 13 14 15 11 H 0.000000 12 H 2.507956 0.000000 13 H 2.886721 4.193725 0.000000 14 H 1.800999 2.504881 2.253760 0.000000 15 C 4.813577 5.400599 5.628023 6.065521 0.000000 16 C 3.806527 4.959856 5.011643 5.305339 1.497282 17 C 3.383279 4.222379 5.306175 5.010608 2.303709 18 C 4.247680 4.213754 6.065942 5.627373 2.272699 19 O 5.022832 4.994432 6.234301 6.233960 1.409204 20 H 3.924722 5.531670 4.779766 5.390484 2.268004 21 H 3.028809 4.091023 5.391406 4.778381 3.379184 22 O 4.785134 4.186206 6.820194 6.040593 3.403847 23 O 5.738447 6.312627 6.041160 6.819981 1.216783 16 17 18 19 20 16 C 0.000000 17 C 1.348714 0.000000 18 C 2.303709 1.497283 0.000000 19 O 2.356167 2.356167 1.409205 0.000000 20 H 1.090225 2.216407 3.379184 3.382734 0.000000 21 H 2.216406 1.090225 2.268006 3.382735 2.761051 22 O 3.504529 2.506917 1.216782 2.241687 4.564769 23 O 2.506916 3.504529 3.403848 2.241687 2.925749 21 22 23 21 H 0.000000 22 O 2.925753 0.000000 23 O 4.564768 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): 1.1114458 0.5750730 0.4945591 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.5225173031 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.932847064020E-01 A.U. after 11 cycles Convg = 0.3702D-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=4.83D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.60D-07 Max=8.56D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.02D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304855 -0.000000411 0.000138224 2 6 0.000303736 0.000000426 0.000137416 3 6 0.000273362 -0.000000808 0.000117602 4 6 0.000247555 0.000000052 0.000099400 5 6 0.000244923 -0.000000271 0.000097630 6 6 0.000274262 0.000000797 0.000118204 7 1 0.000027745 0.000000117 0.000012621 8 1 0.000027459 -0.000000085 0.000012483 9 1 0.000022529 -0.000000032 0.000009551 10 1 0.000018984 0.000000197 0.000009173 11 1 0.000018253 0.000000130 0.000009285 12 1 0.000022734 0.000000024 0.000009695 13 1 0.000020655 -0.000000302 0.000006564 14 1 0.000020210 0.000000026 0.000005834 15 6 -0.000214816 -0.000001521 -0.000091636 16 6 -0.000329684 0.000001609 -0.000163480 17 6 -0.000329541 -0.000001506 -0.000163414 18 6 -0.000214636 0.000001547 -0.000091576 19 8 -0.000189020 -0.000000001 -0.000061221 20 1 -0.000035180 -0.000001712 -0.000015473 21 1 -0.000035149 0.000001714 -0.000015469 22 8 -0.000239439 0.000001967 -0.000090658 23 8 -0.000239799 -0.000001956 -0.000090755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329684 RMS 0.000126256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.27030 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392229 -0.724304 1.672289 2 6 0 1.391984 0.723984 1.672213 3 6 0 2.049645 1.408979 0.723765 4 6 0 2.813857 0.760841 -0.368058 5 6 0 2.813238 -0.760899 -0.368591 6 6 0 2.049815 -1.409177 0.723701 7 1 0 0.836322 -1.231502 2.475442 8 1 0 0.835640 1.231079 2.475130 9 1 0 2.058780 2.510232 0.714640 10 1 0 2.404212 1.129105 -1.349475 11 1 0 2.402001 -1.128179 -1.349722 12 1 0 2.059286 -2.510428 0.714668 13 1 0 3.876969 1.126379 -0.312948 14 1 0 3.876127 -1.127306 -0.315134 15 6 0 -1.766714 1.136428 -0.461862 16 6 0 -0.959915 0.674377 -1.635508 17 6 0 -0.959954 -0.674332 -1.635470 18 6 0 -1.766798 -1.136269 -0.461809 19 8 0 -2.246014 0.000114 0.219977 20 1 0 -0.484420 1.380538 -2.316560 21 1 0 -0.484489 -1.380558 -2.316475 22 8 0 -2.072009 -2.223165 -0.007885 23 8 0 -2.071826 2.223369 -0.007979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448288 0.000000 3 C 2.425446 1.342121 0.000000 4 C 2.896497 2.487125 1.481952 0.000000 5 C 2.487126 2.896502 2.546505 1.521740 0.000000 6 C 1.342121 2.425447 2.818156 2.546503 1.481953 7 H 1.100608 2.185832 3.393032 3.995694 3.495453 8 H 2.185833 1.100608 2.138395 3.495452 3.995700 9 H 3.438547 2.133599 1.101329 2.191517 3.527449 10 H 3.686501 3.212371 2.121879 1.125436 2.168306 11 H 3.211745 3.685477 3.295554 2.168337 1.125446 12 H 2.133599 3.438548 3.919430 3.527446 2.191517 13 H 3.679691 3.205922 2.119846 1.125550 2.167127 14 H 3.206557 3.680732 3.293643 2.167098 1.125541 15 C 4.242151 3.834287 4.005571 4.596901 4.958278 16 C 4.293066 4.058929 3.894003 3.981867 4.231050 17 C 4.059129 4.292745 4.354751 4.231749 3.981138 18 C 3.834520 4.241755 4.738049 4.958852 4.596338 19 O 3.983818 3.983466 4.548779 5.150416 5.149912 20 H 4.884986 4.456710 3.958014 3.880633 4.388039 21 H 4.456790 4.884657 4.842149 4.388736 3.879850 22 O 4.131648 4.848470 5.542185 5.736349 5.112140 23 O 4.848892 4.131486 4.264412 5.112587 5.735831 6 7 8 9 10 6 C 0.000000 7 H 2.138394 0.000000 8 H 3.393033 2.462580 0.000000 9 H 3.919431 4.312239 2.496323 0.000000 10 H 3.296443 4.760329 4.135023 2.507470 0.000000 11 H 2.121811 4.134478 4.759105 4.197312 2.257285 12 H 1.101329 2.496322 4.312240 5.020661 4.198317 13 H 3.292747 4.751869 4.127229 2.505354 1.800947 14 H 2.119916 4.127782 4.753115 4.194624 2.885790 15 C 4.738308 4.583737 3.925192 4.231536 4.264333 16 C 4.354944 4.874295 4.520097 4.243357 3.406749 17 C 3.894149 4.520691 4.873579 4.977672 3.827765 18 C 4.005801 3.925907 4.582862 5.414429 4.828788 19 O 4.549064 4.013078 4.012179 5.007658 5.036110 20 H 4.842318 5.615193 4.972443 4.114881 3.056577 21 H 3.958053 4.972849 5.614522 5.549245 3.946908 22 O 4.264648 3.950785 5.152823 6.323805 5.751011 23 O 5.542443 5.153721 3.950168 4.203138 4.799161 11 12 13 14 15 11 H 0.000000 12 H 2.507942 0.000000 13 H 2.886774 4.193606 0.000000 14 H 1.800950 2.504881 2.253686 0.000000 15 C 4.826482 5.414985 5.645656 6.081749 0.000000 16 C 3.825358 4.978141 5.034771 5.326983 1.497285 17 C 3.404464 4.243844 5.327987 5.033503 2.303707 18 C 4.262317 4.232178 6.082256 5.644838 2.272697 19 O 5.033989 5.008308 6.248472 6.248042 1.409199 20 H 3.944600 5.549631 4.806326 5.413812 2.267989 21 H 3.054526 4.115243 5.414902 4.804630 3.379187 22 O 4.797530 4.203832 6.833948 6.056040 3.403846 23 O 5.748764 6.324330 6.056778 6.833704 1.216777 16 17 18 19 20 16 C 0.000000 17 C 1.348709 0.000000 18 C 2.303707 1.497285 0.000000 19 O 2.356164 2.356164 1.409200 0.000000 20 H 1.090225 2.216417 3.379188 3.382721 0.000000 21 H 2.216416 1.090225 2.267990 3.382723 2.761095 22 O 3.504520 2.506907 1.216776 2.241689 4.564766 23 O 2.506906 3.504520 3.403847 2.241689 2.925709 21 22 23 21 H 0.000000 22 O 2.925712 0.000000 23 O 4.564765 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): 1.1105439 0.5705146 0.4913610 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.0291142267 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.933621153245E-01 A.U. after 11 cycles Convg = 0.3702D-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 0.000279207 -0.000000173 0.000121139 2 6 0.000277846 0.000000199 0.000120157 3 6 0.000258202 -0.000000454 0.000107172 4 6 0.000244132 -0.000000074 0.000097223 5 6 0.000240967 -0.000000142 0.000095090 6 6 0.000259274 0.000000443 0.000107920 7 1 0.000024791 0.000000056 0.000010867 8 1 0.000024454 -0.000000024 0.000010686 9 1 0.000021277 -0.000000008 0.000008705 10 1 0.000019462 0.000000252 0.000008446 11 1 0.000018562 0.000000129 0.000008533 12 1 0.000021524 -0.000000002 0.000008882 13 1 0.000020508 -0.000000289 0.000007367 14 1 0.000020024 -0.000000056 0.000006486 15 6 -0.000203613 -0.000001416 -0.000084155 16 6 -0.000310428 0.000001567 -0.000150100 17 6 -0.000310269 -0.000001458 -0.000150023 18 6 -0.000203403 0.000001440 -0.000084085 19 8 -0.000181158 -0.000000002 -0.000056498 20 1 -0.000033043 -0.000001665 -0.000014080 21 1 -0.000033008 0.000001667 -0.000014077 22 8 -0.000227444 0.000001987 -0.000082768 23 8 -0.000227868 -0.000001976 -0.000082888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310428 RMS 0.000118712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.52913 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403062 -0.724300 1.676881 2 6 0 1.402755 0.723982 1.676761 3 6 0 2.059835 1.408969 0.727912 4 6 0 2.823679 0.760836 -0.364163 5 6 0 2.822919 -0.760899 -0.364792 6 6 0 2.060051 -1.409169 0.727885 7 1 0 0.847614 -1.231496 2.480340 8 1 0 0.846767 1.231078 2.479910 9 1 0 2.068785 2.510218 0.718644 10 1 0 2.413955 1.129225 -1.345473 11 1 0 2.411235 -1.128113 -1.345736 12 1 0 2.069421 -2.510415 0.718770 13 1 0 3.886854 1.126244 -0.309228 14 1 0 3.885820 -1.127371 -0.311881 15 6 0 -1.774802 1.136428 -0.465077 16 6 0 -0.972035 0.674377 -1.641488 17 6 0 -0.972067 -0.674327 -1.641446 18 6 0 -1.774877 -1.136267 -0.465021 19 8 0 -2.251557 0.000114 0.218536 20 1 0 -0.499128 1.380562 -2.324314 21 1 0 -0.499180 -1.380575 -2.324221 22 8 0 -2.078787 -2.223168 -0.010251 23 8 0 -2.078618 2.223372 -0.010348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448282 0.000000 3 C 2.425434 1.342116 0.000000 4 C 2.896488 2.487117 1.481945 0.000000 5 C 2.487119 2.896493 2.546493 1.521735 0.000000 6 C 1.342116 2.425435 2.818138 2.546491 1.481946 7 H 1.100599 2.185822 3.393014 3.995675 3.495436 8 H 2.185823 1.100599 2.138382 3.495434 3.995683 9 H 3.438533 2.133594 1.101324 2.191501 3.527429 10 H 3.686745 3.212576 2.121929 1.125413 2.168307 11 H 3.211805 3.685482 3.295495 2.168346 1.125425 12 H 2.133593 3.438534 3.919407 3.527425 2.191500 13 H 3.679451 3.205731 2.119809 1.125559 2.167107 14 H 3.206513 3.680735 3.293693 2.167072 1.125549 15 C 4.260178 3.854148 4.025164 4.614898 4.974831 16 C 4.313810 4.080793 3.917387 4.005805 4.253427 17 C 4.081058 4.313415 4.375662 4.254272 4.004904 18 C 3.854446 4.259707 4.754612 4.975528 4.614182 19 O 4.000973 4.000551 4.564257 5.164906 5.164273 20 H 4.904929 4.478488 3.983112 3.907338 4.411527 21 H 4.478620 4.904526 4.862677 4.412352 3.906366 22 O 4.149252 4.863418 5.555672 5.750104 5.127441 23 O 4.863909 4.149032 4.281948 5.128032 5.749484 6 7 8 9 10 6 C 0.000000 7 H 2.138381 0.000000 8 H 3.393016 2.462574 0.000000 9 H 3.919407 4.312222 2.496314 0.000000 10 H 3.296590 4.760597 4.135216 2.507362 0.000000 11 H 2.121845 4.134545 4.759087 4.197189 2.257340 12 H 1.101324 2.496312 4.312223 5.020633 4.198427 13 H 3.292587 4.751590 4.127034 2.505450 1.800901 14 H 2.119895 4.127716 4.753128 4.194717 2.885641 15 C 4.754926 4.599958 3.943924 4.249901 4.280284 16 C 4.375916 4.892131 4.539149 4.264636 3.429204 17 C 3.917584 4.539912 4.891247 4.995811 3.847797 18 C 4.025440 3.944829 4.598908 5.428780 4.842929 19 O 4.564589 4.029576 4.028485 5.021562 5.048566 20 H 4.862912 5.632163 4.991427 4.138827 3.083399 21 H 3.983193 4.991982 5.631339 5.567022 3.967795 22 O 4.282221 3.968662 5.166389 6.335501 5.762472 23 O 5.555981 5.167444 3.967859 4.220741 4.812788 11 12 13 14 15 11 H 0.000000 12 H 2.507943 0.000000 13 H 2.886854 4.193463 0.000000 14 H 1.800904 2.504866 2.253617 0.000000 15 C 4.840105 5.429458 5.663810 6.098434 0.000000 16 C 3.844861 4.996416 5.058449 5.349103 1.497287 17 C 3.426383 4.265266 5.350325 5.056882 2.303706 18 C 4.277764 4.250679 6.099051 5.662774 2.272695 19 O 5.045936 5.022334 6.263130 6.262584 1.409195 20 H 3.965007 5.567540 4.833434 5.437589 2.267974 21 H 3.080858 4.139329 5.438900 4.831340 3.379191 22 O 4.810713 4.221565 6.848125 6.071926 3.403844 23 O 5.759731 6.336133 6.072880 6.847840 1.216771 16 17 18 19 20 16 C 0.000000 17 C 1.348704 0.000000 18 C 2.303706 1.497287 0.000000 19 O 2.356161 2.356162 1.409197 0.000000 20 H 1.090225 2.216427 3.379191 3.382710 0.000000 21 H 2.216426 1.090225 2.267976 3.382712 2.761137 22 O 3.504511 2.506898 1.216770 2.241690 4.564765 23 O 2.506897 3.504511 3.403845 2.241690 2.925672 21 22 23 21 H 0.000000 22 O 2.925676 0.000000 23 O 4.564764 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): 1.1097382 0.5659909 0.4881581 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.5389977981 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.934349177085E-01 A.U. after 11 cycles Convg = 0.3593D-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=8.17D-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 0.000255277 0.000000000 0.000105288 2 6 0.000253617 0.000000041 0.000104088 3 6 0.000243915 -0.000000202 0.000097494 4 6 0.000240814 -0.000000141 0.000095262 5 6 0.000236974 -0.000000052 0.000092661 6 6 0.000245207 0.000000187 0.000098444 7 1 0.000022067 0.000000013 0.000009209 8 1 0.000021668 0.000000014 0.000008970 9 1 0.000020094 0.000000007 0.000007913 10 1 0.000019936 0.000000298 0.000007843 11 1 0.000018819 0.000000146 0.000007879 12 1 0.000020395 -0.000000021 0.000008133 13 1 0.000020288 -0.000000305 0.000008125 14 1 0.000019774 -0.000000133 0.000007057 15 6 -0.000193047 -0.000001320 -0.000077203 16 6 -0.000292563 0.000001529 -0.000137836 17 6 -0.000292380 -0.000001411 -0.000137748 18 6 -0.000192803 0.000001346 -0.000077117 19 8 -0.000173456 -0.000000003 -0.000051937 20 1 -0.000031065 -0.000001621 -0.000012808 21 1 -0.000031026 0.000001621 -0.000012805 22 8 -0.000216004 0.000002004 -0.000075386 23 8 -0.000216501 -0.000001996 -0.000075529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292563 RMS 0.000111724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.78795 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413577 -0.724295 1.681095 2 6 0 1.413191 0.723980 1.680917 3 6 0 2.070055 1.408960 0.731920 4 6 0 2.833964 0.760830 -0.360104 5 6 0 2.833022 -0.760899 -0.360858 6 6 0 2.070332 -1.409161 0.731940 7 1 0 0.858304 -1.231490 2.484665 8 1 0 0.857242 1.231077 2.484081 9 1 0 2.078818 2.510204 0.722509 10 1 0 2.424570 1.129370 -1.341470 11 1 0 2.421191 -1.128017 -1.341753 12 1 0 2.079624 -2.510402 0.722763 13 1 0 3.897188 1.126082 -0.304899 14 1 0 3.895907 -1.127468 -0.308158 15 6 0 -1.782947 1.136428 -0.468205 16 6 0 -0.984166 0.674377 -1.647329 17 6 0 -0.984190 -0.674322 -1.647283 18 6 0 -1.783011 -1.136266 -0.468144 19 8 0 -2.257193 0.000113 0.217143 20 1 0 -0.513813 1.380585 -2.331892 21 1 0 -0.513844 -1.380591 -2.331790 22 8 0 -2.085624 -2.223170 -0.012532 23 8 0 -2.085472 2.223374 -0.012635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448275 0.000000 3 C 2.425422 1.342112 0.000000 4 C 2.896479 2.487111 1.481939 0.000000 5 C 2.487113 2.896486 2.546482 1.521730 0.000000 6 C 1.342111 2.425424 2.818121 2.546479 1.481940 7 H 1.100590 2.185812 3.392997 3.995657 3.495420 8 H 2.185813 1.100591 2.138370 3.495418 3.995667 9 H 3.438519 2.133588 1.101319 2.191485 3.527410 10 H 3.687015 3.212795 2.121979 1.125390 2.168306 11 H 3.211836 3.685443 3.295401 2.168354 1.125405 12 H 2.133588 3.438520 3.919384 3.527406 2.191484 13 H 3.679183 3.205525 2.119771 1.125568 2.167090 14 H 3.206499 3.680782 3.293776 2.167047 1.125555 15 C 4.277797 3.873518 4.044775 4.633425 4.991848 16 C 4.334035 4.102073 3.940648 4.030203 4.276208 17 C 4.102424 4.333544 4.396485 4.277240 4.029080 18 C 3.873903 4.277229 4.771210 4.992705 4.632512 19 O 4.017770 4.017255 4.579838 5.179940 5.179142 20 H 4.924370 4.499680 4.008008 3.934419 4.435339 21 H 4.499881 4.923871 4.883078 4.436333 3.933205 22 O 4.166462 4.878029 5.569222 5.764321 5.143213 23 O 4.878609 4.166167 4.299540 5.143988 5.763569 6 7 8 9 10 6 C 0.000000 7 H 2.138369 0.000000 8 H 3.392999 2.462568 0.000000 9 H 3.919385 4.312205 2.496306 0.000000 10 H 3.296764 4.760898 4.135420 2.507240 0.000000 11 H 2.121874 4.134585 4.759020 4.197028 2.257390 12 H 1.101319 2.496304 4.312207 5.020606 4.198570 13 H 3.292400 4.751276 4.126828 2.505560 1.800860 14 H 2.119877 4.127676 4.753190 4.194847 2.885461 15 C 4.771596 4.615483 3.961761 4.268289 4.297190 16 C 4.396818 4.909215 4.557329 4.285821 3.452543 17 C 3.940913 4.558312 4.908114 5.013894 3.868652 18 C 4.045111 3.962915 4.614204 5.443171 4.857936 19 O 4.580233 4.045345 4.044006 5.035567 5.061956 20 H 4.883396 5.648439 5.009565 4.162588 3.110971 21 H 4.008145 5.010315 5.647416 5.584704 3.989350 22 O 4.299862 3.985741 5.179320 6.347258 5.774725 23 O 5.569597 5.180580 3.984697 4.238398 4.827331 11 12 13 14 15 11 H 0.000000 12 H 2.507964 0.000000 13 H 2.886970 4.193285 0.000000 14 H 1.800862 2.504833 2.253552 0.000000 15 C 4.854439 5.444009 5.682492 6.115572 0.000000 16 C 3.865031 5.014675 5.082694 5.371698 1.497289 17 C 3.449030 4.286638 5.373202 5.080742 2.303704 18 C 4.294016 4.269246 6.116333 5.681177 2.272694 19 O 5.058667 5.036499 6.278275 6.277580 1.409192 20 H 3.985939 5.585394 4.861112 5.461818 2.267961 21 H 3.107797 4.163274 5.463415 4.858504 3.379195 22 O 4.824683 4.239393 6.862725 6.088240 3.403843 23 O 5.771342 6.348029 6.089474 6.862388 1.216765 16 17 18 19 20 16 C 0.000000 17 C 1.348699 0.000000 18 C 2.303705 1.497290 0.000000 19 O 2.356159 2.356159 1.409193 0.000000 20 H 1.090225 2.216436 3.379195 3.382700 0.000000 21 H 2.216435 1.090225 2.267963 3.382702 2.761176 22 O 3.504503 2.506890 1.216765 2.241690 4.564764 23 O 2.506889 3.504503 3.403844 2.241690 2.925638 21 22 23 21 H 0.000000 22 O 2.925643 0.000000 23 O 4.564763 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): 1.1090292 0.5615058 0.4849541 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.0525823447 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.935034671430E-01 A.U. after 11 cycles Convg = 0.3090D-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 0.000233057 0.000000103 0.000090626 2 6 0.000231010 -0.000000042 0.000089147 3 6 0.000230431 -0.000000074 0.000088521 4 6 0.000237526 -0.000000140 0.000093494 5 6 0.000232831 -0.000000006 0.000090299 6 6 0.000232001 0.000000048 0.000089751 7 1 0.000019584 -0.000000010 0.000007641 8 1 0.000019111 0.000000027 0.000007319 9 1 0.000018980 0.000000013 0.000007175 10 1 0.000020413 0.000000329 0.000007382 11 1 0.000019009 0.000000188 0.000007327 12 1 0.000019348 -0.000000031 0.000007451 13 1 0.000019966 -0.000000354 0.000008843 14 1 0.000019445 -0.000000208 0.000007536 15 6 -0.000183079 -0.000001230 -0.000070747 16 6 -0.000275938 0.000001494 -0.000126579 17 6 -0.000275728 -0.000001364 -0.000126479 18 6 -0.000182798 0.000001253 -0.000070649 19 8 -0.000165946 -0.000000002 -0.000047581 20 1 -0.000029226 -0.000001577 -0.000011644 21 1 -0.000029183 0.000001575 -0.000011643 22 8 -0.000205114 0.000002023 -0.000068508 23 8 -0.000205699 -0.000002015 -0.000068682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275938 RMS 0.000105253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.04678 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423757 -0.724291 1.684918 2 6 0 1.423266 0.723979 1.684665 3 6 0 2.080293 1.408950 0.735781 4 6 0 2.844720 0.760824 -0.355874 5 6 0 2.843541 -0.760901 -0.356791 6 6 0 2.080650 -1.409153 0.735864 7 1 0 0.868371 -1.231483 2.488401 8 1 0 0.867026 1.231077 2.487616 9 1 0 2.088865 2.510190 0.726225 10 1 0 2.436092 1.129549 -1.337465 11 1 0 2.431854 -1.127880 -1.337777 12 1 0 2.089895 -2.510390 0.726647 13 1 0 3.907982 1.125883 -0.299925 14 1 0 3.906380 -1.127606 -0.303976 15 6 0 -1.791142 1.136428 -0.471241 16 6 0 -0.996302 0.674378 -1.653027 17 6 0 -0.996314 -0.674317 -1.652977 18 6 0 -1.791192 -1.136265 -0.471175 19 8 0 -2.262913 0.000113 0.215806 20 1 0 -0.528468 1.380608 -2.339293 21 1 0 -0.528475 -1.380605 -2.339180 22 8 0 -2.092511 -2.223171 -0.014725 23 8 0 -2.092381 2.223376 -0.014835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448270 0.000000 3 C 2.425411 1.342107 0.000000 4 C 2.896470 2.487105 1.481933 0.000000 5 C 2.487108 2.896479 2.546471 1.521725 0.000000 6 C 1.342107 2.425413 2.818103 2.546467 1.481934 7 H 1.100582 2.185802 3.392981 3.995641 3.495406 8 H 2.185803 1.100583 2.138360 3.495404 3.995653 9 H 3.438506 2.133583 1.101314 2.191469 3.527392 10 H 3.687322 3.213032 2.122028 1.125369 2.168302 11 H 3.211827 3.685348 3.295261 2.168362 1.125386 12 H 2.133583 3.438507 3.919362 3.527386 2.191469 13 H 3.678875 3.205299 2.119731 1.125577 2.167076 14 H 3.206522 3.680885 3.293904 2.167021 1.125561 15 C 4.294982 3.892360 4.064379 4.652484 5.009316 16 C 4.353716 4.122737 3.963765 4.055062 4.299378 17 C 4.123201 4.353097 4.417202 4.300657 4.053651 18 C 3.892860 4.294286 4.787824 5.010381 4.651316 19 O 4.034177 4.033540 4.595502 5.195519 5.194505 20 H 4.943285 4.520251 4.032681 3.961878 4.459464 21 H 4.520545 4.942661 4.903332 4.460679 3.960352 22 O 4.183249 4.892271 5.582818 5.779002 5.159444 23 O 4.892967 4.182854 4.317166 5.160459 5.778077 6 7 8 9 10 6 C 0.000000 7 H 2.138358 0.000000 8 H 3.392984 2.462561 0.000000 9 H 3.919363 4.312190 2.496300 0.000000 10 H 3.296974 4.761247 4.135640 2.507101 0.000000 11 H 2.121897 4.134592 4.758887 4.196820 2.257433 12 H 1.101314 2.496297 4.312192 5.020580 4.198757 13 H 3.292174 4.750913 4.126605 2.505689 1.800822 14 H 2.119864 4.127670 4.753319 4.195025 2.885237 15 C 4.788305 4.630280 3.978650 4.286677 4.315078 16 C 4.417639 4.925519 4.574586 4.306890 3.476793 17 C 3.964121 4.575860 4.924132 5.031900 3.890359 18 C 4.064797 3.980130 4.628702 5.457585 4.873838 19 O 4.595980 4.060352 4.058684 5.049652 5.076310 20 H 4.903759 5.663993 5.026810 4.186142 3.139316 21 H 4.032895 5.027818 5.662709 5.602272 4.011603 22 O 4.317555 4.001988 5.191571 6.359058 5.787799 23 O 5.583279 5.193100 4.000626 4.256084 4.842817 11 12 13 14 15 11 H 0.000000 12 H 2.508011 0.000000 13 H 2.887133 4.193062 0.000000 14 H 1.800825 2.504774 2.253493 0.000000 15 C 4.869464 5.458633 5.701708 6.133154 0.000000 16 C 3.885842 5.032913 5.107518 5.394754 1.497291 17 C 3.472378 4.307953 5.396628 5.105064 2.303704 18 C 4.311054 4.287871 6.134103 5.700031 2.272693 19 O 5.072162 5.050794 6.293908 6.293020 1.409189 20 H 4.007375 5.603185 4.889376 5.486486 2.267949 21 H 3.135319 4.187072 5.488459 4.886102 3.379199 22 O 4.839422 4.257306 6.877748 6.104967 3.403841 23 O 5.783580 6.360013 6.106564 6.877340 1.216760 16 17 18 19 20 16 C 0.000000 17 C 1.348695 0.000000 18 C 2.303704 1.497292 0.000000 19 O 2.356157 2.356157 1.409191 0.000000 20 H 1.090225 2.216445 3.379199 3.382691 0.000000 21 H 2.216444 1.090225 2.267951 3.382693 2.761213 22 O 3.504497 2.506883 1.216760 2.241690 4.564764 23 O 2.506882 3.504496 3.403843 2.241690 2.925609 21 22 23 21 H 0.000000 22 O 2.925614 0.000000 23 O 4.564763 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): 1.1084171 0.5570632 0.4817530 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.5703081080 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.935680904025E-01 A.U. after 11 cycles Convg = 0.3178D-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=8.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.09D-06 Max=4.95D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.67D-07 Max=8.88D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.12D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212545 0.000000110 0.000077110 2 6 0.000210001 -0.000000023 0.000075265 3 6 0.000217681 -0.000000086 0.000080215 4 6 0.000234210 -0.000000050 0.000091908 5 6 0.000228432 0.000000000 0.000087951 6 6 0.000219595 0.000000042 0.000081822 7 1 0.000017342 -0.000000011 0.000006152 8 1 0.000016784 0.000000007 0.000005714 9 1 0.000017919 0.000000007 0.000006481 10 1 0.000020906 0.000000344 0.000007083 11 1 0.000019121 0.000000254 0.000006876 12 1 0.000018374 -0.000000032 0.000006831 13 1 0.000019515 -0.000000449 0.000009523 14 1 0.000019025 -0.000000282 0.000007910 15 6 -0.000173666 -0.000001145 -0.000064773 16 6 -0.000260406 0.000001458 -0.000116227 17 6 -0.000260162 -0.000001317 -0.000116109 18 6 -0.000173337 0.000001170 -0.000064658 19 8 -0.000158679 -0.000000003 -0.000043453 20 1 -0.000027510 -0.000001533 -0.000010579 21 1 -0.000027464 0.000001530 -0.000010580 22 8 -0.000194770 0.000002039 -0.000062126 23 8 -0.000195453 -0.000002030 -0.000062337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260406 RMS 0.000099259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.30560 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433587 -0.724286 1.688345 2 6 0 1.432959 0.723978 1.687991 3 6 0 2.090535 1.408941 0.739486 4 6 0 2.855954 0.760817 -0.351468 5 6 0 2.854465 -0.760902 -0.352599 6 6 0 2.091000 -1.409146 0.739653 7 1 0 0.877804 -1.231475 2.491543 8 1 0 0.876086 1.231078 2.490493 9 1 0 2.098907 2.510176 0.729781 10 1 0 2.448557 1.129773 -1.333459 11 1 0 2.443190 -1.127690 -1.333811 12 1 0 2.100235 -2.510378 0.730425 13 1 0 3.919242 1.125635 -0.294271 14 1 0 3.917221 -1.127798 -0.299364 15 6 0 -1.799379 1.136429 -0.474181 16 6 0 -1.008432 0.674380 -1.658579 17 6 0 -1.008431 -0.674312 -1.658523 18 6 0 -1.799412 -1.136264 -0.474109 19 8 0 -2.268709 0.000112 0.214528 20 1 0 -0.543082 1.380631 -2.346512 21 1 0 -0.543059 -1.380617 -2.346385 22 8 0 -2.099442 -2.223171 -0.016827 23 8 0 -2.099338 2.223376 -0.016945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448264 0.000000 3 C 2.425401 1.342104 0.000000 4 C 2.896462 2.487100 1.481928 0.000000 5 C 2.487104 2.896474 2.546460 1.521721 0.000000 6 C 1.342103 2.425403 2.818087 2.546456 1.481929 7 H 1.100575 2.185792 3.392966 3.995625 3.495394 8 H 2.185794 1.100576 2.138351 3.495392 3.995640 9 H 3.438494 2.133579 1.101310 2.191455 3.527374 10 H 3.687682 3.213296 2.122078 1.125348 2.168295 11 H 3.211769 3.685177 3.295060 2.168371 1.125370 12 H 2.133578 3.438495 3.919341 3.527367 2.191454 13 H 3.678512 3.205042 2.119690 1.125587 2.167066 14 H 3.206594 3.681062 3.294091 2.166996 1.125565 15 C 4.311710 3.910641 4.083954 4.672073 5.027217 16 C 4.372828 4.142751 3.986715 4.080379 4.322915 17 C 4.143365 4.372043 4.437791 4.324519 4.078591 18 C 3.911293 4.310846 4.804432 5.028557 4.670571 19 O 4.050171 4.049373 4.611225 5.211640 5.210345 20 H 4.961649 4.540170 4.057108 3.989714 4.483880 21 H 4.540588 4.960863 4.923419 4.485390 3.987781 22 O 4.199591 4.906113 5.596442 5.794145 5.176115 23 O 4.906963 4.199062 4.334805 5.177442 5.792991 6 7 8 9 10 6 C 0.000000 7 H 2.138348 0.000000 8 H 3.392969 2.462554 0.000000 9 H 3.919343 4.312175 2.496295 0.000000 10 H 3.297234 4.761660 4.135884 2.506936 0.000000 11 H 2.121912 4.134555 4.758666 4.196547 2.257469 12 H 1.101310 2.496292 4.312177 5.020555 4.199006 13 H 3.291896 4.750482 4.126357 2.505844 1.800790 14 H 2.119858 4.127708 4.753536 4.195267 2.884954 15 C 4.805038 4.644329 3.994541 4.305036 4.333977 16 C 4.438364 4.941021 4.590874 4.327813 3.501979 17 C 3.987192 4.592534 4.939256 5.049803 3.912947 18 C 4.084481 3.996453 4.642355 5.471998 4.890669 19 O 4.611814 4.074573 4.072472 5.063791 5.091659 20 H 4.923988 5.678802 5.043116 4.209460 3.168455 21 H 4.057426 5.044467 5.677174 5.619702 4.034580 22 O 4.335286 4.017384 5.203100 6.370882 5.801728 23 O 5.597016 5.204986 4.015601 4.273771 4.859272 11 12 13 14 15 11 H 0.000000 12 H 2.508090 0.000000 13 H 2.887360 4.192777 0.000000 14 H 1.800792 2.504682 2.253440 0.000000 15 C 4.885139 5.473323 5.721460 6.151163 0.000000 16 C 3.907253 5.051122 5.132927 5.418244 1.497293 17 C 3.496381 4.329206 5.420605 5.129817 2.303703 18 C 4.328837 4.306546 6.152360 5.719310 2.272693 19 O 5.086382 5.065213 6.310025 6.308883 1.409187 20 H 4.029275 5.620909 4.918237 5.511564 2.267938 21 H 3.163378 4.210715 5.514036 4.914093 3.379203 22 O 4.854898 4.275297 6.893188 6.122084 3.403840 23 O 5.796408 6.372080 6.124153 6.892686 1.216755 16 17 18 19 20 16 C 0.000000 17 C 1.348691 0.000000 18 C 2.303704 1.497294 0.000000 19 O 2.356155 2.356156 1.409188 0.000000 20 H 1.090226 2.216454 3.379204 3.382683 0.000000 21 H 2.216452 1.090226 2.267940 3.382685 2.761247 22 O 3.504491 2.506878 1.216755 2.241688 4.564765 23 O 2.506877 3.504490 3.403841 2.241689 2.925583 21 22 23 21 H 0.000000 22 O 2.925589 0.000000 23 O 4.564763 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): 1.1079016 0.5526674 0.4785588 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.0926254378 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.936290862948E-01 A.U. after 11 cycles Convg = 0.3306D-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 0.000193718 0.000000032 0.000064701 2 6 0.000190530 0.000000090 0.000062384 3 6 0.000205586 -0.000000250 0.000072502 4 6 0.000230837 0.000000142 0.000090503 5 6 0.000223663 -0.000000024 0.000085556 6 6 0.000207940 0.000000174 0.000074636 7 1 0.000015349 0.000000010 0.000004743 8 1 0.000014689 -0.000000049 0.000004138 9 1 0.000016907 -0.000000012 0.000005825 10 1 0.000021431 0.000000340 0.000006970 11 1 0.000019135 0.000000350 0.000006516 12 1 0.000017473 -0.000000023 0.000006277 13 1 0.000018905 -0.000000601 0.000010174 14 1 0.000018509 -0.000000363 0.000008167 15 6 -0.000164772 -0.000001066 -0.000059245 16 6 -0.000245822 0.000001423 -0.000106677 17 6 -0.000245545 -0.000001265 -0.000106543 18 6 -0.000164387 0.000001091 -0.000059103 19 8 -0.000151687 -0.000000003 -0.000039585 20 1 -0.000025899 -0.000001489 -0.000009604 21 1 -0.000025848 0.000001482 -0.000009606 22 8 -0.000184958 0.000002048 -0.000056240 23 8 -0.000185756 -0.000002036 -0.000056490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245822 RMS 0.000093701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.56442 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443063 -0.724281 1.691371 2 6 0 1.442250 0.723978 1.690884 3 6 0 2.100767 1.408931 0.743030 4 6 0 2.867669 0.760809 -0.346876 5 6 0 2.865771 -0.760905 -0.348293 6 6 0 2.101376 -1.409139 0.743308 7 1 0 0.886603 -1.231466 2.494095 8 1 0 0.884390 1.231079 2.492690 9 1 0 2.108922 2.510163 0.733162 10 1 0 2.462004 1.130061 -1.329451 11 1 0 2.455143 -1.127427 -1.329859 12 1 0 2.110649 -2.510367 0.734104 13 1 0 3.930975 1.125319 -0.287890 14 1 0 3.928405 -1.128064 -0.294366 15 6 0 -1.807649 1.136430 -0.477021 16 6 0 -1.020545 0.674382 -1.663980 17 6 0 -1.020528 -0.674306 -1.663917 18 6 0 -1.807662 -1.136263 -0.476942 19 8 0 -2.274574 0.000112 0.213313 20 1 0 -0.557640 1.380652 -2.353542 21 1 0 -0.557580 -1.380626 -2.353399 22 8 0 -2.106409 -2.223171 -0.018833 23 8 0 -2.106338 2.223376 -0.018963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448259 0.000000 3 C 2.425391 1.342101 0.000000 4 C 2.896454 2.487095 1.481923 0.000000 5 C 2.487101 2.896469 2.546450 1.521716 0.000000 6 C 1.342100 2.425394 2.818071 2.546445 1.481924 7 H 1.100568 2.185783 3.392951 3.995610 3.495383 8 H 2.185786 1.100569 2.138344 3.495381 3.995630 9 H 3.438482 2.133575 1.101306 2.191442 3.527358 10 H 3.688115 3.213600 2.122131 1.125329 2.168283 11 H 3.211645 3.684907 3.294779 2.168380 1.125355 12 H 2.133574 3.438484 3.919321 3.527349 2.191440 13 H 3.678070 3.204743 2.119645 1.125596 2.167060 14 H 3.206730 3.681337 3.294358 2.166970 1.125569 15 C 4.327967 3.928330 4.103474 4.692188 5.045523 16 C 4.391355 4.162083 4.009469 4.106147 4.346784 17 C 4.162900 4.390349 4.458223 4.348820 4.103862 18 C 3.929188 4.326880 4.821012 5.047229 4.690247 19 O 4.065738 4.064724 4.626984 5.228302 5.226634 20 H 4.979445 4.559404 4.081260 4.017917 4.508551 21 H 4.559991 4.978443 4.943309 4.510456 4.015449 22 O 4.215473 4.919532 5.610074 5.809750 5.193201 23 O 4.920586 4.214765 4.352434 5.194937 5.808292 6 7 8 9 10 6 C 0.000000 7 H 2.138340 0.000000 8 H 3.392956 2.462546 0.000000 9 H 3.919323 4.312161 2.496292 0.000000 10 H 3.297563 4.762163 4.136162 2.506735 0.000000 11 H 2.121917 4.134461 4.758329 4.196187 2.257499 12 H 1.101305 2.496287 4.312164 5.020530 4.199336 13 H 3.291547 4.749955 4.126075 2.506036 1.800763 14 H 2.119859 4.127804 4.753868 4.195596 2.884590 15 C 4.821785 4.657624 4.009391 4.323333 4.353920 16 C 4.458978 4.955710 4.606147 4.348556 3.528130 17 C 4.010112 4.608323 4.953442 5.067572 3.936450 18 C 4.104150 4.011881 4.655122 5.486383 4.908467 19 O 4.627724 4.088006 4.085327 5.077956 5.108041 20 H 4.944065 5.692854 5.058437 4.232503 3.198407 21 H 4.081722 5.060248 5.690769 5.636961 4.058313 22 O 4.353040 4.031924 5.213872 6.382707 5.816552 23 O 5.610800 5.216233 4.029578 4.291427 4.876727 11 12 13 14 15 11 H 0.000000 12 H 2.508214 0.000000 13 H 2.887672 4.192406 0.000000 14 H 1.800763 2.504545 2.253394 0.000000 15 C 4.901406 5.488080 5.741751 6.169572 0.000000 16 C 3.929193 5.069301 5.158926 5.442128 1.497295 17 C 3.520967 4.350390 5.445135 5.154950 2.303703 18 C 4.347304 4.325269 6.171098 5.738978 2.272694 19 O 5.101270 5.079755 6.326622 6.325146 1.409184 20 H 4.051574 5.638560 4.947705 5.537008 2.267928 21 H 3.191903 4.234198 5.540146 4.942415 3.379207 22 O 4.871057 4.293364 6.909036 6.139557 3.403838 23 O 5.809771 6.384231 6.142247 6.908409 1.216751 16 17 18 19 20 16 C 0.000000 17 C 1.348688 0.000000 18 C 2.303704 1.497296 0.000000 19 O 2.356154 2.356154 1.409187 0.000000 20 H 1.090227 2.216462 3.379208 3.382677 0.000000 21 H 2.216460 1.090227 2.267931 3.382679 2.761278 22 O 3.504486 2.506874 1.216750 2.241686 4.564766 23 O 2.506873 3.504485 3.403840 2.241686 2.925561 21 22 23 21 H 0.000000 22 O 2.925568 0.000000 23 O 4.564764 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): 1.1074824 0.5483222 0.4753753 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.6199785385 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.936867254217E-01 A.U. after 11 cycles Convg = 0.3412D-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=1.22D-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 0.000176562 -0.000000143 0.000053367 2 6 0.000172521 0.000000315 0.000050419 3 6 0.000194081 -0.000000575 0.000065321 4 6 0.000227407 0.000000452 0.000089288 5 6 0.000218415 -0.000000062 0.000083039 6 6 0.000196993 0.000000447 0.000068189 7 1 0.000013605 0.000000050 0.000003417 8 1 0.000012822 -0.000000148 0.000002572 9 1 0.000015932 -0.000000045 0.000005197 10 1 0.000022012 0.000000313 0.000007077 11 1 0.000019027 0.000000479 0.000006231 12 1 0.000016644 -0.000000003 0.000005787 13 1 0.000018102 -0.000000825 0.000010805 14 1 0.000017902 -0.000000459 0.000008287 15 6 -0.000156358 -0.000000988 -0.000054135 16 6 -0.000232057 0.000001385 -0.000097842 17 6 -0.000231741 -0.000001212 -0.000097685 18 6 -0.000155908 0.000001013 -0.000053971 19 8 -0.000145001 0.000000001 -0.000035988 20 1 -0.000024376 -0.000001440 -0.000008708 21 1 -0.000024321 0.000001431 -0.000008713 22 8 -0.000175663 0.000002051 -0.000050826 23 8 -0.000176599 -0.000002036 -0.000051126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232057 RMS 0.000088541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.82324 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452184 -0.724275 1.694001 2 6 0 1.451122 0.723978 1.693334 3 6 0 2.110970 1.408922 0.746402 4 6 0 2.879870 0.760800 -0.342089 5 6 0 2.877427 -0.760909 -0.343889 6 6 0 2.111777 -1.409133 0.746831 7 1 0 0.894788 -1.231455 2.496070 8 1 0 0.891907 1.231081 2.494187 9 1 0 2.118880 2.510150 0.736352 10 1 0 2.476486 1.130437 -1.325437 11 1 0 2.467629 -1.127068 -1.325924 12 1 0 2.121149 -2.510357 0.737695 13 1 0 3.943190 1.124910 -0.280726 14 1 0 3.939892 -1.128427 -0.289052 15 6 0 -1.815945 1.136432 -0.479761 16 6 0 -1.032626 0.674385 -1.669224 17 6 0 -1.032590 -0.674300 -1.669152 18 6 0 -1.815933 -1.136263 -0.479671 19 8 0 -2.280504 0.000111 0.212161 20 1 0 -0.572122 1.380673 -2.360375 21 1 0 -0.572018 -1.380633 -2.360211 22 8 0 -2.113405 -2.223170 -0.020744 23 8 0 -2.113374 2.223374 -0.020888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448254 0.000000 3 C 2.425381 1.342098 0.000000 4 C 2.896446 2.487091 1.481919 0.000000 5 C 2.487098 2.896466 2.546440 1.521712 0.000000 6 C 1.342097 2.425386 2.818055 2.546434 1.481920 7 H 1.100562 2.185774 3.392937 3.995595 3.495374 8 H 2.185778 1.100563 2.138339 3.495371 3.995621 9 H 3.438471 2.133571 1.101302 2.191430 3.527342 10 H 3.688653 3.213964 2.122186 1.125310 2.168266 11 H 3.211435 3.684505 3.294387 2.168391 1.125344 12 H 2.133570 3.438474 3.919302 3.527330 2.191427 13 H 3.677518 3.204381 2.119595 1.125606 2.167061 14 H 3.206951 3.681744 3.294733 2.166943 1.125571 15 C 4.343747 3.945401 4.122910 4.712826 5.064198 16 C 4.409287 4.180700 4.031995 4.132357 4.370937 17 C 4.181793 4.407983 4.478469 4.373551 4.129413 18 C 3.946539 4.342361 4.837539 5.066393 4.710303 19 O 4.080875 4.079569 4.642758 5.245503 5.243338 20 H 4.996657 4.577916 4.105099 4.046476 4.533429 21 H 4.578737 4.995369 4.962972 4.535866 4.043301 22 O 4.230893 4.932504 5.623695 5.825816 5.210665 23 O 4.933831 4.229939 4.370029 5.212944 5.823948 6 7 8 9 10 6 C 0.000000 7 H 2.138333 0.000000 8 H 3.392943 2.462538 0.000000 9 H 3.919303 4.312147 2.496290 0.000000 10 H 3.297988 4.762795 4.136490 2.506485 0.000000 11 H 2.121911 4.134291 4.757837 4.195707 2.257522 12 H 1.101301 2.496284 4.312151 5.020507 4.199780 13 H 3.291097 4.749295 4.125741 2.506281 1.800742 14 H 2.119871 4.127975 4.754357 4.196044 2.884115 15 C 4.838536 4.670175 4.023157 4.341530 4.374948 16 C 4.479469 4.969590 4.620360 4.369074 3.555283 17 C 4.032865 4.623233 4.966644 5.085167 3.960913 18 C 4.123794 4.026426 4.666963 5.500708 4.927282 19 O 4.643703 4.100667 4.097209 5.092116 5.125505 20 H 4.963977 5.706145 5.072724 4.255223 3.229199 21 H 4.105762 5.075159 5.703447 5.654009 4.082843 22 O 4.370811 4.045625 5.223852 6.394509 5.832324 23 O 5.624625 5.226850 4.042520 4.309017 4.895220 11 12 13 14 15 11 H 0.000000 12 H 2.508398 0.000000 13 H 2.888100 4.191918 0.000000 14 H 1.800739 2.504350 2.253355 0.000000 15 C 4.918174 5.502906 5.762585 6.188346 0.000000 16 C 3.951566 5.087448 5.185522 5.466346 1.497297 17 C 3.546031 4.371508 5.470216 5.180394 2.303702 18 C 4.366364 4.344045 6.190313 5.758986 2.272695 19 O 5.116738 5.094426 6.343695 6.341777 1.409183 20 H 4.074180 5.656135 4.977790 5.562754 2.267919 21 H 3.220792 4.257516 5.566786 4.970980 3.379211 22 O 4.887822 4.311514 6.925284 6.157342 3.403836 23 O 5.823588 6.396471 6.160853 6.924487 1.216747 16 17 18 19 20 16 C 0.000000 17 C 1.348685 0.000000 18 C 2.303704 1.497297 0.000000 19 O 2.356153 2.356153 1.409186 0.000000 20 H 1.090228 2.216469 3.379213 3.382671 0.000000 21 H 2.216467 1.090228 2.267922 3.382673 2.761306 22 O 3.504482 2.506872 1.216746 2.241683 4.564768 23 O 2.506870 3.504481 3.403839 2.241683 2.925543 21 22 23 21 H 0.000000 22 O 2.925551 0.000000 23 O 4.564766 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): 1.1071589 0.5440311 0.4722064 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.1527942937 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.937412509504E-01 A.U. after 11 cycles Convg = 0.3735D-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=4.52D-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=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-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 0.000161049 -0.000000396 0.000043084 2 6 0.000155885 0.000000636 0.000039300 3 6 0.000183091 -0.000001057 0.000058572 4 6 0.000223950 0.000000911 0.000088282 5 6 0.000212585 -0.000000078 0.000080311 6 6 0.000186718 0.000000853 0.000062471 7 1 0.000012102 0.000000102 0.000002184 8 1 0.000011181 -0.000000295 0.000000997 9 1 0.000014989 -0.000000096 0.000004588 10 1 0.000022693 0.000000252 0.000007449 11 1 0.000018764 0.000000645 0.000005996 12 1 0.000015887 0.000000029 0.000005367 13 1 0.000017054 -0.000001148 0.000011438 14 1 0.000017215 -0.000000584 0.000008248 15 6 -0.000148386 -0.000000913 -0.000049413 16 6 -0.000218996 0.000001342 -0.000089640 17 6 -0.000218625 -0.000001151 -0.000089455 18 6 -0.000147867 0.000000941 -0.000049216 19 8 -0.000138649 0.000000003 -0.000032676 20 1 -0.000022929 -0.000001386 -0.000007887 21 1 -0.000022869 0.000001374 -0.000007893 22 8 -0.000166874 0.000002040 -0.000045874 23 8 -0.000167968 -0.000002022 -0.000046234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223950 RMS 0.000083737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 17.08206 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460960 -0.724269 1.696243 2 6 0 1.459560 0.723979 1.695331 3 6 0 2.121124 1.408913 0.749593 4 6 0 2.892564 0.760790 -0.337093 5 6 0 2.889390 -0.760913 -0.339412 6 6 0 2.122204 -1.409127 0.750229 7 1 0 0.902394 -1.231442 2.497494 8 1 0 0.898609 1.231083 2.494961 9 1 0 2.128745 2.510137 0.739327 10 1 0 2.492075 1.130935 -1.321413 11 1 0 2.480529 -1.126574 -1.322012 12 1 0 2.131752 -2.510346 0.741219 13 1 0 3.955898 1.124370 -0.272700 14 1 0 3.951630 -1.128925 -0.283527 15 6 0 -1.824260 1.136434 -0.482398 16 6 0 -1.044658 0.674390 -1.674303 17 6 0 -1.044598 -0.674293 -1.674220 18 6 0 -1.824217 -1.136262 -0.482296 19 8 0 -2.286494 0.000110 0.211072 20 1 0 -0.586506 1.380694 -2.367000 21 1 0 -0.586348 -1.380637 -2.366812 22 8 0 -2.120426 -2.223168 -0.022560 23 8 0 -2.120445 2.223373 -0.022722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448250 0.000000 3 C 2.425372 1.342096 0.000000 4 C 2.896437 2.487088 1.481914 0.000000 5 C 2.487096 2.896464 2.546431 1.521708 0.000000 6 C 1.342094 2.425378 2.818040 2.546422 1.481915 7 H 1.100556 2.185765 3.392924 3.995579 3.495366 8 H 2.185770 1.100558 2.138335 3.495363 3.995614 9 H 3.438460 2.133568 1.101298 2.191418 3.527326 10 H 3.689340 3.214412 2.122249 1.125293 2.168243 11 H 3.211111 3.683923 3.293845 2.168405 1.125335 12 H 2.133566 3.438464 3.919283 3.527311 2.191414 13 H 3.676809 3.203930 2.119538 1.125618 2.167068 14 H 3.207284 3.682329 3.295256 2.166913 1.125570 15 C 4.359055 3.961830 4.142234 4.733989 5.083195 16 C 4.426618 4.198571 4.054253 4.159003 4.395311 17 C 4.200040 4.424912 4.498491 4.398706 4.155175 18 C 3.963351 4.357264 4.853986 5.086051 4.730686 19 O 4.095591 4.093889 4.658522 5.263246 5.260415 20 H 5.013276 4.595672 4.128585 4.075381 4.558448 21 H 4.596815 5.011603 4.982367 4.561611 4.071261 22 O 4.245857 4.945010 5.637285 5.842346 5.228464 23 O 4.946706 4.244564 4.387565 5.231466 5.839923 6 7 8 9 10 6 C 0.000000 7 H 2.138327 0.000000 8 H 3.392932 2.462529 0.000000 9 H 3.919285 4.312134 2.496290 0.000000 10 H 3.298548 4.763608 4.136892 2.506163 0.000000 11 H 2.121889 4.134021 4.757132 4.195061 2.257539 12 H 1.101297 2.496281 4.312140 5.020484 4.200383 13 H 3.290505 4.748443 4.125330 2.506598 1.800727 14 H 2.119897 4.128247 4.755058 4.196655 2.883483 15 C 4.855289 4.682011 4.035795 4.359578 4.397127 16 C 4.499823 4.982679 4.633460 4.389312 3.583496 17 C 4.055437 4.637282 4.978814 5.102540 3.986400 18 C 4.143405 4.040125 4.677837 5.514934 4.947189 19 O 4.659748 4.112596 4.108080 5.106233 5.144123 20 H 4.983706 5.718687 5.085924 4.277558 3.260873 21 H 4.129529 5.089212 5.715157 5.670798 4.108229 22 O 4.388596 4.058526 5.233005 6.406255 5.849119 23 O 5.638491 5.236868 4.054387 4.326497 4.914811 11 12 13 14 15 11 H 0.000000 12 H 2.508663 0.000000 13 H 2.888688 4.191265 0.000000 14 H 1.800720 2.504073 2.253326 0.000000 15 C 4.935318 5.517814 5.783973 6.207439 0.000000 16 C 3.974232 5.105572 5.212727 5.490819 1.497298 17 C 3.571432 4.392566 5.495854 5.206055 2.303702 18 C 4.385892 4.362887 6.210001 5.779270 2.272696 19 O 5.132667 5.109241 6.361246 6.358737 1.409181 20 H 4.096962 5.673636 5.008515 5.588714 2.267912 21 H 3.249906 4.280674 5.593958 4.999668 3.379214 22 O 4.905087 4.329763 6.941923 6.175381 3.403834 23 O 5.837745 6.408813 6.179987 6.940894 1.216743 16 17 18 19 20 16 C 0.000000 17 C 1.348683 0.000000 18 C 2.303704 1.497299 0.000000 19 O 2.356151 2.356152 1.409185 0.000000 20 H 1.090229 2.216476 3.379217 3.382666 0.000000 21 H 2.216473 1.090229 2.267916 3.382669 2.761331 22 O 3.504479 2.506870 1.216742 2.241680 4.564771 23 O 2.506868 3.504477 3.403837 2.241680 2.925529 21 22 23 21 H 0.000000 22 O 2.925538 0.000000 23 O 4.564768 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): 1.1069303 0.5397976 0.4690557 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.6914773288 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.937928806966E-01 A.U. after 11 cycles Convg = 0.3704D-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=4.54D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.12D-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=1.10D-08 Max=8.17D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-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 0.000147172 -0.000000731 0.000033845 2 6 0.000140499 0.000001070 0.000028929 3 6 0.000172559 -0.000001706 0.000052146 4 6 0.000220564 0.000001557 0.000087528 5 6 0.000206046 -0.000000023 0.000077250 6 6 0.000177091 0.000001378 0.000057499 7 1 0.000010838 0.000000159 0.000001066 8 1 0.000009754 -0.000000502 -0.000000616 9 1 0.000014059 -0.000000168 0.000003984 10 1 0.000023532 0.000000143 0.000008171 11 1 0.000018307 0.000000857 0.000005779 12 1 0.000015207 0.000000074 0.000005023 13 1 0.000015684 -0.000001612 0.000012095 14 1 0.000016464 -0.000000750 0.000008019 15 6 -0.000140829 -0.000000844 -0.000045055 16 6 -0.000206526 0.000001296 -0.000082000 17 6 -0.000206103 -0.000001085 -0.000081783 18 6 -0.000140218 0.000000866 -0.000044828 19 8 -0.000132651 0.000000011 -0.000029639 20 1 -0.000021541 -0.000001328 -0.000007131 21 1 -0.000021480 0.000001310 -0.000007141 22 8 -0.000158575 0.000002017 -0.000041351 23 8 -0.000159853 -0.000001989 -0.000041790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220564 RMS 0.000079258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 17.34088 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469410 -0.724262 1.698114 2 6 0 1.467546 0.723981 1.696865 3 6 0 2.131205 1.408903 0.752590 4 6 0 2.905766 0.760778 -0.331868 5 6 0 2.901601 -0.760918 -0.334895 6 6 0 2.132662 -1.409122 0.753511 7 1 0 0.909477 -1.231427 2.498407 8 1 0 0.904456 1.231087 2.494983 9 1 0 2.138467 2.510124 0.742057 10 1 0 2.508879 1.131607 -1.317369 11 1 0 2.493673 -1.125895 -1.318131 12 1 0 2.142491 -2.510337 0.744703 13 1 0 3.969121 1.123647 -0.263700 14 1 0 3.963546 -1.129608 -0.277937 15 6 0 -1.832586 1.136436 -0.484931 16 6 0 -1.056621 0.674395 -1.679210 17 6 0 -1.056533 -0.674286 -1.679114 18 6 0 -1.832504 -1.136262 -0.484813 19 8 0 -2.292543 0.000109 0.210044 20 1 0 -0.600765 1.380715 -2.373407 21 1 0 -0.600541 -1.380638 -2.373189 22 8 0 -2.127468 -2.223165 -0.024283 23 8 0 -2.127549 2.223370 -0.024467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448246 0.000000 3 C 2.425363 1.342095 0.000000 4 C 2.896427 2.487085 1.481911 0.000000 5 C 2.487095 2.896462 2.546421 1.521705 0.000000 6 C 1.342092 2.425372 2.818026 2.546409 1.481911 7 H 1.100550 2.185757 3.392911 3.995561 3.495360 8 H 2.185764 1.100553 2.138333 3.495357 3.995608 9 H 3.438450 2.133565 1.101295 2.191409 3.527310 10 H 3.690242 3.214987 2.122324 1.125276 2.168211 11 H 3.210631 3.683094 3.293094 2.168425 1.125329 12 H 2.133563 3.438456 3.919264 3.527291 2.191402 13 H 3.675873 3.203347 2.119470 1.125631 2.167084 14 H 3.207772 3.683158 3.295982 2.166879 1.125568 15 C 4.373906 3.977590 4.161411 4.755684 5.102450 16 C 4.443354 4.215657 4.076198 4.186085 4.419823 17 C 4.217648 4.441099 4.518245 4.424284 4.181059 18 C 3.979642 4.371563 4.870321 5.106208 4.751328 19 O 4.109909 4.107663 4.674249 5.281543 5.277808 20 H 5.029297 4.612626 4.151664 4.104627 4.583524 21 H 4.614221 5.027102 5.001448 4.587684 4.099232 22 O 4.260386 4.957030 5.650819 5.859349 5.246540 23 O 4.959227 4.258622 4.405016 5.250517 5.856167 6 7 8 9 10 6 C 0.000000 7 H 2.138322 0.000000 8 H 3.392922 2.462521 0.000000 9 H 3.919267 4.312121 2.496291 0.000000 10 H 3.299301 4.764679 4.137402 2.505742 0.000000 11 H 2.121849 4.133615 4.756134 4.194183 2.257553 12 H 1.101294 2.496280 4.312129 5.020462 4.201206 13 H 3.289714 4.747319 4.124809 2.507022 1.800719 14 H 2.119941 4.128655 4.756049 4.197493 2.882632 15 C 4.872042 4.693186 4.047252 4.377417 4.420554 16 C 4.520033 4.995016 4.645387 4.409197 3.612861 17 C 4.077820 4.650515 4.989891 5.119625 4.013013 18 C 4.162985 4.053039 4.687695 5.529010 4.968299 19 O 4.675867 4.123860 4.117895 5.120260 5.164003 20 H 5.003241 5.730505 5.097970 4.299426 3.293502 21 H 4.153007 5.102438 5.725838 5.687262 4.134565 22 O 4.406398 4.070694 5.241290 6.417905 5.867051 23 O 5.652402 5.246336 4.065134 4.343809 4.935586 11 12 13 14 15 11 H 0.000000 12 H 2.509041 0.000000 13 H 2.889500 4.190381 0.000000 14 H 1.800706 2.503686 2.253307 0.000000 15 C 4.952664 5.532828 5.805938 6.226793 0.000000 16 C 3.997000 5.123689 5.240571 5.515439 1.497300 17 C 3.596974 4.413584 5.522061 5.231807 2.303702 18 C 4.405716 4.381824 6.230164 5.799745 2.272698 19 O 5.148890 5.124229 6.379280 6.375973 1.409180 20 H 4.119738 5.691075 5.039921 5.614770 2.267906 21 H 3.279055 4.303683 5.621673 5.028319 3.379218 22 O 4.922701 4.348144 6.958942 6.193598 3.403832 23 O 5.852079 6.421280 6.199678 6.957596 1.216740 16 17 18 19 20 16 C 0.000000 17 C 1.348681 0.000000 18 C 2.303705 1.497300 0.000000 19 O 2.356150 2.356151 1.409185 0.000000 20 H 1.090230 2.216483 3.379222 3.382662 0.000000 21 H 2.216479 1.090230 2.267910 3.382665 2.761353 22 O 3.504477 2.506870 1.216738 2.241675 4.564774 23 O 2.506867 3.504474 3.403836 2.241675 2.925518 21 22 23 21 H 0.000000 22 O 2.925529 0.000000 23 O 4.564770 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): 1.1067958 0.5356247 0.4659265 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.2364200250 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.938418108609E-01 A.U. after 11 cycles Convg = 0.3996D-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=4.55D-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=4.99D-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=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.17 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 0.000134924 -0.000001105 0.000025662 2 6 0.000126212 0.000001584 0.000019216 3 6 0.000162427 -0.000002512 0.000045870 4 6 0.000217408 0.000002444 0.000087099 5 6 0.000198676 0.000000177 0.000073691 6 6 0.000168126 0.000001999 0.000053302 7 1 0.000009798 0.000000208 0.000000096 8 1 0.000008538 -0.000000787 -0.000002307 9 1 0.000013133 -0.000000268 0.000003362 10 1 0.000024630 -0.000000047 0.000009381 11 1 0.000017599 0.000001138 0.000005548 12 1 0.000014608 0.000000137 0.000004766 13 1 0.000013856 -0.000002280 0.000012811 14 1 0.000015663 -0.000000973 0.000007552 15 6 -0.000133656 -0.000000768 -0.000041040 16 6 -0.000194573 0.000001242 -0.000074861 17 6 -0.000194081 -0.000001011 -0.000074608 18 6 -0.000132943 0.000000796 -0.000040755 19 8 -0.000127017 0.000000013 -0.000026883 20 1 -0.000020205 -0.000001262 -0.000006437 21 1 -0.000020141 0.000001238 -0.000006452 22 8 -0.000150747 0.000001977 -0.000037243 23 8 -0.000152236 -0.000001940 -0.000037772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217408 RMS 0.000075074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 17.59970 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477564 -0.724255 1.699638 2 6 0 1.475058 0.723984 1.697921 3 6 0 2.141180 1.408894 0.755374 4 6 0 2.919503 0.760762 -0.326381 5 6 0 2.913981 -0.760924 -0.330386 6 6 0 2.143165 -1.409117 0.756692 7 1 0 0.916124 -1.231409 2.498874 8 1 0 0.909396 1.231090 2.494212 9 1 0 2.147977 2.510110 0.744493 10 1 0 2.527061 1.132525 -1.313290 11 1 0 2.506824 -1.124953 -1.314291 12 1 0 2.153415 -2.510327 0.748190 13 1 0 3.982897 1.122662 -0.253559 14 1 0 3.975543 -1.130549 -0.272496 15 6 0 -1.840916 1.136439 -0.487360 16 6 0 -1.068493 0.674402 -1.683936 17 6 0 -1.068370 -0.674278 -1.683823 18 6 0 -1.840787 -1.136262 -0.487222 19 8 0 -2.298651 0.000108 0.209073 20 1 0 -0.614867 1.380735 -2.379580 21 1 0 -0.614565 -1.380637 -2.379325 22 8 0 -2.134528 -2.223162 -0.025913 23 8 0 -2.134684 2.223367 -0.026127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448242 0.000000 3 C 2.425354 1.342094 0.000000 4 C 2.896413 2.487081 1.481908 0.000000 5 C 2.487093 2.896460 2.546410 1.521701 0.000000 6 C 1.342091 2.425366 2.818012 2.546394 1.481908 7 H 1.100545 2.185748 3.392897 3.995539 3.495354 8 H 2.185758 1.100550 2.138332 3.495351 3.995602 9 H 3.438440 2.133563 1.101291 2.191401 3.527292 10 H 3.691451 3.215744 2.122418 1.125259 2.168169 11 H 3.209937 3.681919 3.292048 2.168454 1.125328 12 H 2.133561 3.438448 3.919246 3.527267 2.191392 13 H 3.674611 3.202573 2.119385 1.125647 2.167113 14 H 3.208471 3.684327 3.296995 2.166838 1.125561 15 C 4.388331 3.992650 4.180396 4.777932 5.121882 16 C 4.459509 4.231911 4.097770 4.213612 4.444363 17 C 4.234629 4.456496 4.537676 4.450294 4.206949 18 C 3.995443 4.385225 4.886505 5.126883 4.772138 19 O 4.123868 4.120867 4.689907 5.300418 5.295443 20 H 5.044727 4.628729 4.174270 4.134219 4.608543 21 H 4.630959 5.041814 5.020154 4.614087 4.127085 22 O 4.274513 4.968540 5.664267 5.876845 5.264816 23 O 4.971426 4.272088 4.422344 5.270120 5.872613 6 7 8 9 10 6 C 0.000000 7 H 2.138318 0.000000 8 H 3.392913 2.462513 0.000000 9 H 3.919249 4.312108 2.496295 0.000000 10 H 3.300325 4.766119 4.138071 2.505179 0.000000 11 H 2.121784 4.133023 4.754725 4.192975 2.257568 12 H 1.101290 2.496280 4.312120 5.020441 4.202342 13 H 3.288636 4.745801 4.124125 2.507598 1.800718 14 H 2.120009 4.129250 4.757444 4.198650 2.881468 15 C 4.888806 4.703782 4.057455 4.394963 4.445380 16 C 4.540096 5.006667 4.656057 4.428632 3.643524 17 C 4.100008 4.663000 4.999796 5.136335 4.040910 18 C 4.182541 4.065266 4.696468 5.542869 4.990780 19 O 4.692072 4.134562 4.126590 5.134129 5.185312 20 H 5.022571 5.741650 5.108779 4.320721 3.327205 21 H 4.176181 5.114890 5.735411 5.703314 4.161998 22 O 4.424229 4.082230 5.248654 6.429404 5.886288 23 O 5.666369 5.255334 4.074696 4.360879 4.957681 11 12 13 14 15 11 H 0.000000 12 H 2.509578 0.000000 13 H 2.890625 4.189166 0.000000 14 H 1.800696 2.503145 2.253303 0.000000 15 C 4.969964 5.547987 5.828520 6.246327 0.000000 16 C 4.019603 5.141831 5.269104 5.540065 1.497301 17 C 3.622385 4.434598 5.548869 5.257480 2.303703 18 C 4.425595 4.400904 6.250810 5.820296 2.272700 19 O 5.165170 5.139438 6.397812 6.393419 1.409179 20 H 4.142254 5.708476 5.072080 5.640764 2.267901 21 H 3.307981 4.326576 5.649959 5.056715 3.379222 22 O 4.940458 4.366710 6.976335 6.211890 3.403830 23 O 5.866362 6.433912 6.219973 6.974549 1.216737 16 17 18 19 20 16 C 0.000000 17 C 1.348679 0.000000 18 C 2.303706 1.497301 0.000000 19 O 2.356150 2.356150 1.409185 0.000000 20 H 1.090232 2.216488 3.379227 3.382659 0.000000 21 H 2.216484 1.090232 2.267905 3.382663 2.761372 22 O 3.504475 2.506871 1.216734 2.241670 4.564778 23 O 2.506868 3.504472 3.403834 2.241670 2.925511 21 22 23 21 H 0.000000 22 O 2.925523 0.000000 23 O 4.564773 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): 1.1067547 0.5315155 0.4628224 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.7880370968 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.938882220934E-01 A.U. after 11 cycles Convg = 0.4445D-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=4.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.17D-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=4.99D-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=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.21 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 0.000124328 -0.000001491 0.000018577 2 6 0.000112837 0.000002178 0.000010029 3 6 0.000152653 -0.000003481 0.000039521 4 6 0.000214760 0.000003669 0.000087083 5 6 0.000190314 0.000000643 0.000069388 6 6 0.000159855 0.000002684 0.000049942 7 1 0.000008979 0.000000231 -0.000000677 8 1 0.000007527 -0.000001178 -0.000004137 9 1 0.000012193 -0.000000412 0.000002694 10 1 0.000026146 -0.000000387 0.000011334 11 1 0.000016582 0.000001533 0.000005289 12 1 0.000014109 0.000000227 0.000004614 13 1 0.000011326 -0.000003269 0.000013631 14 1 0.000014795 -0.000001263 0.000006780 15 6 -0.000126846 -0.000000699 -0.000037329 16 6 -0.000183065 0.000001180 -0.000068178 17 6 -0.000182496 -0.000000933 -0.000067879 18 6 -0.000126015 0.000000727 -0.000036992 19 8 -0.000121755 0.000000025 -0.000024389 20 1 -0.000018912 -0.000001189 -0.000005800 21 1 -0.000018849 0.000001157 -0.000005821 22 8 -0.000143365 0.000001916 -0.000033515 23 8 -0.000145101 -0.000001868 -0.000034165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214760 RMS 0.000071169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 17.85851 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485468 -0.724246 1.700851 2 6 0 1.482064 0.723987 1.698477 3 6 0 2.151004 1.408883 0.757919 4 6 0 2.933817 0.760743 -0.320583 5 6 0 2.926419 -0.760928 -0.325954 6 6 0 2.153734 -1.409113 0.759798 7 1 0 0.922459 -1.231388 2.498982 8 1 0 0.913346 1.231094 2.492585 9 1 0 2.157175 2.510095 0.746569 10 1 0 2.546870 1.133793 -1.309155 11 1 0 2.519639 -1.123634 -1.310508 12 1 0 2.164601 -2.510316 0.751743 13 1 0 3.997281 1.121301 -0.242024 14 1 0 3.987485 -1.131855 -0.267510 15 6 0 -1.849240 1.136442 -0.489684 16 6 0 -1.080247 0.674409 -1.688470 17 6 0 -1.080081 -0.674269 -1.688336 18 6 0 -1.849054 -1.136261 -0.489521 19 8 0 -2.304818 0.000108 0.208154 20 1 0 -0.628775 1.380756 -2.385504 21 1 0 -0.628377 -1.380632 -2.385203 22 8 0 -2.141602 -2.223158 -0.027455 23 8 0 -2.141849 2.223364 -0.027707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448239 0.000000 3 C 2.425345 1.342093 0.000000 4 C 2.896394 2.487075 1.481907 0.000000 5 C 2.487091 2.896456 2.546396 1.521698 0.000000 6 C 1.342089 2.425361 2.817998 2.546375 1.481905 7 H 1.100539 2.185740 3.392883 3.995509 3.495348 8 H 2.185754 1.100547 2.138334 3.495346 3.995595 9 H 3.438431 2.133562 1.101288 2.191397 3.527271 10 H 3.693104 3.216769 2.122540 1.125242 2.168112 11 H 3.208941 3.680253 3.290581 2.168495 1.125332 12 H 2.133559 3.438442 3.919228 3.527237 2.191383 13 H 3.672874 3.201519 2.119275 1.125668 2.167158 14 H 3.209467 3.685973 3.298411 2.166785 1.125551 15 C 4.402372 4.006963 4.199129 4.800769 5.141375 16 C 4.475112 4.247270 4.118889 4.241613 4.468782 17 C 4.251015 4.471041 4.556708 4.476760 4.232686 18 C 4.010801 4.398205 4.902482 5.148109 4.792992 19 O 4.137524 4.133465 4.705448 5.319909 5.313218 20 H 5.059580 4.643909 4.196316 4.164178 4.633353 21 H 4.647044 5.055673 5.038410 4.640838 4.154650 22 O 4.288288 4.979504 5.677587 5.894868 5.283186 23 O 4.983347 4.284925 4.439502 5.290315 5.889167 6 7 8 9 10 6 C 0.000000 7 H 2.138315 0.000000 8 H 3.392905 2.462507 0.000000 9 H 3.919232 4.312096 2.496303 0.000000 10 H 3.301741 4.768092 4.138973 2.504411 0.000000 11 H 2.121686 4.132169 4.752730 4.191293 2.257592 12 H 1.101287 2.496281 4.312113 5.020420 4.203923 13 H 3.287142 4.743711 4.123202 2.508397 1.800726 14 H 2.120112 4.130106 4.759410 4.200261 2.879854 15 C 4.905594 4.713921 4.066297 4.412098 4.471837 16 C 4.560012 5.017733 4.665354 4.447478 3.675717 17 C 4.122003 4.674845 5.008419 5.152549 4.070337 18 C 4.202090 4.076946 4.704061 5.556412 5.014888 19 O 4.708386 4.144851 4.134070 5.147748 5.208296 20 H 5.041691 5.752202 5.118232 4.341292 3.362178 21 H 4.199045 5.126659 5.743765 5.718834 4.190753 22 O 4.442110 4.093282 5.255013 6.440674 5.907084 23 O 5.680413 5.263976 4.082976 4.377594 4.981302 11 12 13 14 15 11 H 0.000000 12 H 2.510343 0.000000 13 H 2.892199 4.187473 0.000000 14 H 1.800690 2.502387 2.253321 0.000000 15 C 4.986863 5.563354 5.851784 6.265931 0.000000 16 C 4.041657 5.160053 5.298415 5.564497 1.497302 17 C 3.647282 4.455672 5.576333 5.282836 2.303703 18 C 4.445184 4.420203 6.271960 5.840762 2.272703 19 O 5.181169 5.154941 6.416867 6.410981 1.409178 20 H 4.164144 5.725881 5.105117 5.666478 2.267898 21 H 3.336319 4.349407 5.678873 5.084555 3.379225 22 O 4.958059 4.385543 6.994092 6.230110 3.403827 23 O 5.880259 6.446765 6.240945 6.991691 1.216734 16 17 18 19 20 16 C 0.000000 17 C 1.348678 0.000000 18 C 2.303708 1.497302 0.000000 19 O 2.356149 2.356149 1.409186 0.000000 20 H 1.090234 2.216494 3.379232 3.382657 0.000000 21 H 2.216488 1.090234 2.267902 3.382661 2.761388 22 O 3.504474 2.506873 1.216731 2.241665 4.564782 23 O 2.506869 3.504471 3.403833 2.241663 2.925507 21 22 23 21 H 0.000000 22 O 2.925521 0.000000 23 O 4.564775 4.446521 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1068063 0.5274739 0.4597475 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.3468469665 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.939322895542E-01 A.U. after 11 cycles Convg = 0.4855D-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=4.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.13D-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=8.10D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.22D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.25 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 0.000115453 -0.000001817 0.000012691 2 6 0.000100126 0.000002805 0.000001218 3 6 0.000143230 -0.000004622 0.000032738 4 6 0.000213061 0.000005380 0.000087596 5 6 0.000180772 0.000001552 0.000063943 6 6 0.000152384 0.000003392 0.000047502 7 1 0.000008371 0.000000214 -0.000001188 8 1 0.000006730 -0.000001728 -0.000006205 9 1 0.000011218 -0.000000630 0.000001938 10 1 0.000028350 -0.000001018 0.000014493 11 1 0.000015199 0.000002137 0.000005059 12 1 0.000013729 0.000000368 0.000004593 13 1 0.000007633 -0.000004783 0.000014603 14 1 0.000013760 -0.000001596 0.000005596 15 6 -0.000120382 -0.000000631 -0.000033912 16 6 -0.000171963 0.000001109 -0.000061917 17 6 -0.000171299 -0.000000850 -0.000061560 18 6 -0.000119408 0.000000653 -0.000033499 19 8 -0.000116864 0.000000039 -0.000022142 20 1 -0.000017655 -0.000001109 -0.000005218 21 1 -0.000017596 0.000001067 -0.000005245 22 8 -0.000136416 0.000001837 -0.000030140 23 8 -0.000138431 -0.000001770 -0.000030943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213061 RMS 0.000067547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 18.11732 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493185 -0.724235 1.701804 2 6 0 1.488510 0.723991 1.698498 3 6 0 2.160608 1.408872 0.760182 4 6 0 2.948779 0.760716 -0.314401 5 6 0 2.938755 -0.760929 -0.321702 6 6 0 2.164401 -1.409109 0.762860 7 1 0 0.928655 -1.231360 2.498865 8 1 0 0.916182 1.231095 2.490008 9 1 0 2.165915 2.510079 0.748182 10 1 0 2.568678 1.135566 -1.304927 11 1 0 2.531625 -1.121768 -1.306809 12 1 0 2.176159 -2.510304 0.755455 13 1 0 4.012359 1.119392 -0.228724 14 1 0 3.999174 -1.133678 -0.263430 15 6 0 -1.857544 1.136445 -0.491902 16 6 0 -1.091845 0.674418 -1.692798 17 6 0 -1.091626 -0.674259 -1.692637 18 6 0 -1.857288 -1.136261 -0.491707 19 8 0 -2.311040 0.000108 0.207283 20 1 0 -0.642441 1.380775 -2.391159 21 1 0 -0.641927 -1.380626 -2.390799 22 8 0 -2.148680 -2.223153 -0.028909 23 8 0 -2.149040 2.223360 -0.029210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448237 0.000000 3 C 2.425336 1.342094 0.000000 4 C 2.896363 2.487066 1.481907 0.000000 5 C 2.487086 2.896448 2.546375 1.521696 0.000000 6 C 1.342088 2.425359 2.817985 2.546347 1.481903 7 H 1.100534 2.185732 3.392868 3.995464 3.495340 8 H 2.185752 1.100545 2.138339 3.495342 3.995581 9 H 3.438422 2.133562 1.101285 2.191399 3.527240 10 H 3.695400 3.218186 2.122710 1.125225 2.168037 11 H 3.207514 3.677879 3.288503 2.168557 1.125343 12 H 2.133559 3.438438 3.919210 3.527196 2.191377 13 H 3.670441 3.200054 2.119131 1.125696 2.167228 14 H 3.210884 3.688297 3.300405 2.166716 1.125534 15 C 4.416092 4.020454 4.217521 4.824253 5.160764 16 C 4.490204 4.261640 4.139443 4.270136 4.492868 17 C 4.266846 4.484641 4.575236 4.503727 4.258045 18 C 4.025783 4.410431 4.918173 5.169936 4.813710 19 O 4.150951 4.145396 4.720800 5.340072 5.330980 20 H 5.073885 4.658069 4.217680 4.194550 4.657737 21 H 4.662505 5.068582 5.056104 4.667969 4.181682 22 O 4.301779 4.989864 5.690715 5.913464 5.301492 23 O 4.995050 4.297074 4.456411 5.311159 5.905691 6 7 8 9 10 6 C 0.000000 7 H 2.138312 0.000000 8 H 3.392900 2.462503 0.000000 9 H 3.919216 4.312084 2.496315 0.000000 10 H 3.303719 4.770833 4.140217 2.503350 0.000000 11 H 2.121544 4.130942 4.749889 4.188920 2.257640 12 H 1.101283 2.496286 4.312109 5.020399 4.206141 13 H 3.285043 4.740781 4.121928 2.509524 1.800747 14 H 2.120266 4.131332 4.762186 4.202519 2.877587 15 C 4.922430 4.723780 4.073611 4.428645 4.500273 16 C 4.579790 5.028364 4.673106 4.465538 3.709788 17 C 4.143813 4.686212 5.015594 5.168092 4.101660 18 C 4.221655 4.088282 4.710322 5.569496 5.041002 19 O 4.724842 4.154936 4.140184 5.160974 5.233325 20 H 5.060598 5.762285 5.126158 4.360923 3.398721 21 H 4.221594 5.137881 5.750744 5.733651 4.221175 22 O 4.460071 4.104057 5.260242 6.451595 5.929813 23 O 5.694557 5.272425 4.089821 4.393789 5.006756 11 12 13 14 15 11 H 0.000000 12 H 2.511438 0.000000 13 H 2.894415 4.185085 0.000000 14 H 1.800689 2.501322 2.253376 0.000000 15 C 5.002841 5.579018 5.875825 6.285445 0.000000 16 C 4.062611 5.178440 5.328640 5.588451 1.497303 17 C 3.671114 4.476900 5.604542 5.307537 2.303702 18 C 4.463985 4.439832 6.293639 5.860911 2.272706 19 O 5.196392 5.170843 6.436480 6.428518 1.409177 20 H 4.184882 5.743360 5.139222 5.691599 2.267896 21 H 3.363551 4.372264 5.708505 5.111409 3.379228 22 O 4.975071 4.404761 7.012199 6.248045 3.403825 23 O 5.893282 6.459924 6.262698 7.008930 1.216732 16 17 18 19 20 16 C 0.000000 17 C 1.348677 0.000000 18 C 2.303710 1.497303 0.000000 19 O 2.356148 2.356148 1.409188 0.000000 20 H 1.090236 2.216499 3.379237 3.382656 0.000000 21 H 2.216492 1.090236 2.267899 3.382660 2.761401 22 O 3.504474 2.506875 1.216727 2.241659 4.564787 23 O 2.506872 3.504469 3.403832 2.241656 2.925507 21 22 23 21 H 0.000000 22 O 2.925522 0.000000 23 O 4.564778 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): 1.1069500 0.5235062 0.4567077 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.9136469519 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.939742006040E-01 A.U. after 11 cycles Convg = 0.5241D-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=1.72D-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=9.19D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.24D-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 87.30 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 0.000108441 -0.000001970 0.000008169 2 6 0.000087750 0.000003408 -0.000007411 3 6 0.000134235 -0.000005960 0.000024981 4 6 0.000213011 0.000007791 0.000088724 5 6 0.000169857 0.000003169 0.000056706 6 6 0.000145906 0.000004069 0.000046070 7 1 0.000007976 0.000000142 -0.000001350 8 1 0.000006178 -0.000002531 -0.000008671 9 1 0.000010189 -0.000000987 0.000001029 10 1 0.000031688 -0.000002224 0.000019725 11 1 0.000013439 0.000003167 0.000005102 12 1 0.000013508 0.000000614 0.000004741 13 1 0.000001908 -0.000007189 0.000015766 14 1 0.000012237 -0.000001866 0.000003833 15 6 -0.000114252 -0.000000562 -0.000030779 16 6 -0.000161239 0.000001022 -0.000056057 17 6 -0.000160467 -0.000000764 -0.000055625 18 6 -0.000113109 0.000000583 -0.000030261 19 8 -0.000112346 0.000000059 -0.000020119 20 1 -0.000016431 -0.000001020 -0.000004690 21 1 -0.000016380 0.000000966 -0.000004723 22 8 -0.000129882 0.000001733 -0.000027081 23 8 -0.000132218 -0.000001648 -0.000028079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213011 RMS 0.000064252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 18.37612 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500796 -0.724221 1.702573 2 6 0 1.494313 0.723994 1.697933 3 6 0 2.169889 1.408860 0.762104 4 6 0 2.964479 0.760678 -0.307731 5 6 0 2.950754 -0.760921 -0.317778 6 6 0 2.175207 -1.409105 0.765928 7 1 0 0.934958 -1.231323 2.498713 8 1 0 0.917712 1.231091 2.486339 9 1 0 2.173978 2.510058 0.749178 10 1 0 2.593021 1.138061 -1.300551 11 1 0 2.542060 -1.119105 -1.303231 12 1 0 2.188248 -2.510288 0.759459 13 1 0 4.028242 1.116684 -0.213116 14 1 0 4.010319 -1.136237 -0.260912 15 6 0 -1.865802 1.136449 -0.494011 16 6 0 -1.103234 0.674426 -1.696900 17 6 0 -1.102951 -0.674250 -1.696705 18 6 0 -1.865460 -1.136261 -0.493774 19 8 0 -2.317306 0.000108 0.206454 20 1 0 -0.655795 1.380794 -2.396515 21 1 0 -0.655140 -1.380617 -2.396082 22 8 0 -2.155745 -2.223147 -0.030276 23 8 0 -2.156240 2.223356 -0.030642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448238 0.000000 3 C 2.425326 1.342095 0.000000 4 C 2.896310 2.487050 1.481911 0.000000 5 C 2.487075 2.896426 2.546340 1.521693 0.000000 6 C 1.342088 2.425358 2.817973 2.546301 1.481902 7 H 1.100528 2.185725 3.392850 3.995390 3.495330 8 H 2.185754 1.100545 2.138349 3.495335 3.995553 9 H 3.438415 2.133566 1.101281 2.191410 3.527191 10 H 3.698622 3.220173 2.122950 1.125207 2.167936 11 H 3.205467 3.674476 3.285534 2.168650 1.125364 12 H 2.133562 3.438439 3.919192 3.527130 2.191379 13 H 3.666985 3.197985 2.118938 1.125737 2.167333 14 H 3.212901 3.691588 3.303221 2.166624 1.125511 15 C 4.429567 4.033003 4.235427 4.848456 5.179796 16 C 4.504842 4.274879 4.159258 4.299246 4.516305 17 C 4.282182 4.497158 4.593100 4.531253 4.282695 18 C 4.040470 4.421787 4.933449 5.192427 4.834023 19 O 4.164244 4.156556 4.735847 5.360979 5.348498 20 H 5.087681 4.671065 4.238178 4.225393 4.681376 21 H 4.677381 5.080403 5.073078 4.695530 4.207831 22 O 4.315070 4.999526 5.703547 5.932696 5.319501 23 O 5.006611 4.308432 4.472945 5.332726 5.921971 6 7 8 9 10 6 C 0.000000 7 H 2.138309 0.000000 8 H 3.392896 2.462505 0.000000 9 H 3.919199 4.312073 2.496335 0.000000 10 H 3.306502 4.774678 4.141962 2.501871 0.000000 11 H 2.121343 4.129182 4.745816 4.185534 2.257743 12 H 1.101279 2.496295 4.312110 5.020377 4.209267 13 H 3.282054 4.736619 4.120139 2.511135 1.800786 14 H 2.120493 4.133087 4.766114 4.205699 2.874372 15 C 4.939337 4.733604 4.079141 4.444339 4.531182 16 C 4.599434 5.038777 4.679058 4.482517 3.746245 17 C 4.165440 4.697333 5.021081 5.182704 4.135410 18 C 4.241260 4.099556 4.715026 5.581902 5.069663 19 O 4.741472 4.165105 4.144699 5.173589 5.260922 20 H 5.079287 5.772080 5.132309 4.379297 3.437275 21 H 4.243817 5.148759 5.756120 5.747515 4.253761 22 O 4.478141 4.114844 5.264147 6.461987 5.955005 23 O 5.708829 5.280904 4.094992 4.409207 5.034482 11 12 13 14 15 11 H 0.000000 12 H 2.513018 0.000000 13 H 2.897558 4.181675 0.000000 14 H 1.800696 2.499823 2.253499 0.000000 15 C 5.017132 5.595105 5.900767 6.304620 0.000000 16 C 4.081654 5.197110 5.359967 5.611504 1.497303 17 C 3.693078 4.498418 5.633615 5.331084 2.303702 18 C 4.481267 4.459943 6.315873 5.880391 2.272710 19 O 5.210108 5.187284 6.456683 6.445816 1.409176 20 H 4.203694 5.761013 5.174668 5.715668 2.267894 21 H 3.388923 4.395276 5.738983 5.136650 3.379230 22 O 4.990861 4.424523 7.030618 6.265373 3.403822 23 O 5.904706 6.473501 6.285367 7.026118 1.216730 16 17 18 19 20 16 C 0.000000 17 C 1.348676 0.000000 18 C 2.303712 1.497303 0.000000 19 O 2.356148 2.356147 1.409191 0.000000 20 H 1.090238 2.216504 3.379243 3.382656 0.000000 21 H 2.216494 1.090238 2.267898 3.382660 2.761411 22 O 3.504475 2.506879 1.216724 2.241653 4.564792 23 O 2.506875 3.504469 3.403832 2.241648 2.925509 21 22 23 21 H 0.000000 22 O 2.925527 0.000000 23 O 4.564781 4.446503 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1071856 0.5196241 0.4537131 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.4898708505 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.940141876203E-01 A.U. after 11 cycles Convg = 0.5286D-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=3.69D-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=9.14D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.14D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.77D-07 Max=9.23D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.08D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.25D-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 87.34 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 0.000103490 -0.000001732 0.000005300 2 6 0.000075293 0.000003832 -0.000016080 3 6 0.000125893 -0.000007535 0.000015361 4 6 0.000215766 0.000011210 0.000090428 5 6 0.000157425 0.000005881 0.000046573 6 6 0.000140841 0.000004650 0.000045665 7 1 0.000007829 0.000000024 -0.000001068 8 1 0.000005944 -0.000003750 -0.000011789 9 1 0.000009077 -0.000001615 -0.000000129 10 1 0.000036907 -0.000004585 0.000028641 11 1 0.000011454 0.000005075 0.000006144 12 1 0.000013507 0.000001082 0.000005109 13 1 -0.000007482 -0.000011157 0.000017095 14 1 0.000009370 -0.000001757 0.000001226 15 6 -0.000108457 -0.000000490 -0.000027906 16 6 -0.000150900 0.000000917 -0.000050590 17 6 -0.000149993 -0.000000678 -0.000050067 18 6 -0.000107125 0.000000508 -0.000027256 19 8 -0.000108194 0.000000082 -0.000018302 20 1 -0.000015237 -0.000000922 -0.000004216 21 1 -0.000015199 0.000000852 -0.000004257 22 8 -0.000123755 0.000001606 -0.000024310 23 8 -0.000126455 -0.000001500 -0.000025571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215766 RMS 0.000061422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 18.63488 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508406 -0.724203 1.703261 2 6 0 1.499342 0.723995 1.696706 3 6 0 2.178685 1.408847 0.763592 4 6 0 2.981025 0.760618 -0.300428 5 6 0 2.962063 -0.760892 -0.314400 6 6 0 2.186191 -1.409100 0.769063 7 1 0 0.941701 -1.231269 2.498798 8 1 0 0.917656 1.231072 2.481383 9 1 0 2.181045 2.510029 0.749336 10 1 0 2.620625 1.141573 -1.295936 11 1 0 2.549909 -1.115282 -1.299826 12 1 0 2.201073 -2.510262 0.763937 13 1 0 4.045050 1.112812 -0.194455 14 1 0 4.020481 -1.139827 -0.260888 15 6 0 -1.873962 1.136453 -0.496005 16 6 0 -1.114325 0.674434 -1.700749 17 6 0 -1.113965 -0.674241 -1.700509 18 6 0 -1.873516 -1.136261 -0.495712 19 8 0 -2.323583 0.000110 0.205665 20 1 0 -0.668729 1.380810 -2.401535 21 1 0 -0.667906 -1.380609 -2.401008 22 8 0 -2.162755 -2.223139 -0.031553 23 8 0 -2.163412 2.223353 -0.032004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448242 0.000000 3 C 2.425315 1.342099 0.000000 4 C 2.896217 2.487020 1.481921 0.000000 5 C 2.487051 2.896376 2.546275 1.521692 0.000000 6 C 1.342089 2.425362 2.817962 2.546223 1.481906 7 H 1.100522 2.185720 3.392828 3.995262 3.495312 8 H 2.185763 1.100547 2.138365 3.495324 3.995488 9 H 3.438411 2.133575 1.101277 2.191441 3.527102 10 H 3.703152 3.222973 2.123300 1.125189 2.167802 11 H 3.202530 3.669582 3.281269 2.168791 1.125401 12 H 2.133571 3.438445 3.919172 3.527017 2.191394 13 H 3.662037 3.195042 2.118680 1.125798 2.167490 14 H 3.215766 3.696234 3.307190 2.166500 1.125479 15 C 4.442884 4.044414 4.252615 4.873438 5.198081 16 C 4.519091 4.286772 4.178068 4.328997 4.538620 17 C 4.297089 4.508382 4.610053 4.559384 4.306137 18 C 4.054956 4.432090 4.948106 5.215635 4.853515 19 O 4.177506 4.166770 4.750393 5.382691 5.365412 20 H 5.101014 4.682683 4.257532 4.256758 4.703794 21 H 4.691718 5.090931 5.089090 4.723556 4.232571 22 O 4.328257 5.008337 5.715915 5.952611 5.336847 23 O 5.018115 4.318829 4.488897 5.355079 5.937673 6 7 8 9 10 6 C 0.000000 7 H 2.138308 0.000000 8 H 3.392894 2.462520 0.000000 9 H 3.919182 4.312064 2.496371 0.000000 10 H 3.310421 4.780081 4.144424 2.499809 0.000000 11 H 2.121066 4.126661 4.739954 4.180670 2.257966 12 H 1.101274 2.496314 4.312118 5.020352 4.213668 13 H 3.277768 4.730655 4.117607 2.513458 1.800854 14 H 2.120832 4.135591 4.771659 4.210169 2.869792 15 C 4.956318 4.743724 4.082514 4.458774 4.565220 16 C 4.618928 5.049272 4.682843 4.497976 3.785756 17 C 4.186865 4.708527 5.024532 5.195999 4.172292 18 C 4.260906 4.111152 4.717839 5.593303 5.101587 19 O 4.758293 4.175744 4.147263 5.185262 5.291780 20 H 5.097731 5.781843 5.136334 4.395945 3.478424 21 H 4.265681 5.159577 5.759568 5.760056 4.289175 22 O 4.496330 4.126031 5.266437 6.471574 5.983367 23 O 5.723240 5.289716 4.098135 4.423458 5.065055 11 12 13 14 15 11 H 0.000000 12 H 2.515307 0.000000 13 H 2.902015 4.176773 0.000000 14 H 1.800715 2.497720 2.253752 0.000000 15 C 5.028626 5.611764 5.926735 6.323068 0.000000 16 C 4.097614 5.216208 5.392610 5.633026 1.497304 17 C 3.712013 4.520392 5.663673 5.352739 2.303701 18 C 4.495969 4.480722 6.338652 5.898675 2.272714 19 O 5.221257 5.204435 6.477475 6.462529 1.409175 20 H 4.219463 5.778963 5.211788 5.738002 2.267894 21 H 3.411354 4.418601 5.770440 5.159366 3.379232 22 O 5.004505 4.445024 7.049252 6.281606 3.403818 23 O 5.913480 6.487631 6.309095 7.043003 1.216729 16 17 18 19 20 16 C 0.000000 17 C 1.348675 0.000000 18 C 2.303715 1.497303 0.000000 19 O 2.356147 2.356145 1.409194 0.000000 20 H 1.090240 2.216508 3.379249 3.382656 0.000000 21 H 2.216496 1.090240 2.267897 3.382660 2.761419 22 O 3.504476 2.506883 1.216720 2.241646 4.564798 23 O 2.506879 3.504468 3.403831 2.241640 2.925514 21 22 23 21 H 0.000000 22 O 2.925534 0.000000 23 O 4.564784 4.446492 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1075125 0.5158502 0.4507828 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.0782701353 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.940525894129E-01 A.U. after 11 cycles Convg = 0.6870D-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=3.69D-02 Max=4.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=4.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.18D-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=7.78D-07 Max=9.26D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.07D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.26D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100914 -0.000000706 0.000004541 2 6 0.000062197 0.000003766 -0.000025019 3 6 0.000118747 -0.000009397 0.000002505 4 6 0.000223169 0.000015973 0.000092300 5 6 0.000143585 0.000010165 0.000031686 6 6 0.000137963 0.000005049 0.000046011 7 1 0.000008024 -0.000000051 -0.000000283 8 1 0.000006167 -0.000005654 -0.000015931 9 1 0.000007864 -0.000002767 -0.000001678 10 1 0.000045181 -0.000009218 0.000044104 11 1 0.000009822 0.000008799 0.000009974 12 1 0.000013820 0.000002017 0.000005739 13 1 -0.000023482 -0.000017847 0.000018378 14 1 0.000003149 -0.000000476 -0.000002612 15 6 -0.000103018 -0.000000426 -0.000025301 16 6 -0.000140978 0.000000788 -0.000045534 17 6 -0.000139909 -0.000000601 -0.000044887 18 6 -0.000101460 0.000000418 -0.000024483 19 8 -0.000104437 0.000000122 -0.000016660 20 1 -0.000014073 -0.000000814 -0.000003804 21 1 -0.000014055 0.000000722 -0.000003847 22 8 -0.000118046 0.000001458 -0.000021793 23 8 -0.000121146 -0.000001318 -0.000023406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223169 RMS 0.000059415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 18.89358 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001460 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 -0.04255 -18.89358 2 -0.04251 -18.63488 3 -0.04247 -18.37612 4 -0.04243 -18.11732 5 -0.04238 -17.85851 6 -0.04234 -17.59970 7 -0.04229 -17.34088 8 -0.04224 -17.08206 9 -0.04218 -16.82324 10 -0.04212 -16.56442 11 -0.04206 -16.30560 12 -0.04200 -16.04678 13 -0.04193 -15.78795 14 -0.04186 -15.52913 15 -0.04178 -15.27030 16 -0.04170 -15.01148 17 -0.04161 -14.75265 18 -0.04152 -14.49382 19 -0.04142 -14.23498 20 -0.04131 -13.97615 21 -0.04120 -13.71731 22 -0.04107 -13.45848 23 -0.04095 -13.19964 24 -0.04081 -12.94080 25 -0.04066 -12.68196 26 -0.04050 -12.42312 27 -0.04034 -12.16428 28 -0.04016 -11.90544 29 -0.03997 -11.64660 30 -0.03977 -11.38776 31 -0.03956 -11.12892 32 -0.03933 -10.87007 33 -0.03910 -10.61123 34 -0.03885 -10.35239 35 -0.03858 -10.09355 36 -0.03831 -9.83471 37 -0.03801 -9.57587 38 -0.03771 -9.31703 39 -0.03739 -9.05819 40 -0.03705 -8.79936 41 -0.03670 -8.54052 42 -0.03633 -8.28169 43 -0.03594 -8.02285 44 -0.03554 -7.76402 45 -0.03512 -7.50519 46 -0.03468 -7.24636 47 -0.03422 -6.98753 48 -0.03374 -6.72871 49 -0.03324 -6.46988 50 -0.03271 -6.21106 51 -0.03216 -5.95224 52 -0.03158 -5.69342 53 -0.03096 -5.43460 54 -0.03031 -5.17579 55 -0.02963 -4.91697 56 -0.02889 -4.65816 57 -0.02811 -4.39935 58 -0.02727 -4.14053 59 -0.02636 -3.88172 60 -0.02537 -3.62291 61 -0.02428 -3.36410 62 -0.02309 -3.10528 63 -0.02176 -2.84647 64 -0.02029 -2.58765 65 -0.01866 -2.32884 66 -0.01684 -2.07003 67 -0.01481 -1.81124 68 -0.01259 -1.55247 69 -0.01017 -1.29372 70 -0.00760 -1.03499 71 -0.00499 -0.77627 72 -0.00258 -0.51754 73 -0.00074 -0.25881 74 0.00000 0.00000 75 -0.00088 0.25887 76 -0.00360 0.51765 77 -0.00798 0.77644 78 -0.01366 1.03524 79 -0.02033 1.29403 80 -0.02774 1.55283 81 -0.03574 1.81163 82 -0.04417 2.07044 83 -0.05292 2.32926 84 -0.06180 2.58808 85 -0.07062 2.84690 86 -0.07913 3.10572 87 -0.08701 3.36453 88 -0.09391 3.62330 89 -0.09946 3.88193 90 -0.10338 4.14001 91 -0.10566 4.39594 92 -0.10678 4.64828 93 -0.10738 4.90168 94 -0.10779 5.15856 95 -0.10811 5.41678 96 -0.10835 5.67551 97 -0.10852 5.93432 98 -0.10863 6.19307 99 -0.10865 6.32213 100 -0.10866 6.38674 -------------------------------------------------------------------------- Total number of points: 99 Total number of gradient calculations: 103 Total number of Hessian calculations: 100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508406 -0.724203 1.703261 2 6 0 1.499342 0.723995 1.696706 3 6 0 2.178685 1.408847 0.763592 4 6 0 2.981025 0.760618 -0.300428 5 6 0 2.962063 -0.760892 -0.314400 6 6 0 2.186191 -1.409100 0.769063 7 1 0 0.941701 -1.231269 2.498798 8 1 0 0.917656 1.231072 2.481383 9 1 0 2.181045 2.510029 0.749336 10 1 0 2.620625 1.141573 -1.295936 11 1 0 2.549909 -1.115282 -1.299826 12 1 0 2.201073 -2.510262 0.763937 13 1 0 4.045050 1.112812 -0.194455 14 1 0 4.020481 -1.139827 -0.260888 15 6 0 -1.873962 1.136453 -0.496005 16 6 0 -1.114325 0.674434 -1.700749 17 6 0 -1.113965 -0.674241 -1.700509 18 6 0 -1.873516 -1.136261 -0.495712 19 8 0 -2.323583 0.000110 0.205665 20 1 0 -0.668729 1.380810 -2.401535 21 1 0 -0.667906 -1.380609 -2.401008 22 8 0 -2.162755 -2.223139 -0.031553 23 8 0 -2.163412 2.223353 -0.032004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448242 0.000000 3 C 2.425315 1.342099 0.000000 4 C 2.896217 2.487020 1.481921 0.000000 5 C 2.487051 2.896376 2.546275 1.521692 0.000000 6 C 1.342089 2.425362 2.817962 2.546223 1.481906 7 H 1.100522 2.185720 3.392828 3.995262 3.495312 8 H 2.185763 1.100547 2.138365 3.495324 3.995488 9 H 3.438411 2.133575 1.101277 2.191441 3.527102 10 H 3.703152 3.222973 2.123300 1.125189 2.167802 11 H 3.202530 3.669582 3.281269 2.168791 1.125401 12 H 2.133571 3.438445 3.919172 3.527017 2.191394 13 H 3.662037 3.195042 2.118680 1.125798 2.167490 14 H 3.215766 3.696234 3.307190 2.166500 1.125479 15 C 4.442884 4.044414 4.252615 4.873438 5.198081 16 C 4.519091 4.286772 4.178068 4.328997 4.538620 17 C 4.297089 4.508382 4.610053 4.559384 4.306137 18 C 4.054956 4.432090 4.948106 5.215635 4.853515 19 O 4.177506 4.166770 4.750393 5.382691 5.365412 20 H 5.101014 4.682683 4.257532 4.256758 4.703794 21 H 4.691718 5.090931 5.089090 4.723556 4.232571 22 O 4.328257 5.008337 5.715915 5.952611 5.336847 23 O 5.018115 4.318829 4.488897 5.355079 5.937673 6 7 8 9 10 6 C 0.000000 7 H 2.138308 0.000000 8 H 3.392894 2.462520 0.000000 9 H 3.919182 4.312064 2.496371 0.000000 10 H 3.310421 4.780081 4.144424 2.499809 0.000000 11 H 2.121066 4.126661 4.739954 4.180670 2.257966 12 H 1.101274 2.496314 4.312118 5.020352 4.213668 13 H 3.277768 4.730655 4.117607 2.513458 1.800854 14 H 2.120832 4.135591 4.771659 4.210169 2.869792 15 C 4.956318 4.743724 4.082514 4.458774 4.565220 16 C 4.618928 5.049272 4.682843 4.497976 3.785756 17 C 4.186865 4.708527 5.024532 5.195999 4.172292 18 C 4.260906 4.111152 4.717839 5.593303 5.101587 19 O 4.758293 4.175744 4.147263 5.185262 5.291780 20 H 5.097731 5.781843 5.136334 4.395945 3.478424 21 H 4.265681 5.159577 5.759568 5.760056 4.289175 22 O 4.496330 4.126031 5.266437 6.471574 5.983367 23 O 5.723240 5.289716 4.098135 4.423458 5.065055 11 12 13 14 15 11 H 0.000000 12 H 2.515307 0.000000 13 H 2.902015 4.176773 0.000000 14 H 1.800715 2.497720 2.253752 0.000000 15 C 5.028626 5.611764 5.926735 6.323068 0.000000 16 C 4.097614 5.216208 5.392610 5.633026 1.497304 17 C 3.712013 4.520392 5.663673 5.352739 2.303701 18 C 4.495969 4.480722 6.338652 5.898675 2.272714 19 O 5.221257 5.204435 6.477475 6.462529 1.409175 20 H 4.219463 5.778963 5.211788 5.738002 2.267894 21 H 3.411354 4.418601 5.770440 5.159366 3.379232 22 O 5.004505 4.445024 7.049252 6.281606 3.403818 23 O 5.913480 6.487631 6.309095 7.043003 1.216729 16 17 18 19 20 16 C 0.000000 17 C 1.348675 0.000000 18 C 2.303715 1.497303 0.000000 19 O 2.356147 2.356145 1.409194 0.000000 20 H 1.090240 2.216508 3.379249 3.382656 0.000000 21 H 2.216496 1.090240 2.267897 3.382660 2.761419 22 O 3.504476 2.506883 1.216720 2.241646 4.564798 23 O 2.506879 3.504468 3.403831 2.241640 2.925514 21 22 23 21 H 0.000000 22 O 2.925534 0.000000 23 O 4.564784 4.446492 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1075125 0.5158502 0.4507828 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55741 -1.46039 -1.42515 -1.39066 -1.27747 Alpha occ. eigenvalues -- -1.16626 -1.16552 -0.98710 -0.88611 -0.84718 Alpha occ. eigenvalues -- -0.83776 -0.83749 -0.69081 -0.65202 -0.65033 Alpha occ. eigenvalues -- -0.64377 -0.61383 -0.60945 -0.58349 -0.57037 Alpha occ. eigenvalues -- -0.56555 -0.56031 -0.55760 -0.51886 -0.49733 Alpha occ. eigenvalues -- -0.47307 -0.46653 -0.44840 -0.43973 -0.43754 Alpha occ. eigenvalues -- -0.43680 -0.42690 -0.42544 -0.32791 Alpha virt. eigenvalues -- -0.05521 0.00998 0.03886 0.03917 0.04836 Alpha virt. eigenvalues -- 0.06697 0.07660 0.08524 0.12316 0.12915 Alpha virt. eigenvalues -- 0.13404 0.13521 0.13709 0.13727 0.15113 Alpha virt. eigenvalues -- 0.15624 0.15649 0.16605 0.16909 0.17232 Alpha virt. eigenvalues -- 0.18064 0.18555 0.18686 0.20792 0.20886 Alpha virt. eigenvalues -- 0.21165 0.21414 0.22006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138294 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138588 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162439 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128264 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.127893 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162415 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864819 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.864748 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.874485 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.921582 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.922243 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874459 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909732 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909970 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.684140 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.150877 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.150995 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684132 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.251931 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.810941 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.810968 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.228000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.228086 Mulliken atomic charges: 1 1 C -0.138294 2 C -0.138588 3 C -0.162439 4 C -0.128264 5 C -0.127893 6 C -0.162415 7 H 0.135181 8 H 0.135252 9 H 0.125515 10 H 0.078418 11 H 0.077757 12 H 0.125541 13 H 0.090268 14 H 0.090030 15 C 0.315860 16 C -0.150877 17 C -0.150995 18 C 0.315868 19 O -0.251931 20 H 0.189059 21 H 0.189032 22 O -0.228000 23 O -0.228086 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003113 2 C -0.003336 3 C -0.036924 4 C 0.040422 5 C 0.039894 6 C -0.036874 15 C 0.315860 16 C 0.038182 17 C 0.038037 18 C 0.315868 19 O -0.251931 22 O -0.228000 23 O -0.228086 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.117752 2 C -0.118507 3 C -0.114827 4 C -0.041332 5 C -0.040164 6 C -0.115185 7 H 0.119809 8 H 0.119872 9 H 0.104726 10 H 0.020796 11 H 0.019127 12 H 0.104788 13 H 0.036690 14 H 0.036792 15 C 1.096375 16 C -0.218114 17 C -0.218434 18 C 1.096487 19 O -0.828177 20 H 0.195877 21 H 0.195963 22 O -0.667380 23 O -0.667419 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002057 2 C 0.001365 3 C -0.010101 4 C 0.016155 5 C 0.015754 6 C -0.010397 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.096375 16 C -0.022236 17 C -0.022472 18 C 1.096487 19 O -0.828177 20 H 0.000000 21 H 0.000000 22 O -0.667380 23 O -0.667419 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7307 Y= 0.0005 Z= -3.9882 Tot= 4.8335 N-N= 4.320782701353D+02 E-N=-7.670667268039D+02 KE=-4.640881141858D+01 Exact polarizability: 53.691 -0.037 132.941 -31.008 -0.042 75.500 Approx polarizability: 39.389 -0.059 113.858 -25.796 -0.041 59.179 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100914 -0.000000706 0.000004541 2 6 0.000062197 0.000003766 -0.000025019 3 6 0.000118747 -0.000009397 0.000002505 4 6 0.000223169 0.000015973 0.000092300 5 6 0.000143585 0.000010165 0.000031686 6 6 0.000137963 0.000005049 0.000046011 7 1 0.000008024 -0.000000051 -0.000000283 8 1 0.000006167 -0.000005654 -0.000015931 9 1 0.000007864 -0.000002767 -0.000001678 10 1 0.000045181 -0.000009218 0.000044104 11 1 0.000009822 0.000008799 0.000009974 12 1 0.000013820 0.000002017 0.000005739 13 1 -0.000023482 -0.000017847 0.000018378 14 1 0.000003149 -0.000000476 -0.000002612 15 6 -0.000103018 -0.000000426 -0.000025301 16 6 -0.000140978 0.000000788 -0.000045534 17 6 -0.000139909 -0.000000601 -0.000044887 18 6 -0.000101460 0.000000418 -0.000024483 19 8 -0.000104437 0.000000122 -0.000016660 20 1 -0.000014073 -0.000000814 -0.000003804 21 1 -0.000014055 0.000000722 -0.000003847 22 8 -0.000118046 0.000001458 -0.000021793 23 8 -0.000121146 -0.000001318 -0.000023406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223169 RMS 0.000059415 This type of calculation cannot be archived. ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 14 minutes 10.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 01 15:04:42 2012.