Entering Link 1 = C:\G09W\l1.exe PID= 3296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 08-Feb-2013 ****************************************** %NoSave %chk=\\ic.ac.uk\homes\jrc10\3rd_yearlabsmod3\endo_ts_IRC_50_v2.chk ---------------------------------------------------------- # irc=(maxpoints=50,calcall) ram1 nosymm geom=connectivity ---------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,15=1,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/10=4,14=-1,18=10,42=50,44=3,71=1/23(3); 2/15=1,29=1/2; 7/8=1,9=1,25=1,30=1,44=-1/16; 99/5=20/99; 2/15=1,29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 7/10=1,25=1,30=1/1,2,3,16; 1/10=4,14=-1,18=10,42=50,44=3,71=1/23(-8); 2/15=1,29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,30=1,44=-1/16; 99/5=20/99; ----------------- endo_ts_IRC_50_v2 ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.84611 0.6985 1.4361 C -1.30338 1.35725 0.297 C -1.30355 -1.35726 0.29683 C -0.8462 -0.69874 1.43602 C 0.27733 0.70426 -1.02615 C 0.27732 -0.70424 -1.02615 H -1.15356 -2.44427 0.19148 H -1.15324 2.44428 0.19185 C -2.40178 -0.76137 -0.51588 H -2.35263 -1.1442 -1.56986 H -3.37638 -1.1294 -0.08826 C -2.4017 0.7616 -0.51579 H -2.35249 1.14454 -1.56973 H -3.37625 1.12971 -0.08815 C 1.46701 1.13961 -0.24324 C 1.46699 -1.13962 -0.24327 O 1.94953 2.21956 0.05789 O 1.94949 -2.21958 0.05785 O 2.15493 -0.00001 0.21847 H -0.14224 1.34897 -1.80255 H -0.14222 -1.34894 -1.8026 H -0.34901 1.25419 2.24572 H -0.34917 -1.2546 2.24556 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 = 50 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 -0.846110 0.698503 1.436099 2 6 0 -1.303382 1.357251 0.296997 3 6 0 -1.303553 -1.357257 0.296825 4 6 0 -0.846201 -0.698743 1.436015 5 6 0 0.277334 0.704263 -1.026147 6 6 0 0.277315 -0.704237 -1.026150 7 1 0 -1.153555 -2.444274 0.191483 8 1 0 -1.153239 2.444275 0.191854 9 6 0 -2.401783 -0.761368 -0.515879 10 1 0 -2.352631 -1.144201 -1.569857 11 1 0 -3.376379 -1.129400 -0.088263 12 6 0 -2.401695 0.761599 -0.515793 13 1 0 -2.352493 1.144543 -1.569728 14 1 0 -3.376247 1.129708 -0.088145 15 6 0 1.467010 1.139614 -0.243237 16 6 0 1.466994 -1.139622 -0.243269 17 8 0 1.949529 2.219560 0.057893 18 8 0 1.949487 -2.219581 0.057854 19 8 0 2.154934 -0.000014 0.218474 20 1 0 -0.142236 1.348968 -1.802551 21 1 0 -0.142217 -1.348935 -1.802601 22 1 0 -0.349009 1.254191 2.245722 23 1 0 -0.349168 -1.254601 2.245562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393054 0.000000 3 C 2.394441 2.714508 0.000000 4 C 1.397246 2.394470 1.393042 0.000000 5 C 2.706440 2.162352 2.915360 3.048442 0.000000 6 C 3.048349 2.915314 2.162369 2.706395 1.408500 7 H 3.394207 3.805939 1.102362 2.165688 3.666518 8 H 2.165686 1.102370 3.805950 3.394226 2.560802 9 C 2.891636 2.521071 1.490530 2.496727 3.096145 10 H 3.834180 3.292921 2.151850 3.391612 3.260239 11 H 3.473783 3.260242 2.120570 2.985078 4.194230 12 C 2.496740 1.490544 2.521074 2.891663 2.727810 13 H 3.391628 2.151869 3.292916 3.834203 2.721271 14 H 2.985105 2.120585 3.260254 3.473821 3.795985 15 C 2.892278 2.830952 3.768561 3.398586 1.489231 16 C 3.398445 3.768454 2.831077 2.892272 2.329828 17 O 3.468236 3.373748 4.840790 4.269873 2.503498 18 O 4.269676 4.840669 3.373867 3.468162 3.538364 19 O 3.313126 3.715950 3.716097 3.313222 2.360184 20 H 3.377484 2.399256 3.616585 3.895767 1.092926 21 H 3.895721 3.616636 2.399242 3.377422 2.234844 22 H 1.100631 2.172321 3.395440 2.171814 3.376367 23 H 2.171819 3.395468 2.172318 1.100630 3.864419 6 7 8 9 10 6 C 0.000000 7 H 2.560810 0.000000 8 H 3.666490 4.888549 0.000000 9 C 2.727857 2.211472 3.512249 0.000000 10 H 2.721360 2.496055 4.173647 1.122429 0.000000 11 H 3.796034 2.597710 4.218053 1.126117 1.800944 12 C 3.096164 3.512224 2.211516 1.522967 2.178424 13 H 3.260269 4.173598 2.496134 2.178422 2.288744 14 H 4.194249 4.218044 2.597739 2.169955 2.900676 15 C 2.329831 4.461008 2.959248 4.319216 4.643855 16 C 1.489228 2.959460 4.460860 3.896771 4.043438 17 O 3.538367 5.603421 3.113778 5.305569 5.698512 18 O 2.503496 3.114035 5.603251 4.624836 4.723781 19 O 2.360185 4.113543 4.113304 4.677885 4.982513 20 H 2.234832 4.403138 2.489875 3.348820 3.340043 21 H 1.092940 2.489768 4.403233 2.665807 2.232043 22 H 3.864307 4.306488 2.506284 3.987831 4.932082 23 H 3.376312 2.506312 4.306499 3.475926 4.310855 11 12 13 14 15 11 H 0.000000 12 C 2.169947 0.000000 13 H 2.900672 1.122429 0.000000 14 H 2.259108 1.126117 1.800939 0.000000 15 C 5.350781 3.896673 4.043291 4.845750 0.000000 16 C 4.845864 4.319220 4.643854 5.350786 2.279236 17 O 6.293027 4.624707 4.723580 5.438106 1.220568 18 O 5.438262 5.305590 5.698542 6.293051 3.406997 19 O 5.653762 4.677828 4.982427 5.653694 1.408960 20 H 4.420495 2.665690 2.231867 3.666891 2.250547 21 H 3.667009 3.348950 3.340207 4.420631 3.348747 22 H 4.504882 3.475936 4.310873 3.824474 3.083175 23 H 3.824450 3.987858 4.932103 4.504922 3.901908 16 17 18 19 20 16 C 0.000000 17 O 3.406999 0.000000 18 O 1.220568 4.439141 0.000000 19 O 1.408962 2.234835 2.234834 0.000000 20 H 3.348740 2.931666 4.535521 3.343843 0.000000 21 H 2.250531 4.535526 2.931645 3.343835 2.697903 22 H 3.901703 3.316898 4.704991 3.457238 4.054658 23 H 3.083171 4.705284 3.316786 3.457398 4.817532 21 22 23 21 H 0.000000 22 H 4.817463 0.000000 23 H 4.054547 2.508792 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2578027 0.8580832 0.6509442 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6211464887 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) = -0.515048009372E-01 A.U. after 15 cycles Convg = 0.7993D-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 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -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 -0.47292 -0.45832 -0.45296 -0.44566 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 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150356 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083408 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150350 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206890 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206900 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.861280 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861274 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140044 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 0.900622 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140038 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909896 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678883 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678883 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.265266 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265264 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258666 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826732 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826733 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847287 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847285 Mulliken atomic charges: 1 1 C -0.150356 2 C -0.083424 3 C -0.083408 4 C -0.150350 5 C -0.206890 6 C -0.206900 7 H 0.138720 8 H 0.138726 9 C -0.140044 10 H 0.090105 11 H 0.099378 12 C -0.140038 13 H 0.090104 14 H 0.099376 15 C 0.321117 16 C 0.321117 17 O -0.265266 18 O -0.265264 19 O -0.258666 20 H 0.173268 21 H 0.173267 22 H 0.152713 23 H 0.152715 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002356 2 C 0.055302 3 C 0.055312 4 C 0.002365 5 C -0.033622 6 C -0.033633 9 C 0.049439 12 C 0.049442 15 C 0.321117 16 C 0.321117 17 O -0.265266 18 O -0.265264 19 O -0.258666 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188981 2 C -0.066510 3 C -0.066472 4 C -0.189005 5 C -0.150718 6 C -0.150709 7 H 0.098163 8 H 0.098171 9 C -0.041913 10 H 0.036086 11 H 0.050500 12 C -0.041891 13 H 0.036084 14 H 0.050496 15 C 1.115019 16 C 1.115006 17 O -0.711032 18 O -0.711023 19 O -0.809758 20 H 0.116797 21 H 0.116790 22 H 0.147447 23 H 0.147452 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041534 2 C 0.031661 3 C 0.031692 4 C -0.041553 5 C -0.033921 6 C -0.033919 7 H 0.000000 8 H 0.000000 9 C 0.044673 10 H 0.000000 11 H 0.000000 12 C 0.044689 13 H 0.000000 14 H 0.000000 15 C 1.115019 16 C 1.115006 17 O -0.711032 18 O -0.711023 19 O -0.809758 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8573 Y= 0.0000 Z= -1.9277 Tot= 6.1663 N-N= 4.686211464887D+02 E-N=-8.394457353314D+02 KE=-4.711703750541D+01 Exact polarizability: 98.590 0.002 121.594 -0.851 0.000 82.627 Approx polarizability: 66.327 0.002 116.028 -0.817 0.000 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003619 -0.000007917 0.000005397 2 6 -0.000006763 -0.000000999 -0.000007925 3 6 -0.000004255 -0.000006838 -0.000014610 4 6 0.000008657 0.000018177 0.000009564 5 6 -0.000005411 -0.000005561 0.000011451 6 6 -0.000006132 -0.000002329 -0.000007306 7 1 0.000002593 -0.000003098 0.000001649 8 1 -0.000000277 -0.000003072 -0.000001061 9 6 -0.000001835 0.000003392 -0.000002157 10 1 0.000000243 0.000001167 -0.000000361 11 1 -0.000000211 -0.000001215 -0.000000957 12 6 0.000005446 0.000002279 0.000004319 13 1 0.000000427 -0.000000409 0.000000291 14 1 0.000000218 0.000000370 -0.000000303 15 6 0.000000485 -0.000001556 -0.000004700 16 6 -0.000001815 0.000002011 0.000003862 17 8 -0.000000869 -0.000000297 0.000000539 18 8 0.000000733 -0.000000205 -0.000000946 19 8 0.000000674 -0.000000681 0.000001003 20 1 0.000002002 0.000000621 -0.000003357 21 1 0.000002569 0.000006026 0.000003204 22 1 -0.000000040 -0.000000350 0.000000984 23 1 -0.000000057 0.000000484 0.000001418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018177 RMS 0.000004676 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 -0.927015 0.693744 1.427778 2 6 0 -1.372802 1.353305 0.272293 3 6 0 -1.372972 -1.353307 0.272122 4 6 0 -0.927106 -0.693982 1.427695 5 6 0 0.183237 0.710667 -1.025305 6 6 0 0.183218 -0.710639 -1.025309 7 1 0 -1.232341 -2.443010 0.178622 8 1 0 -1.232027 2.443014 0.178994 9 6 0 -2.484371 -0.761431 -0.527310 10 1 0 -2.438859 -1.143558 -1.581934 11 1 0 -3.456004 -1.130698 -0.095341 12 6 0 -2.484284 0.761664 -0.527224 13 1 0 -2.438721 1.143903 -1.581806 14 1 0 -3.455872 1.131008 -0.095224 15 6 0 1.383805 1.139623 -0.254918 16 6 0 1.383789 -1.139629 -0.254950 17 8 0 1.867800 2.219315 0.046337 18 8 0 1.867758 -2.219333 0.046298 19 8 0 2.072110 -0.000013 0.205657 20 1 0 -0.209313 1.342748 -1.827654 21 1 0 -0.209293 -1.342711 -1.827704 22 1 0 -0.442414 1.256902 2.239793 23 1 0 -0.442573 -1.257308 2.239633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403172 0.000000 3 C 2.392663 2.706612 0.000000 4 C 1.387727 2.392693 1.403159 0.000000 5 C 2.692687 2.125558 2.892247 3.036957 0.000000 6 C 3.036865 2.892202 2.125577 2.692643 1.421306 7 H 3.390110 3.800067 1.102711 2.170818 3.660462 8 H 2.170815 1.102719 3.800078 3.390130 2.540538 9 C 2.892276 2.519337 1.491516 2.500334 3.087265 10 H 3.836629 3.287699 2.148869 3.397850 3.259352 11 H 3.470485 3.262691 2.126877 2.984239 4.183244 12 C 2.500346 1.491529 2.519340 2.892303 2.714102 13 H 3.397866 2.148887 3.287694 3.836652 2.715152 14 H 2.984267 2.126892 3.262704 3.470523 3.779531 15 C 2.893124 2.814692 3.753970 3.396117 1.489584 16 C 3.395975 3.753863 2.814816 2.893118 2.336314 17 O 3.470841 3.361923 4.828789 4.266960 2.502436 18 O 4.266763 4.828668 3.362042 3.470766 3.545539 19 O 3.312044 3.701800 3.701947 3.312140 2.363932 20 H 3.396194 2.400748 3.609968 3.906506 1.094251 21 H 3.906461 3.610019 2.400735 3.396134 2.239261 22 H 1.100615 2.178525 3.398655 2.168036 3.369076 23 H 2.168040 3.398684 2.178521 1.100614 3.863209 6 7 8 9 10 6 C 0.000000 7 H 2.540545 0.000000 8 H 3.660436 4.886025 0.000000 9 C 2.714151 2.212155 3.512221 0.000000 10 H 2.715242 2.498764 4.173825 1.122642 0.000000 11 H 3.779580 2.596516 4.218145 1.125622 1.801307 12 C 3.087285 3.512196 2.212200 1.523095 2.178153 13 H 3.259383 4.173776 2.498843 2.178151 2.287461 14 H 4.183264 4.218138 2.596545 2.170676 2.901426 15 C 2.336318 4.457291 2.954604 4.318679 4.646144 16 C 1.489582 2.954814 4.457143 3.896136 4.046423 17 O 3.545542 5.600504 3.110718 5.306157 5.701534 18 O 2.502434 3.110974 5.600335 4.625531 4.728148 19 O 2.363933 4.109546 4.109308 4.677448 4.985180 20 H 2.239248 4.404962 2.506624 3.360707 3.348577 21 H 1.094266 2.506517 4.405058 2.684193 2.251895 22 H 3.863098 4.308336 2.505443 3.987495 4.934937 23 H 3.369022 2.505472 4.308347 3.474307 4.313059 11 12 13 14 15 11 H 0.000000 12 C 2.170668 0.000000 13 H 2.901422 1.122642 0.000000 14 H 2.261705 1.125621 1.801302 0.000000 15 C 5.348231 3.896038 4.046277 4.842319 0.000000 16 C 4.842432 4.318684 4.646143 5.348235 2.279252 17 O 6.291704 4.625403 4.727947 5.435618 1.220958 18 O 5.435773 5.306179 5.701565 6.291728 3.406982 19 O 5.650584 4.677392 4.985094 5.650516 1.408781 20 H 4.433942 2.684076 2.251719 3.685959 2.247839 21 H 3.686076 3.360837 3.348741 4.434078 3.342694 22 H 4.498356 3.474317 4.313076 3.814326 3.093932 23 H 3.814302 3.987522 4.934959 4.498397 3.911998 16 17 18 19 20 16 C 0.000000 17 O 3.406984 0.000000 18 O 1.220958 4.438647 0.000000 19 O 1.408783 2.234399 2.234398 0.000000 20 H 3.342688 2.931657 4.529276 3.338001 0.000000 21 H 2.247822 4.529280 2.931636 3.337993 2.685459 22 H 3.911792 3.327848 4.715138 3.469925 4.075025 23 H 3.093928 4.715430 3.327738 3.470085 4.832962 21 22 23 21 H 0.000000 22 H 4.832894 0.000000 23 H 4.074916 2.514210 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2598879 0.8602033 0.6520420 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8206907837 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523852934326E-01 A.U. after 14 cycles Convg = 0.3792D-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 0.000796929 -0.002693053 0.002114172 2 6 0.007505744 -0.002182981 -0.008294933 3 6 0.007508811 0.002175609 -0.008300803 4 6 0.000802063 0.002702924 0.002118877 5 6 -0.007539097 0.004711016 0.006900397 6 6 -0.007539927 -0.004718878 0.006880603 7 1 0.000084235 0.000092724 -0.000011208 8 1 0.000081280 -0.000098902 -0.000013900 9 6 -0.000410173 -0.000064789 0.000063537 10 1 -0.000191536 0.000036961 -0.000016409 11 1 0.000120876 -0.000053814 0.000182431 12 6 -0.000403099 0.000070441 0.000069925 13 1 -0.000191351 -0.000036195 -0.000015776 14 1 0.000121277 0.000052915 0.000183061 15 6 -0.000495586 0.000067100 -0.000095907 16 6 -0.000498305 -0.000066737 -0.000087270 17 8 0.000158139 -0.000267493 -0.000146702 18 8 0.000159667 0.000267026 -0.000148222 19 8 -0.000614467 -0.000000732 -0.001080718 20 1 0.000911492 -0.000587198 -0.000374977 21 1 0.000912081 0.000593851 -0.000368425 22 1 -0.000639503 0.000102771 0.000220902 23 1 -0.000639550 -0.000102568 0.000221345 ------------------------------------------------------------------- Cartesian Forces: Max 0.008300803 RMS 0.002808542 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 = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 0.25886 # 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 -0.925789 0.689183 1.431036 2 6 0 -1.360359 1.349576 0.258784 3 6 0 -1.360524 -1.349586 0.258611 4 6 0 -0.925875 -0.689411 1.430952 5 6 0 0.171071 0.717703 -1.013439 6 6 0 0.171056 -0.717677 -1.013461 7 1 0 -1.230792 -2.442068 0.178297 8 1 0 -1.230500 2.442056 0.178638 9 6 0 -2.485065 -0.761504 -0.527218 10 1 0 -2.442674 -1.142784 -1.582505 11 1 0 -3.453941 -1.131942 -0.091610 12 6 0 -2.484974 0.761739 -0.527124 13 1 0 -2.442535 1.143144 -1.582365 14 1 0 -3.453807 1.132243 -0.091478 15 6 0 1.382904 1.139614 -0.255181 16 6 0 1.382882 -1.139620 -0.255205 17 8 0 1.868045 2.219063 0.046197 18 8 0 1.868005 -2.219082 0.046157 19 8 0 2.071357 -0.000014 0.204342 20 1 0 -0.193979 1.335678 -1.840513 21 1 0 -0.193980 -1.335621 -1.840564 22 1 0 -0.454425 1.259784 2.245318 23 1 0 -0.454585 -1.260177 2.245160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413912 0.000000 3 C 2.391685 2.699162 0.000000 4 C 1.378594 2.391699 1.413908 0.000000 5 C 2.679436 2.088802 2.870118 3.026270 0.000000 6 C 3.026200 2.870082 2.088830 2.679405 1.435380 7 H 3.386313 3.794711 1.103085 2.175759 3.656447 8 H 2.175756 1.103086 3.794713 3.386321 2.521675 9 C 2.893198 2.517821 1.492635 2.504137 3.078884 10 H 3.839072 3.282317 2.145582 3.403990 3.258360 11 H 3.467925 3.265547 2.133640 2.984149 4.172730 12 C 2.504140 1.492636 2.517829 2.893215 2.700559 13 H 3.403995 2.145588 3.282322 3.839087 2.708434 14 H 2.984163 2.133645 3.265559 3.467947 3.763191 15 C 2.894180 2.798881 3.739852 3.393941 1.490470 16 C 3.393801 3.739739 2.798994 2.894161 2.343726 17 O 3.473301 3.350193 4.817056 4.264124 2.501326 18 O 4.263939 4.816934 3.350307 3.473228 3.553453 19 O 3.310990 3.687958 3.688102 3.311078 2.368373 20 H 3.414167 2.401600 3.602470 3.916522 1.095083 21 H 3.916471 3.602497 2.401573 3.414099 2.243555 22 H 1.100375 2.185200 3.402475 2.164444 3.362231 23 H 2.164448 3.402489 2.185200 1.100375 3.862891 6 7 8 9 10 6 C 0.000000 7 H 2.521704 0.000000 8 H 3.656415 4.884124 0.000000 9 C 2.700617 2.212521 3.512116 0.000000 10 H 2.708525 2.501443 4.173974 1.122855 0.000000 11 H 3.763247 2.594547 4.217841 1.125033 1.801540 12 C 3.078911 3.512118 2.212525 1.523243 2.177803 13 H 3.258399 4.173966 2.501466 2.177803 2.285928 14 H 4.172756 4.217852 2.594545 2.171315 2.901948 15 C 2.343735 4.455081 2.952022 4.318499 4.648244 16 C 1.490473 2.952217 4.454928 3.895892 4.049273 17 O 3.553461 5.598784 3.109381 5.306802 5.704120 18 O 2.501328 3.109618 5.598615 4.626284 4.732114 19 O 2.368381 4.107127 4.106900 4.677182 4.987506 20 H 2.243554 4.407033 2.524960 3.372239 3.356482 21 H 1.095083 2.524876 4.407084 2.702510 2.271652 22 H 3.862800 4.310340 2.504242 3.986986 4.937377 23 H 3.362194 2.504254 4.310347 3.472406 4.314777 11 12 13 14 15 11 H 0.000000 12 C 2.171313 0.000000 13 H 2.901949 1.122855 0.000000 14 H 2.264185 1.125033 1.801537 0.000000 15 C 5.346194 3.895796 4.049125 4.839486 0.000000 16 C 4.839595 4.318497 4.648244 5.346188 2.279234 17 O 6.290609 4.626150 4.731904 5.433438 1.221229 18 O 5.433595 5.306823 5.704156 6.290628 3.406899 19 O 5.647811 4.677121 4.987419 5.647739 1.408503 20 H 4.446928 2.702417 2.271500 3.704996 2.244611 21 H 3.705087 3.372343 3.356626 4.447036 3.335684 22 H 4.492069 3.472408 4.314782 3.804363 3.105273 23 H 3.804350 3.987003 4.937393 4.492092 3.922635 16 17 18 19 20 16 C 0.000000 17 O 3.406901 0.000000 18 O 1.221229 4.438144 0.000000 19 O 1.408504 2.233975 2.233973 0.000000 20 H 3.335685 2.931210 4.521904 3.331254 0.000000 21 H 2.244610 4.521902 2.931211 3.331252 2.671299 22 H 3.922429 3.339194 4.725727 3.483138 4.094828 23 H 3.105260 4.726009 3.339092 3.483293 4.847588 21 22 23 21 H 0.000000 22 H 4.847514 0.000000 23 H 4.094722 2.519961 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617335 0.8621877 0.6530515 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9998665027 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.551010378815E-01 A.U. after 14 cycles Convg = 0.3548D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=3.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.70D-03 Max=6.86D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.65D-03 Max=2.86D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.05D-04 Max=5.42D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.60D-05 Max=5.72D-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=4.12D-08 Max=4.13D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.05D-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 0.001432241 -0.004611540 0.003676288 2 6 0.015497472 -0.004701049 -0.016346237 3 6 0.015499160 0.004700685 -0.016345082 4 6 0.001433728 0.004614135 0.003676156 5 6 -0.015156690 0.008514173 0.014278707 6 6 -0.015155665 -0.008514422 0.014273275 7 1 0.000163039 0.000181374 -0.000039388 8 1 0.000162593 -0.000181314 -0.000039751 9 6 -0.000770341 -0.000096256 0.000086085 10 1 -0.000416323 0.000084593 -0.000052545 11 1 0.000250672 -0.000134028 0.000405390 12 6 -0.000771296 0.000095589 0.000088139 13 1 -0.000416531 -0.000084289 -0.000052301 14 1 0.000250643 0.000133673 0.000405801 15 6 -0.001109246 0.000092399 -0.000127320 16 6 -0.001111575 -0.000093318 -0.000125871 17 8 0.000387325 -0.000517678 -0.000292959 18 8 0.000387568 0.000517325 -0.000293236 19 8 -0.001242352 -0.000000705 -0.002277669 20 1 0.001646567 -0.000964987 -0.000958349 21 1 0.001646557 0.000965161 -0.000959117 22 1 -0.001303804 0.000267250 0.000510024 23 1 -0.001303742 -0.000266772 0.000509959 ------------------------------------------------------------------- Cartesian Forces: Max 0.016346237 RMS 0.005608354 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 = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 0.51763 # 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 -0.924641 0.685359 1.433947 2 6 0 -1.347593 1.345680 0.245359 3 6 0 -1.347757 -1.345690 0.245187 4 6 0 -0.924726 -0.685585 1.433863 5 6 0 0.158697 0.724446 -1.001505 6 6 0 0.158682 -0.724420 -1.001531 7 1 0 -1.229194 -2.440778 0.177777 8 1 0 -1.228906 2.440766 0.178116 9 6 0 -2.485645 -0.761567 -0.527145 10 1 0 -2.446806 -1.141972 -1.583072 11 1 0 -3.451461 -1.133339 -0.087470 12 6 0 -2.485555 0.761802 -0.527051 13 1 0 -2.446669 1.142334 -1.582931 14 1 0 -3.451328 1.133637 -0.087335 15 6 0 1.381936 1.139636 -0.255236 16 6 0 1.381912 -1.139643 -0.255258 17 8 0 1.868303 2.218759 0.046011 18 8 0 1.868263 -2.218779 0.045971 19 8 0 2.070602 -0.000014 0.202904 20 1 0 -0.179264 1.327966 -1.851825 21 1 0 -0.179263 -1.327907 -1.851881 22 1 0 -0.467086 1.262822 2.250823 23 1 0 -0.467244 -1.263211 2.250664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423957 0.000000 3 C 2.391095 2.691370 0.000000 4 C 1.370944 2.391107 1.423953 0.000000 5 C 2.665816 2.051710 2.847649 3.015462 0.000000 6 C 3.015397 2.847616 2.051741 2.665788 1.448865 7 H 3.382816 3.788911 1.103548 2.179714 3.651792 8 H 2.179711 1.103549 3.788914 3.382823 2.502539 9 C 2.894168 2.516429 1.494151 2.507547 3.070146 10 H 3.841683 3.277170 2.142882 3.409826 3.257358 11 H 3.465140 3.268420 2.140403 2.983174 4.161739 12 C 2.507550 1.494151 2.516437 2.894183 2.686740 13 H 3.409831 2.142886 3.277177 3.841698 2.701966 14 H 2.983186 2.140408 3.268431 3.465159 3.746388 15 C 2.894824 2.782693 3.725385 3.391928 1.491849 16 C 3.391790 3.725272 2.782804 2.894802 2.351163 17 O 3.475374 3.338263 4.804999 4.261733 2.500603 18 O 4.261550 4.804878 3.338376 3.475301 3.561234 19 O 3.310088 3.673792 3.673936 3.310175 2.372935 20 H 3.429990 2.400727 3.593227 3.925029 1.096129 21 H 3.924983 3.593255 2.400706 3.429928 2.247111 22 H 1.100049 2.191813 3.406243 2.161747 3.355457 23 H 2.161750 3.406255 2.191813 1.100048 3.862536 6 7 8 9 10 6 C 0.000000 7 H 2.502569 0.000000 8 H 3.651762 4.881544 0.000000 9 C 2.686799 2.212540 3.511655 0.000000 10 H 2.702057 2.504010 4.173856 1.123031 0.000000 11 H 3.746446 2.591954 4.217169 1.124424 1.801731 12 C 3.070175 3.511658 2.212543 1.523369 2.177393 13 H 3.257400 4.173851 2.504028 2.177393 2.284306 14 H 4.161767 4.217180 2.591951 2.172043 2.902532 15 C 2.351172 4.452512 2.949106 4.318182 4.650608 16 C 1.491853 2.949296 4.452360 3.895493 4.052429 17 O 3.561243 5.596708 3.107965 5.307327 5.706891 18 O 2.500607 3.108198 5.596541 4.626926 4.736361 19 O 2.372944 4.104462 4.104238 4.676785 4.990065 20 H 2.247109 4.407388 2.541797 3.382354 3.363714 21 H 1.096129 2.541722 4.407440 2.719387 2.290978 22 H 3.862450 4.312190 2.502805 3.986206 4.939745 23 H 3.355421 2.502816 4.312196 3.470132 4.316353 11 12 13 14 15 11 H 0.000000 12 C 2.172041 0.000000 13 H 2.902533 1.123031 0.000000 14 H 2.266975 1.124424 1.801727 0.000000 15 C 5.343809 3.895398 4.052284 4.836183 0.000000 16 C 4.836289 4.318179 4.650610 5.343801 2.279279 17 O 6.289219 4.626792 4.736152 5.430815 1.221397 18 O 5.430972 5.307348 5.706929 6.289237 3.406786 19 O 5.644637 4.676725 4.989980 5.644564 1.408174 20 H 4.458503 2.719292 2.290828 3.722579 2.240962 21 H 3.722672 3.382461 3.363860 4.458613 3.327971 22 H 4.485053 3.470133 4.316357 3.793333 3.116791 23 H 3.793322 3.986221 4.939759 4.485073 3.933532 16 17 18 19 20 16 C 0.000000 17 O 3.406788 0.000000 18 O 1.221396 4.437538 0.000000 19 O 1.408176 2.233494 2.233492 0.000000 20 H 3.327972 2.930500 4.513690 3.323754 0.000000 21 H 2.240963 4.513687 2.930505 3.323752 2.655873 22 H 3.933329 3.350978 4.736746 3.496939 4.113248 23 H 3.116777 4.737024 3.350877 3.497092 4.860818 21 22 23 21 H 0.000000 22 H 4.860751 0.000000 23 H 4.113149 2.526034 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636820 0.8642469 0.6540825 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1969803502 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.594757496669E-01 A.U. after 13 cycles Convg = 0.7153D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.41D-01 Max=3.53D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.63D-02 Max=2.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.61D-03 Max=5.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.40D-03 Max=1.80D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.11D-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=7.90D-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 0.001860156 -0.005474745 0.004525270 2 6 0.022455803 -0.006992256 -0.022927176 3 6 0.022457778 0.006992855 -0.022924871 4 6 0.001861320 0.005476651 0.004525570 5 6 -0.021657372 0.011254821 0.020504234 6 6 -0.021656770 -0.011254965 0.020498471 7 1 0.000247341 0.000267951 -0.000095059 8 1 0.000246934 -0.000267943 -0.000095251 9 6 -0.000861000 -0.000105244 0.000078613 10 1 -0.000636010 0.000123437 -0.000079543 11 1 0.000410919 -0.000215351 0.000638027 12 6 -0.000862506 0.000104366 0.000080289 13 1 -0.000636317 -0.000123204 -0.000079352 14 1 0.000410845 0.000214930 0.000638424 15 6 -0.001773324 0.000107093 0.000136923 16 6 -0.001775586 -0.000108081 0.000137693 17 8 0.000605006 -0.000794725 -0.000504938 18 8 0.000604960 0.000794358 -0.000505106 19 8 -0.001756513 -0.000000781 -0.003505715 20 1 0.002138963 -0.001316417 -0.001266195 21 1 0.002139316 0.001316779 -0.001266682 22 1 -0.001912006 0.000422249 0.000743212 23 1 -0.001911938 -0.000421776 0.000743161 ------------------------------------------------------------------- Cartesian Forces: Max 0.022927176 RMS 0.007940187 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.77641 # 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 -0.923607 0.682292 1.436402 2 6 0 -1.334456 1.341547 0.232073 3 6 0 -1.334619 -1.341556 0.231902 4 6 0 -0.923691 -0.682517 1.436318 5 6 0 0.146124 0.730727 -0.989434 6 6 0 0.146110 -0.730701 -0.989463 7 1 0 -1.227330 -2.439098 0.176891 8 1 0 -1.227045 2.439086 0.177229 9 6 0 -2.486052 -0.761615 -0.527110 10 1 0 -2.451344 -1.141150 -1.583641 11 1 0 -3.448431 -1.134914 -0.082788 12 6 0 -2.485963 0.761850 -0.527015 13 1 0 -2.451210 1.141513 -1.583498 14 1 0 -3.448298 1.135209 -0.082650 15 6 0 1.380825 1.139677 -0.255051 16 6 0 1.380800 -1.139685 -0.255073 17 8 0 1.868579 2.218402 0.045766 18 8 0 1.868538 -2.218421 0.045726 19 8 0 2.069839 -0.000014 0.201308 20 1 0 -0.165611 1.319769 -1.861266 21 1 0 -0.165608 -1.319707 -1.861325 22 1 0 -0.480375 1.266018 2.256216 23 1 0 -0.480533 -1.266404 2.256057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433117 0.000000 3 C 2.390755 2.683103 0.000000 4 C 1.364809 2.390767 1.433113 0.000000 5 C 2.651670 2.014274 2.824645 3.004337 0.000000 6 C 3.004274 2.824613 2.014307 2.651643 1.461428 7 H 3.379599 3.782565 1.104144 2.182643 3.646160 8 H 2.182640 1.104145 3.782568 3.379605 2.482979 9 C 2.895079 2.515119 1.496072 2.510434 3.060912 10 H 3.844422 3.272314 2.140896 3.415292 3.256355 11 H 3.461923 3.271221 2.147076 2.981049 4.150114 12 C 2.510437 1.496072 2.515128 2.895093 2.672580 13 H 3.415297 2.140899 3.272322 3.844436 2.695886 14 H 2.981060 2.147080 3.271231 3.461940 3.729039 15 C 2.894930 2.766006 3.710429 3.389973 1.493668 16 C 3.389835 3.710315 2.766116 2.894908 2.358421 17 O 3.477040 3.326111 4.792538 4.259782 2.500333 18 O 4.259600 4.792418 3.326224 3.476966 3.568717 19 O 3.309338 3.659229 3.659372 3.309424 2.377505 20 H 3.443189 2.397653 3.581981 3.931653 1.097379 21 H 3.931612 3.582010 2.397638 3.443132 2.249811 22 H 1.099675 2.198252 3.409842 2.159988 3.348624 23 H 2.159992 3.409854 2.198252 1.099675 3.861922 6 7 8 9 10 6 C 0.000000 7 H 2.483010 0.000000 8 H 3.646131 4.878184 0.000000 9 C 2.672640 2.212227 3.510795 0.000000 10 H 2.695975 2.506462 4.173447 1.123169 0.000000 11 H 3.729098 2.588748 4.216116 1.123809 1.801883 12 C 3.060943 3.510798 2.212229 1.523465 2.176939 13 H 3.256399 4.173443 2.506479 2.176939 2.282663 14 H 4.150144 4.216127 2.588744 2.172879 2.903222 15 C 2.358432 4.449346 2.945558 4.317600 4.653262 16 C 1.493672 2.945744 4.449195 3.894803 4.055912 17 O 3.568727 5.594117 3.106263 5.307684 5.709929 18 O 2.500337 3.106494 5.593952 4.627406 4.740964 19 O 2.377514 4.101348 4.101126 4.676193 4.992928 20 H 2.249809 4.405725 2.556360 3.390661 3.370129 21 H 1.097379 2.556290 4.405778 2.734238 2.309455 22 H 3.861839 4.313863 2.501158 3.985090 4.942032 23 H 3.348591 2.501169 4.313868 3.467411 4.317762 11 12 13 14 15 11 H 0.000000 12 C 2.172876 0.000000 13 H 2.903222 1.123169 0.000000 14 H 2.270122 1.123808 1.801879 0.000000 15 C 5.340894 3.894711 4.055770 4.832201 0.000000 16 C 4.832305 4.317597 4.653265 5.340886 2.279362 17 O 6.287435 4.627274 4.740756 5.427612 1.221491 18 O 5.427768 5.307705 5.709970 6.287453 3.406634 19 O 5.640923 4.676134 4.992845 5.640851 1.407800 20 H 4.468261 2.734142 2.309305 3.738124 2.236924 21 H 3.738218 3.390769 3.370277 4.468372 3.319660 22 H 4.477138 3.467412 4.317765 3.781001 3.128336 23 H 3.780992 3.985104 4.942046 4.477156 3.944559 16 17 18 19 20 16 C 0.000000 17 O 3.406638 0.000000 18 O 1.221491 4.436823 0.000000 19 O 1.407802 2.232951 2.232948 0.000000 20 H 3.319662 2.929547 4.504794 3.315612 0.000000 21 H 2.236925 4.504790 2.929553 3.315610 2.639476 22 H 3.944357 3.363139 4.748155 3.511279 4.129846 23 H 3.128321 4.748430 3.363040 3.511430 4.872352 21 22 23 21 H 0.000000 22 H 4.872289 0.000000 23 H 4.129753 2.532422 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2658130 0.8664246 0.6551567 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4203175220 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.651586074350E-01 A.U. after 13 cycles Convg = 0.6797D-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=9.72D-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=6.71D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.06D-07 Max=7.17D-06 LinEq1: Iter= 8 NonCon= 34 RMS=1.02D-07 Max=6.67D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.33D-08 Max=1.04D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.92D-09 Max=1.58D-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 0.002039526 -0.005394580 0.004590292 2 6 0.028124465 -0.009006951 -0.027737803 3 6 0.028126682 0.009007722 -0.027734718 4 6 0.002040479 0.005396287 0.004591031 5 6 -0.026750807 0.012736117 0.025415127 6 6 -0.026750349 -0.012736054 0.025409046 7 1 0.000359970 0.000374681 -0.000193353 8 1 0.000359544 -0.000374664 -0.000193501 9 6 -0.000641965 -0.000093774 0.000020638 10 1 -0.000846072 0.000146351 -0.000096299 11 1 0.000600382 -0.000292997 0.000879591 12 6 -0.000643756 0.000092819 0.000022126 13 1 -0.000846438 -0.000146138 -0.000096140 14 1 0.000600292 0.000292504 0.000879988 15 6 -0.002533703 0.000124489 0.000669986 16 6 -0.002535981 -0.000125516 0.000670445 17 8 0.000794865 -0.001095638 -0.000784708 18 8 0.000794599 0.001095266 -0.000784836 19 8 -0.002157731 -0.000000829 -0.004731026 20 1 0.002357764 -0.001611088 -0.001290572 21 1 0.002358244 0.001611492 -0.001291096 22 1 -0.002425030 0.000550396 0.000892910 23 1 -0.002424981 -0.000549894 0.000892871 ------------------------------------------------------------------- Cartesian Forces: Max 0.028126682 RMS 0.009723360 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.03520 # 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 -0.922695 0.679892 1.438372 2 6 0 -1.320981 1.337177 0.218953 3 6 0 -1.321143 -1.337186 0.218784 4 6 0 -0.922779 -0.680116 1.438289 5 6 0 0.133407 0.736507 -0.977218 6 6 0 0.133392 -0.736482 -0.977250 7 1 0 -1.225069 -2.437019 0.175528 8 1 0 -1.224785 2.437007 0.175865 9 6 0 -2.486244 -0.761648 -0.527117 10 1 0 -2.456299 -1.140368 -1.584191 11 1 0 -3.444784 -1.136649 -0.077505 12 6 0 -2.486155 0.761882 -0.527021 13 1 0 -2.456166 1.140732 -1.584047 14 1 0 -3.444652 1.136942 -0.077366 15 6 0 1.379522 1.139727 -0.254609 16 6 0 1.379496 -1.139735 -0.254632 17 8 0 1.868870 2.217991 0.045454 18 8 0 1.868829 -2.218011 0.045414 19 8 0 2.069070 -0.000015 0.199541 20 1 0 -0.153344 1.311255 -1.868698 21 1 0 -0.153338 -1.311191 -1.868760 22 1 0 -0.494184 1.269334 2.261378 23 1 0 -0.494342 -1.269718 2.261219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441402 0.000000 3 C 2.390556 2.674362 0.000000 4 C 1.360008 2.390568 1.441398 0.000000 5 C 2.636974 1.976581 2.801132 2.992829 0.000000 6 C 2.992768 2.801100 1.976617 2.636949 1.472989 7 H 3.376587 3.775664 1.104869 2.184640 3.639443 8 H 2.184637 1.104870 3.775667 3.376593 2.462922 9 C 2.895837 2.513866 1.498356 2.512746 3.051169 10 H 3.847229 3.267797 2.139634 3.420365 3.255403 11 H 3.458127 3.273873 2.153568 2.977678 4.137832 12 C 2.512748 1.498356 2.513875 2.895850 2.658087 13 H 3.420369 2.139636 3.267806 3.847243 2.690265 14 H 2.977688 2.153573 3.273882 3.458143 3.711144 15 C 2.894450 2.748812 3.694969 3.387968 1.495845 16 C 3.387829 3.694855 2.748920 2.894426 2.365408 17 O 3.478334 3.313773 4.779698 4.258206 2.500497 18 O 4.258025 4.779578 3.313885 3.478261 3.575842 19 O 3.308720 3.644298 3.644440 3.308805 2.382020 20 H 3.453582 2.392140 3.568693 3.936210 1.098770 21 H 3.936171 3.568723 2.392129 3.453529 2.251696 22 H 1.099274 2.204473 3.413210 2.159057 3.341599 23 H 2.159060 3.413222 2.204471 1.099274 3.860892 6 7 8 9 10 6 C 0.000000 7 H 2.462953 0.000000 8 H 3.639416 4.874026 0.000000 9 C 2.658147 2.211592 3.509538 0.000000 10 H 2.690353 2.508753 4.172773 1.123267 0.000000 11 H 3.711202 2.584981 4.214690 1.123199 1.802004 12 C 3.051201 3.509542 2.211594 1.523531 2.176477 13 H 3.255449 4.172770 2.508768 2.176478 2.281100 14 H 4.137863 4.214701 2.584977 2.173814 2.904049 15 C 2.365419 4.445450 2.941201 4.316670 4.656194 16 C 1.495850 2.941384 4.445301 3.893731 4.059686 17 O 3.575852 5.590930 3.104139 5.307834 5.713265 18 O 2.500502 3.104368 5.590766 4.627682 4.745910 19 O 2.382031 4.097672 4.097453 4.675361 4.996105 20 H 2.251693 4.401932 2.568178 3.396938 3.375648 21 H 1.098770 2.568113 4.401985 2.746716 2.326755 22 H 3.860811 4.315324 2.499321 3.983579 4.944184 23 H 3.341567 2.499333 4.315329 3.464192 4.318933 11 12 13 14 15 11 H 0.000000 12 C 2.173812 0.000000 13 H 2.904049 1.123268 0.000000 14 H 2.273591 1.123199 1.802001 0.000000 15 C 5.337339 3.893641 4.059546 4.827430 0.000000 16 C 4.827532 4.316666 4.656199 5.337330 2.279463 17 O 6.285193 4.627551 4.745704 5.423769 1.221537 18 O 5.423923 5.307856 5.713307 6.285210 3.406441 19 O 5.636602 4.675303 4.996024 5.636531 1.407388 20 H 4.475956 2.746619 2.326606 3.751262 2.232573 21 H 3.751356 3.397047 3.375797 4.476069 3.310913 22 H 4.468241 3.464192 4.318936 3.767295 3.139708 23 H 3.767287 3.983592 4.944198 4.468256 3.955526 16 17 18 19 20 16 C 0.000000 17 O 3.406445 0.000000 18 O 1.221537 4.436002 0.000000 19 O 1.407391 2.232347 2.232343 0.000000 20 H 3.310915 2.928395 4.495411 3.306987 0.000000 21 H 2.232574 4.495405 2.928403 3.306985 2.622445 22 H 3.955326 3.375544 4.759822 3.526002 4.144328 23 H 3.139693 4.760095 3.375446 3.526151 4.881999 21 22 23 21 H 0.000000 22 H 4.881939 0.000000 23 H 4.144241 2.539052 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2681585 0.8687392 0.6562837 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6735423848 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.718253110191E-01 A.U. after 13 cycles Convg = 0.3916D-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=3.74D-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=1.92D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.58D-08 Max=2.18D-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 95.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002033086 -0.004816216 0.004097686 2 6 0.032672798 -0.010758359 -0.031145792 3 6 0.032675271 0.010759110 -0.031142071 4 6 0.002033822 0.004817897 0.004098716 5 6 -0.030637847 0.013287314 0.029275760 6 6 -0.030637461 -0.013287064 0.029269342 7 1 0.000498017 0.000490202 -0.000323377 8 1 0.000497571 -0.000490183 -0.000323518 9 6 -0.000175583 -0.000069743 -0.000070363 10 1 -0.001040573 0.000152388 -0.000102567 11 1 0.000807412 -0.000361844 0.001120841 12 6 -0.000177585 0.000068704 -0.000069009 13 1 -0.001040980 -0.000152183 -0.000102429 14 1 0.000807316 0.000361285 0.001121242 15 6 -0.003382052 0.000135499 0.001373955 16 6 -0.003384372 -0.000136549 0.001374200 17 8 0.000949634 -0.001399756 -0.001112204 18 8 0.000949180 0.001399375 -0.001112303 19 8 -0.002474079 -0.000000871 -0.005919391 20 1 0.002354785 -0.001834122 -0.001119994 21 1 0.002355330 0.001834576 -0.001120530 22 1 -0.002841858 0.000650357 0.000965912 23 1 -0.002841833 -0.000649817 0.000965895 ------------------------------------------------------------------- Cartesian Forces: Max 0.032675271 RMS 0.011074107 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.29398 # 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 -0.921905 0.678036 1.439867 2 6 0 -1.307227 1.332592 0.206011 3 6 0 -1.307387 -1.332601 0.205844 4 6 0 -0.921989 -0.678260 1.439784 5 6 0 0.120604 0.741802 -0.964864 6 6 0 0.120589 -0.741776 -0.964898 7 1 0 -1.222342 -2.434568 0.173646 8 1 0 -1.222061 2.434557 0.173982 9 6 0 -2.486193 -0.761668 -0.527163 10 1 0 -2.461639 -1.139670 -1.584696 11 1 0 -3.440504 -1.138513 -0.071624 12 6 0 -2.486106 0.761901 -0.527067 13 1 0 -2.461508 1.140035 -1.584552 14 1 0 -3.440372 1.138802 -0.071482 15 6 0 1.378002 1.139779 -0.253910 16 6 0 1.377975 -1.139787 -0.253932 17 8 0 1.869172 2.217530 0.045070 18 8 0 1.869131 -2.217550 0.045030 19 8 0 2.068292 -0.000015 0.197605 20 1 0 -0.142652 1.302593 -1.874136 21 1 0 -0.142644 -1.302527 -1.874201 22 1 0 -0.508391 1.272726 2.266206 23 1 0 -0.508549 -1.273107 2.266047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448902 0.000000 3 C 2.390412 2.665193 0.000000 4 C 1.356295 2.390424 1.448897 0.000000 5 C 2.621759 1.938732 2.777204 2.980924 0.000000 6 C 2.980865 2.777173 1.938770 2.621736 1.483578 7 H 3.373705 3.768255 1.105713 2.185849 3.631671 8 H 2.185846 1.105715 3.768258 3.373710 2.442364 9 C 2.896369 2.512654 1.500949 2.514473 3.040953 10 H 3.850041 3.263645 2.139054 3.425041 3.254551 11 H 3.453664 3.276326 2.159825 2.973063 4.124918 12 C 2.514476 1.500949 2.512663 2.896382 2.643294 13 H 3.425045 2.139056 3.263655 3.850055 2.685127 14 H 2.973072 2.159830 3.276334 3.453678 3.692735 15 C 2.893382 2.731146 3.679042 3.385826 1.498296 16 C 3.385688 3.678928 2.731253 2.893357 2.372084 17 O 3.479312 3.301291 4.766530 4.256924 2.501046 18 O 4.256744 4.766410 3.301403 3.479239 3.582596 19 O 3.308208 3.629055 3.629196 3.308293 2.386444 20 H 3.461202 2.384145 3.553473 3.938681 1.100257 21 H 3.938645 3.553503 2.384139 3.461154 2.252881 22 H 1.098857 2.210459 3.416316 2.158791 3.334266 23 H 2.158794 3.416328 2.210457 1.098857 3.859336 6 7 8 9 10 6 C 0.000000 7 H 2.442395 0.000000 8 H 3.631645 4.869125 0.000000 9 C 2.643355 2.210668 3.507918 0.000000 10 H 2.685213 2.510854 4.171882 1.123327 0.000000 11 H 3.692794 2.580728 4.212913 1.122603 1.802101 12 C 3.040987 3.507922 2.210668 1.523569 2.176040 13 H 3.254599 4.171880 2.510868 2.176041 2.279705 14 H 4.124950 4.212923 2.580724 2.174831 2.905026 15 C 2.372096 4.440782 2.935961 4.315341 4.659369 16 C 1.498300 2.936142 4.440634 3.892226 4.063688 17 O 3.582606 5.587129 3.101522 5.307756 5.716892 18 O 2.501052 3.101749 5.586966 4.627726 4.751147 19 O 2.386455 4.093397 4.093179 4.674264 4.999568 20 H 2.252877 4.396080 2.577063 3.401131 3.380254 21 H 1.100256 2.577003 4.396133 2.756676 2.342664 22 H 3.859258 4.316545 2.497314 3.981630 4.946138 23 H 3.334237 2.497326 4.316550 3.460444 4.319791 11 12 13 14 15 11 H 0.000000 12 C 2.174828 0.000000 13 H 2.905025 1.123328 0.000000 14 H 2.277315 1.122603 1.802098 0.000000 15 C 5.333089 3.892137 4.063551 4.821826 0.000000 16 C 4.821927 4.315338 4.659374 5.333078 2.279566 17 O 6.282460 4.627595 4.750942 5.419271 1.221551 18 O 5.419424 5.307778 5.716935 6.282475 3.406204 19 O 5.631651 4.674206 4.999489 5.631580 1.406945 20 H 4.481504 2.756577 2.342515 3.761827 2.228010 21 H 3.761923 3.401242 3.380405 4.481618 3.301902 22 H 4.458341 3.460444 4.319793 3.752231 3.150736 23 H 3.752224 3.981642 4.946152 4.458356 3.966267 16 17 18 19 20 16 C 0.000000 17 O 3.406208 0.000000 18 O 1.221550 4.435080 0.000000 19 O 1.406948 2.231686 2.231682 0.000000 20 H 3.301906 2.927098 4.485741 3.298056 0.000000 21 H 2.228012 4.485733 2.927106 3.298053 2.605119 22 H 3.966067 3.388053 4.771609 3.540942 4.156572 23 H 3.150721 4.771880 3.387957 3.541090 4.889706 21 22 23 21 H 0.000000 22 H 4.889649 0.000000 23 H 4.156490 2.545832 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707260 0.8711957 0.6574669 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9576582578 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.792392055045E-01 A.U. after 13 cycles Convg = 0.3035D-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=6.12D-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 94.13 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 0.001913888 -0.004087647 0.003294937 2 6 0.036326223 -0.012258368 -0.033577571 3 6 0.036328998 0.012259034 -0.033573364 4 6 0.001914427 0.004089399 0.003296167 5 6 -0.033593813 0.013297570 0.032363134 6 6 -0.033593503 -0.013297159 0.032356452 7 1 0.000649921 0.000603160 -0.000468526 8 1 0.000649456 -0.000603141 -0.000468677 9 6 0.000458966 -0.000040224 -0.000172736 10 1 -0.001214925 0.000143533 -0.000098945 11 1 0.001020787 -0.000419196 0.001352951 12 6 0.000456795 0.000039077 -0.000171492 13 1 -0.001215365 -0.000143329 -0.000098818 14 1 0.001020688 0.000418575 0.001353359 15 6 -0.004282309 0.000135281 0.002161975 16 6 -0.004284672 -0.000136350 0.002162054 17 8 0.001064760 -0.001692479 -0.001467429 18 8 0.001064128 0.001692094 -0.001467506 19 8 -0.002736256 -0.000000909 -0.007047579 20 1 0.002201406 -0.001989856 -0.000842066 21 1 0.002201974 0.001990352 -0.000842604 22 1 -0.003175789 0.000725988 0.000978138 23 1 -0.003175787 -0.000725405 0.000978146 ------------------------------------------------------------------- Cartesian Forces: Max 0.036328998 RMS 0.012117410 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.55277 # 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 -0.921231 0.676603 1.440920 2 6 0 -1.293254 1.327827 0.193249 3 6 0 -1.293413 -1.327836 0.193084 4 6 0 -0.921314 -0.676826 1.440837 5 6 0 0.107770 0.746658 -0.952388 6 6 0 0.107756 -0.746632 -0.952424 7 1 0 -1.219137 -2.431793 0.171258 8 1 0 -1.218858 2.431781 0.171594 9 6 0 -2.485891 -0.761674 -0.527245 10 1 0 -2.467313 -1.139088 -1.585135 11 1 0 -3.435600 -1.140470 -0.065175 12 6 0 -2.485804 0.761908 -0.527148 13 1 0 -2.467184 1.139455 -1.584990 14 1 0 -3.435468 1.140756 -0.065032 15 6 0 1.376256 1.139826 -0.252963 16 6 0 1.376228 -1.139835 -0.252985 17 8 0 1.869478 2.217023 0.044614 18 8 0 1.869437 -2.217043 0.044573 19 8 0 2.067502 -0.000015 0.195506 20 1 0 -0.133586 1.293919 -1.877720 21 1 0 -0.133574 -1.293851 -1.877787 22 1 0 -0.522888 1.276156 2.270626 23 1 0 -0.523046 -1.276534 2.270467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455739 0.000000 3 C 2.390270 2.655663 0.000000 4 C 1.353429 2.390282 1.455734 0.000000 5 C 2.606084 1.900818 2.752988 2.968644 0.000000 6 C 2.968587 2.752958 1.900858 2.606062 1.493290 7 H 3.370892 3.760415 1.106668 2.186421 3.622957 8 H 2.186418 1.106670 3.760418 3.370897 2.421346 9 C 2.896632 2.511476 1.503800 2.515640 3.030329 10 H 3.852806 3.259868 2.139095 3.429331 3.253838 11 H 3.448496 3.278554 2.165818 2.967267 4.111432 12 C 2.515643 1.503800 2.511485 2.896644 2.628249 13 H 3.429335 2.139096 3.259878 3.852820 2.680460 14 H 2.967275 2.165823 3.278562 3.448509 3.673861 15 C 2.891757 2.713067 3.662710 3.383491 1.500943 16 C 3.383353 3.662597 2.713173 2.891732 2.378446 17 O 3.480032 3.288713 4.753099 4.255857 2.501919 18 O 4.255678 4.752980 3.288824 3.479959 3.589000 19 O 3.307777 3.613564 3.613705 3.307861 2.390759 20 H 3.466242 2.373793 3.536528 3.939185 1.101811 21 H 3.939151 3.536558 2.373792 3.466197 2.253506 22 H 1.098432 2.216219 3.419161 2.159035 3.326547 23 H 2.159038 3.419174 2.216217 1.098432 3.857205 6 7 8 9 10 6 C 0.000000 7 H 2.421379 0.000000 8 H 3.622932 4.863574 0.000000 9 C 2.628309 2.209495 3.505981 0.000000 10 H 2.680546 2.512757 4.170833 1.123351 0.000000 11 H 3.673920 2.576067 4.210817 1.122025 1.802182 12 C 3.030364 3.505986 2.209495 1.523582 2.175653 13 H 3.253887 4.170832 2.512770 2.175653 2.278543 14 H 4.111464 4.210827 2.576062 2.175909 2.906154 15 C 2.378458 4.435368 2.929849 4.313596 4.662741 16 C 1.500948 2.930027 4.435221 3.890268 4.067853 17 O 3.589011 5.582748 3.098397 5.307438 5.720779 18 O 2.501925 3.098622 5.582586 4.627521 4.756609 19 O 2.390771 4.088536 4.088321 4.672888 5.003271 20 H 2.253501 4.388356 2.583067 3.403321 3.383994 21 H 1.101810 2.583011 4.388410 2.764158 2.357103 22 H 3.857128 4.317522 2.495151 3.979223 4.947837 23 H 3.326520 2.495164 4.317525 3.456159 4.320270 11 12 13 14 15 11 H 0.000000 12 C 2.175906 0.000000 13 H 2.906152 1.123352 0.000000 14 H 2.281226 1.122025 1.802179 0.000000 15 C 5.328130 3.890181 4.067718 4.815393 0.000000 16 C 4.815492 4.313593 4.662748 5.328118 2.279661 17 O 6.279224 4.627392 4.756406 5.414132 1.221545 18 O 5.414284 5.307460 5.720825 6.279239 3.405925 19 O 5.626075 4.672831 5.003193 5.626004 1.406479 20 H 4.484960 2.764058 2.356954 3.769845 2.223331 21 H 3.769942 3.403433 3.384146 4.485075 3.292784 22 H 4.447464 3.456158 4.320272 3.735874 3.161303 23 H 3.735868 3.979235 4.947851 4.447477 3.976662 16 17 18 19 20 16 C 0.000000 17 O 3.405930 0.000000 18 O 1.221545 4.434066 0.000000 19 O 1.406483 2.230973 2.230969 0.000000 20 H 3.292789 2.925705 4.475954 3.288970 0.000000 21 H 2.223332 4.475945 2.925715 3.288966 2.587770 22 H 3.976464 3.400555 4.783405 3.555960 4.166611 23 H 3.161288 4.783674 3.400460 3.556107 4.895545 21 22 23 21 H 0.000000 22 H 4.895491 0.000000 23 H 4.166533 2.552690 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2735048 0.8737899 0.6587049 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2717266768 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.872320353818E-01 A.U. after 12 cycles Convg = 0.7273D-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 0.001731218 -0.003384957 0.002354717 2 6 0.039228582 -0.013505048 -0.035303784 3 6 0.039231770 0.013505649 -0.035299286 4 6 0.001731598 0.003386830 0.002356084 5 6 -0.035801413 0.013027383 0.034839471 6 6 -0.035801281 -0.013026860 0.034832662 7 1 0.000804372 0.000706018 -0.000614892 8 1 0.000803889 -0.000705999 -0.000615061 9 6 0.001194168 -0.000009429 -0.000272213 10 1 -0.001366742 0.000122964 -0.000086432 11 1 0.001232421 -0.000464477 0.001569786 12 6 0.001191842 0.000008162 -0.000271056 13 1 -0.001367207 -0.000122761 -0.000086311 14 1 0.001232320 0.000463795 0.001570198 15 6 -0.005193771 0.000124922 0.002973353 16 6 -0.005196174 -0.000126008 0.002973295 17 8 0.001138868 -0.001965844 -0.001834655 18 8 0.001138062 0.001965452 -0.001834714 19 8 -0.002969071 -0.000000946 -0.008102544 20 1 0.001959502 -0.002090414 -0.000519288 21 1 0.001960063 0.002090943 -0.000519818 22 1 -0.003441497 0.000782213 0.000945228 23 1 -0.003441519 -0.000781587 0.000945262 ------------------------------------------------------------------- Cartesian Forces: Max 0.039231770 RMS 0.012926938 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.81156 # 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 -0.920664 0.675489 1.441576 2 6 0 -1.279119 1.322921 0.180662 3 6 0 -1.279277 -1.322929 0.180498 4 6 0 -0.920747 -0.675712 1.441494 5 6 0 0.094953 0.751137 -0.939805 6 6 0 0.094939 -0.751111 -0.939844 7 1 0 -1.215470 -2.428747 0.168404 8 1 0 -1.215193 2.428735 0.168739 9 6 0 -2.485337 -0.761670 -0.527355 10 1 0 -2.473274 -1.138642 -1.585487 11 1 0 -3.430091 -1.142489 -0.058200 12 6 0 -2.485251 0.761903 -0.527257 13 1 0 -2.473148 1.139009 -1.585341 14 1 0 -3.429960 1.142773 -0.058054 15 6 0 1.374287 1.139867 -0.251784 16 6 0 1.374258 -1.139877 -0.251806 17 8 0 1.869782 2.216474 0.044084 18 8 0 1.869740 -2.216493 0.044044 19 8 0 2.066695 -0.000015 0.193252 20 1 0 -0.126081 1.285318 -1.879655 21 1 0 -0.126068 -1.285248 -1.879724 22 1 0 -0.537610 1.279604 2.274598 23 1 0 -0.537769 -1.279980 2.274440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462040 0.000000 3 C 2.390104 2.645850 0.000000 4 C 1.351201 2.390117 1.462034 0.000000 5 C 2.590014 1.862916 2.728615 2.956033 0.000000 6 C 2.955977 2.728585 1.862958 2.589995 1.502248 7 H 3.368109 3.752228 1.107723 2.186493 3.613447 8 H 2.186489 1.107725 3.752230 3.368114 2.399935 9 C 2.896604 2.510333 1.506867 2.516285 3.019371 10 H 3.855487 3.256468 2.139695 3.433257 3.253301 11 H 3.442615 3.280546 2.171528 2.960366 4.097436 12 C 2.516287 1.506866 2.510342 2.896616 2.612999 13 H 3.433261 2.139696 3.256479 3.855501 2.676248 14 H 2.960373 2.171533 3.280553 3.442626 3.654569 15 C 2.889621 2.694639 3.646044 3.380931 1.503721 16 C 3.380793 3.645930 2.694744 2.889595 2.384512 17 O 3.480546 3.276075 4.739468 4.254944 2.503051 18 O 4.254764 4.739349 3.276185 3.480474 3.595088 19 O 3.307405 3.597886 3.598026 3.307489 2.394955 20 H 3.468980 2.361317 3.518103 3.937913 1.103414 21 H 3.937881 3.518133 2.361319 3.468939 2.253700 22 H 1.098004 2.221774 3.421769 2.159657 3.318404 23 H 2.159660 3.421783 2.221772 1.098004 3.854496 6 7 8 9 10 6 C 0.000000 7 H 2.399968 0.000000 8 H 3.613423 4.857482 0.000000 9 C 2.613060 2.208118 3.503783 0.000000 10 H 2.676332 2.514473 4.169683 1.123342 0.000000 11 H 3.654628 2.571061 4.208434 1.121468 1.802254 12 C 3.019407 3.503789 2.208118 1.523573 2.175331 13 H 3.253351 4.169683 2.514486 2.175332 2.277652 14 H 4.097470 4.208444 2.571055 2.177030 2.907430 15 C 2.384524 4.429267 2.922914 4.311435 4.666272 16 C 1.503726 2.923090 4.429120 3.887858 4.072126 17 O 3.595100 5.577841 3.094780 5.306877 5.724897 18 O 2.503058 3.095003 5.577680 4.627062 4.762238 19 O 2.394968 4.083131 4.082918 4.671229 5.007165 20 H 2.253694 4.378994 2.586404 3.403669 3.386951 21 H 1.103413 2.586352 4.379048 2.769330 2.370116 22 H 3.854421 4.318266 2.492843 3.976353 4.949239 23 H 3.318379 2.492856 4.318269 3.451336 4.320323 11 12 13 14 15 11 H 0.000000 12 C 2.177027 0.000000 13 H 2.907428 1.123342 0.000000 14 H 2.285262 1.121467 1.802251 0.000000 15 C 5.322468 3.887772 4.071993 4.808152 0.000000 16 C 4.808249 4.311432 4.666280 5.322456 2.279744 17 O 6.275488 4.626934 4.762037 5.408376 1.221530 18 O 5.408526 5.306899 5.724943 6.275501 3.405605 19 O 5.619887 4.671173 5.007089 5.619816 1.405994 20 H 4.486472 2.769228 2.369968 3.775468 2.218608 21 H 3.775566 3.403783 3.387103 4.486588 3.283662 22 H 4.435643 3.451335 4.320325 3.718289 3.171354 23 H 3.718284 3.976365 4.949253 4.435654 3.986655 16 17 18 19 20 16 C 0.000000 17 O 3.405610 0.000000 18 O 1.221529 4.432967 0.000000 19 O 1.405997 2.230213 2.230208 0.000000 20 H 3.283668 2.924259 4.466162 3.279831 0.000000 21 H 2.218609 4.466151 2.924270 3.279826 2.570566 22 H 3.986458 3.412983 4.795145 3.570971 4.174591 23 H 3.171339 4.795412 3.412891 3.571118 4.899668 21 22 23 21 H 0.000000 22 H 4.899615 0.000000 23 H 4.174519 2.559584 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764745 0.8765130 0.6599944 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6138091730 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.956673770954E-01 A.U. after 12 cycles Convg = 0.6252D-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=3.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.45D-04 Max=7.81D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.68D-05 Max=3.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.66D-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 0.001510838 -0.002770122 0.001380628 2 6 0.041408468 -0.014472297 -0.036425213 3 6 0.041412250 0.014472918 -0.036420684 4 6 0.001511091 0.002772142 0.001382089 5 6 -0.037314229 0.012601979 0.036740230 6 6 -0.037314442 -0.012601438 0.036733517 7 1 0.000952444 0.000793457 -0.000752761 8 1 0.000951939 -0.000793436 -0.000752946 9 6 0.001978371 0.000020644 -0.000360732 10 1 -0.001494924 0.000093786 -0.000066104 11 1 0.001436397 -0.000498036 0.001767311 12 6 0.001975896 -0.000022046 -0.000359649 13 1 -0.001495410 -0.000093584 -0.000065985 14 1 0.001436290 0.000497298 0.001767728 15 6 -0.006079251 0.000107983 0.003768513 16 6 -0.006081713 -0.000109084 0.003768344 17 8 0.001173377 -0.002214960 -0.002201785 18 8 0.001172408 0.002214559 -0.002201831 19 8 -0.003188465 -0.000000984 -0.009076210 20 1 0.001674496 -0.002147841 -0.000191745 21 1 0.001675031 0.002148394 -0.000192258 22 1 -0.003650410 0.000823113 0.000879744 23 1 -0.003650450 -0.000822445 0.000879798 ------------------------------------------------------------------- Cartesian Forces: Max 0.041412250 RMS 0.013522049 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.07036 # 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 -0.920197 0.674615 1.441879 2 6 0 -1.264870 1.317912 0.168243 3 6 0 -1.265027 -1.317920 0.168081 4 6 0 -0.920281 -0.674837 1.441798 5 6 0 0.082194 0.755296 -0.927131 6 6 0 0.082180 -0.755270 -0.927172 7 1 0 -1.211363 -2.425483 0.165126 8 1 0 -1.211088 2.425472 0.165460 9 6 0 -2.484534 -0.761656 -0.527488 10 1 0 -2.479493 -1.138343 -1.585734 11 1 0 -3.423986 -1.144551 -0.050718 12 6 0 -2.484449 0.761889 -0.527390 13 1 0 -2.479368 1.138711 -1.585588 14 1 0 -3.423855 1.144832 -0.050571 15 6 0 1.372097 1.139901 -0.250384 16 6 0 1.372067 -1.139911 -0.250406 17 8 0 1.870079 2.215884 0.043481 18 8 0 1.870038 -2.215904 0.043441 19 8 0 2.065862 -0.000016 0.190841 20 1 0 -0.120003 1.276819 -1.880167 21 1 0 -0.119987 -1.276746 -1.880238 22 1 0 -0.552554 1.283067 2.278116 23 1 0 -0.552713 -1.283440 2.277957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467917 0.000000 3 C 2.389909 2.635831 0.000000 4 C 1.349452 2.389922 1.467911 0.000000 5 C 2.573618 1.825093 2.704204 2.943138 0.000000 6 C 2.943083 2.704175 1.825136 2.573600 1.510566 7 H 3.365336 3.743778 1.108867 2.186180 3.603287 8 H 2.186175 1.108869 3.743781 3.365341 2.378197 9 C 2.896279 2.509228 1.510113 2.516449 3.008148 10 H 3.858064 3.253449 2.140803 3.436849 3.252978 11 H 3.436011 3.282293 2.176932 2.952418 4.082991 12 C 2.516450 1.510112 2.509237 2.896291 2.597593 13 H 3.436853 2.140804 3.253462 3.858079 2.672484 14 H 2.952425 2.176936 3.282300 3.436022 3.634897 15 C 2.887015 2.675917 3.629108 3.378128 1.506571 16 C 3.377989 3.628994 2.676021 2.886989 2.390301 17 O 3.480901 3.263408 4.725695 4.254135 2.504384 18 O 4.253956 4.725577 3.263517 3.480828 3.600893 19 O 3.307079 3.582069 3.582208 3.307162 2.399020 20 H 3.469719 2.346997 3.498438 3.935080 1.105055 21 H 3.935049 3.498469 2.347003 3.469681 2.253550 22 H 1.097573 2.227144 3.424179 2.160564 3.309842 23 H 2.160567 3.424192 2.227141 1.097573 3.851252 6 7 8 9 10 6 C 0.000000 7 H 2.378231 0.000000 8 H 3.603263 4.850955 0.000000 9 C 2.597654 2.206580 3.501375 0.000000 10 H 2.672567 2.516027 4.168489 1.123300 0.000000 11 H 3.634956 2.565750 4.205795 1.120932 1.802326 12 C 3.008185 3.501380 2.206580 1.523545 2.175085 13 H 3.253030 4.168491 2.516040 2.175086 2.277054 14 H 4.083025 4.205805 2.565744 2.178181 2.908854 15 C 2.390315 4.422542 2.915212 4.308864 4.669935 16 C 1.506576 2.915386 4.422396 3.885000 4.076471 17 O 3.600904 5.572466 3.090696 5.306073 5.729220 18 O 2.504392 3.090916 5.572306 4.626347 4.767994 19 O 2.399033 4.077224 4.077013 4.669282 5.011213 20 H 2.253544 4.368218 2.587366 3.402371 3.389231 21 H 1.105054 2.587318 4.368272 2.772423 2.381838 22 H 3.851179 4.318808 2.490395 3.973016 4.950318 23 H 3.309820 2.490409 4.318811 3.445971 4.319912 11 12 13 14 15 11 H 0.000000 12 C 2.178178 0.000000 13 H 2.908851 1.123300 0.000000 14 H 2.289383 1.120931 1.802324 0.000000 15 C 5.316107 3.884916 4.076340 4.800115 0.000000 16 C 4.800210 4.308860 4.669944 5.316094 2.279812 17 O 6.271246 4.626220 4.767794 5.402013 1.221508 18 O 5.402161 5.306096 5.729268 6.271259 3.405247 19 O 5.613086 4.669227 5.011139 5.613016 1.405490 20 H 4.486226 2.772321 2.381692 3.778926 2.213888 21 H 3.779025 3.402486 3.389385 4.486342 3.274588 22 H 4.422885 3.445970 4.319914 3.699494 3.180894 23 H 3.699490 3.973028 4.950333 4.422896 3.996246 16 17 18 19 20 16 C 0.000000 17 O 3.405253 0.000000 18 O 1.221508 4.431788 0.000000 19 O 1.405493 2.229408 2.229402 0.000000 20 H 3.274595 2.922789 4.456416 3.270686 0.000000 21 H 2.213889 4.456403 2.922800 3.270680 2.553565 22 H 3.996050 3.425331 4.806820 3.585961 4.180724 23 H 3.180880 4.807086 3.425240 3.586107 4.902260 21 22 23 21 H 0.000000 22 H 4.902210 0.000000 23 H 4.180656 2.566507 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2796117 0.8793556 0.6613315 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9817839790 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.104408237344 A.U. after 12 cycles Convg = 0.7323D-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 0.001261917 -0.002250218 0.000432862 2 6 0.042784336 -0.015104441 -0.036909175 3 6 0.042788977 0.015105214 -0.036904951 4 6 0.001262095 0.002252401 0.000434360 5 6 -0.038066755 0.012048432 0.037993050 6 6 -0.038067553 -0.012047996 0.037986712 7 1 0.001087262 0.000860495 -0.000875523 8 1 0.001086735 -0.000860461 -0.000875721 9 6 0.002771749 0.000049019 -0.000433094 10 1 -0.001598501 0.000058484 -0.000038679 11 1 0.001627451 -0.000520007 0.001942219 12 6 0.002769113 -0.000050559 -0.000432062 13 1 -0.001599001 -0.000058285 -0.000038557 14 1 0.001627333 0.000519212 0.001942631 15 6 -0.006904623 0.000088648 0.004521015 16 6 -0.006907149 -0.000089764 0.004520771 17 8 0.001171438 -0.002435404 -0.002558889 18 8 0.001170313 0.002434993 -0.002558924 19 8 -0.003400853 -0.000001034 -0.009960338 20 1 0.001377113 -0.002170579 0.000115236 21 1 0.001377605 0.002171147 0.000114753 22 1 -0.003809470 0.000851109 0.000791117 23 1 -0.003809531 -0.000850405 0.000791189 ------------------------------------------------------------------- Cartesian Forces: Max 0.042788977 RMS 0.013878351 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.32917 # 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 -0.919826 0.673919 1.441871 2 6 0 -1.250549 1.312838 0.155987 3 6 0 -1.250704 -1.312846 0.155826 4 6 0 -0.919910 -0.674140 1.441790 5 6 0 0.069534 0.759181 -0.914377 6 6 0 0.069519 -0.759155 -0.914421 7 1 0 -1.206829 -2.422049 0.161457 8 1 0 -1.206556 2.422038 0.161790 9 6 0 -2.483483 -0.761634 -0.527640 10 1 0 -2.485967 -1.138199 -1.585860 11 1 0 -3.417269 -1.146644 -0.042717 12 6 0 -2.483399 0.761865 -0.527542 13 1 0 -2.485844 1.138567 -1.585714 14 1 0 -3.417139 1.146921 -0.042568 15 6 0 1.369683 1.139929 -0.248767 16 6 0 1.369653 -1.139939 -0.248790 17 8 0 1.870367 2.215254 0.042802 18 8 0 1.870325 -2.215274 0.042762 19 8 0 2.064991 -0.000016 0.188263 20 1 0 -0.115180 1.268403 -1.879472 21 1 0 -0.115163 -1.268328 -1.879546 22 1 0 -0.567786 1.286559 2.281190 23 1 0 -0.567945 -1.286929 2.281032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473462 0.000000 3 C 2.389692 2.625684 0.000000 4 C 1.348060 2.389706 1.473456 0.000000 5 C 2.556953 1.787410 2.679862 2.930005 0.000000 6 C 2.929951 2.679833 1.787454 2.556936 1.518336 7 H 3.362566 3.735147 1.110085 2.185580 3.592596 8 H 2.185575 1.110087 3.735150 3.362571 2.356191 9 C 2.895653 2.508168 1.513508 2.516162 2.996722 10 H 3.860533 3.250826 2.142392 3.440137 3.252925 11 H 3.428654 3.283780 2.181982 2.943437 4.068139 12 C 2.516164 1.513507 2.508178 2.895665 2.582076 13 H 3.440142 2.142393 3.250840 3.860548 2.669191 14 H 2.943443 2.181986 3.283786 3.428664 3.614869 15 C 2.883969 2.656942 3.611957 3.375065 1.509435 16 C 3.374926 3.611844 2.657044 2.883942 2.395824 17 O 3.481132 3.250736 4.711831 4.253400 2.505861 18 O 4.253221 4.711714 3.250844 3.481060 3.606431 19 O 3.306789 3.566151 3.566288 3.306872 2.402924 20 H 3.468744 2.331122 3.477743 3.930883 1.106722 21 H 3.930854 3.477774 2.331131 3.468709 2.253099 22 H 1.097141 2.232340 3.426435 2.161695 3.300902 23 H 2.161698 3.426449 2.232338 1.097141 3.847543 6 7 8 9 10 6 C 0.000000 7 H 2.356224 0.000000 8 H 3.592573 4.844087 0.000000 9 C 2.582136 2.204922 3.498803 0.000000 10 H 2.669272 2.517455 4.167308 1.123226 0.000000 11 H 3.614928 2.560155 4.202923 1.120419 1.802411 12 C 2.996760 3.498809 2.204922 1.523499 2.174922 13 H 3.252978 4.167310 2.517468 2.174923 2.276766 14 H 4.068173 4.202933 2.560149 2.179355 2.910430 15 C 2.395838 4.415245 2.906780 4.305880 4.673726 16 C 1.509440 2.906951 4.415100 3.881692 4.080878 17 O 3.606444 5.566668 3.086159 5.305024 5.733745 18 O 2.505870 3.086377 5.566509 4.625373 4.773864 19 O 2.402938 4.070844 4.070634 4.667033 5.015395 20 H 2.253093 4.356205 2.586257 3.399611 3.390953 21 H 1.106721 2.586213 4.356258 2.773685 2.392466 22 H 3.847471 4.319192 2.487809 3.969196 4.951055 23 H 3.300882 2.487824 4.319195 3.440038 4.319002 11 12 13 14 15 11 H 0.000000 12 C 2.179352 0.000000 13 H 2.910426 1.123226 0.000000 14 H 2.293565 1.120418 1.802409 0.000000 15 C 5.309028 3.881610 4.080750 4.791266 0.000000 16 C 4.791360 4.305877 4.673737 5.309014 2.279868 17 O 6.266479 4.625247 4.773667 5.395029 1.221483 18 O 5.395176 5.305047 5.733794 6.266491 3.404852 19 O 5.605647 4.666979 5.015323 5.605577 1.404964 20 H 4.484407 2.773582 2.392321 3.780464 2.209191 21 H 3.780562 3.399727 3.391107 4.484524 3.265564 22 H 4.409146 3.440037 4.319004 3.679424 3.189980 23 H 3.679421 3.969208 4.951070 4.409155 4.005487 16 17 18 19 20 16 C 0.000000 17 O 3.404858 0.000000 18 O 1.221483 4.430528 0.000000 19 O 1.404968 2.228555 2.228549 0.000000 20 H 3.265572 2.921312 4.446708 3.261527 0.000000 21 H 2.209191 4.446694 2.921324 3.261521 2.536730 22 H 4.005292 3.437651 4.818483 3.600991 4.185247 23 H 3.189967 4.818747 3.437563 3.601136 4.903520 21 22 23 21 H 0.000000 22 H 4.903472 0.000000 23 H 4.185184 2.573488 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2828953 0.8823106 0.6627137 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3739417026 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.113292511856 A.U. after 12 cycles Convg = 0.6132D-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=2.09D-09 Max=1.63D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000982565 -0.001811935 -0.000450590 2 6 0.043183166 -0.015316629 -0.036628588 3 6 0.043188965 0.015317728 -0.036625069 4 6 0.000982717 0.001814286 -0.000449120 5 6 -0.037898638 0.011331139 0.038441701 6 6 -0.037900292 -0.011330953 0.038436111 7 1 0.001202951 0.000901146 -0.000978155 8 1 0.001202395 -0.000901089 -0.000978354 9 6 0.003540736 0.000074815 -0.000484036 10 1 -0.001675695 0.000018829 -0.000004547 11 1 0.001799490 -0.000529580 0.002090624 12 6 0.003537917 -0.000076494 -0.000483037 13 1 -0.001676200 -0.000018635 -0.000004418 14 1 0.001799348 0.000528732 0.002091025 15 6 -0.007635002 0.000071099 0.005210525 16 6 -0.007637623 -0.000072254 0.005210244 17 8 0.001137010 -0.002621330 -0.002896552 18 8 0.001135738 0.002620910 -0.002896587 19 8 -0.003602857 -0.000001086 -0.010742387 20 1 0.001087422 -0.002162318 0.000384356 21 1 0.001087860 0.002162888 0.000383919 22 1 -0.003920949 0.000866688 0.000686427 23 1 -0.003921027 -0.000865953 0.000686509 ------------------------------------------------------------------- Cartesian Forces: Max 0.043188965 RMS 0.013939242 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= -0.0026759557 Current lowest Hessian eigenvalue = 0.0002596496 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58798 # 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 -0.919553 0.673358 1.441579 2 6 0 -1.236189 1.307742 0.143895 3 6 0 -1.236342 -1.307749 0.143734 4 6 0 -0.919636 -0.673578 1.441499 5 6 0 0.057024 0.762819 -0.901553 6 6 0 0.057008 -0.762792 -0.901598 7 1 0 -1.201854 -2.418490 0.157405 8 1 0 -1.201584 2.418479 0.157738 9 6 0 -2.482177 -0.761603 -0.527805 10 1 0 -2.492731 -1.138219 -1.585843 11 1 0 -3.409884 -1.148762 -0.034132 12 6 0 -2.482094 0.761834 -0.527707 13 1 0 -2.492611 1.138589 -1.585696 14 1 0 -3.409755 1.149036 -0.033982 15 6 0 1.367032 1.139952 -0.246923 16 6 0 1.367001 -1.139962 -0.246946 17 8 0 1.870645 2.214578 0.042037 18 8 0 1.870603 -2.214598 0.041997 19 8 0 2.064067 -0.000016 0.185488 20 1 0 -0.111434 1.260008 -1.877761 21 1 0 -0.111415 -1.259931 -1.877836 22 1 0 -0.583459 1.290111 2.283850 23 1 0 -0.583618 -1.290478 2.283692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478745 0.000000 3 C 2.389465 2.615491 0.000000 4 C 1.346937 2.389479 1.478738 0.000000 5 C 2.540073 1.749943 2.655687 2.916675 0.000000 6 C 2.916621 2.655659 1.749986 2.540058 1.525611 7 H 3.359810 3.726415 1.111360 2.184779 3.581465 8 H 2.184774 1.111362 3.726417 3.359815 2.333967 9 C 2.894716 2.507160 1.517019 2.515440 2.985145 10 H 3.862899 3.248633 2.144456 3.443155 3.253221 11 H 3.420467 3.284974 2.186595 2.933363 4.052901 12 C 2.515442 1.517018 2.507171 2.894728 2.566492 13 H 3.443159 2.144456 3.248647 3.862914 2.666438 14 H 2.933369 2.186599 3.284981 3.420475 3.594495 15 C 2.880490 2.637736 3.594636 3.371723 1.512247 16 C 3.371584 3.594525 2.637835 2.880463 2.401067 17 O 3.481276 3.238077 4.697925 4.252718 2.507427 18 O 4.252540 4.697810 3.238183 3.481204 3.611698 19 O 3.306537 3.550162 3.550297 3.306620 2.406615 20 H 3.466300 2.313967 3.456188 3.925485 1.108403 21 H 3.925457 3.456219 2.313978 3.466268 2.252336 22 H 1.096706 2.237359 3.428590 2.163018 3.291663 23 H 2.163021 3.428604 2.237357 1.096705 3.843466 6 7 8 9 10 6 C 0.000000 7 H 2.334000 0.000000 8 H 3.581443 4.836969 0.000000 9 C 2.566551 2.203183 3.496113 0.000000 10 H 2.666516 2.518803 4.166202 1.123118 0.000000 11 H 3.594553 2.554270 4.199835 1.119931 1.802522 12 C 2.985183 3.496120 2.203182 1.523437 2.174849 13 H 3.253275 4.166205 2.518815 2.174849 2.276808 14 H 4.052936 4.199844 2.554263 2.180551 2.912171 15 C 2.401082 4.407399 2.897614 4.302466 4.677664 16 C 1.512252 2.897783 4.407255 3.877912 4.085362 17 O 3.611711 5.560475 3.081161 5.303719 5.738493 18 O 2.507436 3.081377 5.560318 4.624128 4.779868 19 O 2.406630 4.063994 4.063787 4.664454 5.019714 20 H 2.252329 4.343071 2.583358 3.395543 3.392239 21 H 1.108402 2.583317 4.343124 2.773342 2.402237 22 H 3.843395 4.319479 2.485085 3.964853 4.951427 23 H 3.291645 2.485100 4.319482 3.433475 4.317545 11 12 13 14 15 11 H 0.000000 12 C 2.180547 0.000000 13 H 2.912166 1.123119 0.000000 14 H 2.297797 1.119930 1.802520 0.000000 15 C 5.301171 3.877832 4.085236 4.781539 0.000000 16 C 4.781631 4.302462 4.677675 5.301156 2.279914 17 O 6.261137 4.624003 4.779673 5.387372 1.221452 18 O 5.387517 5.303742 5.738543 6.261148 3.404419 19 O 5.597498 4.664401 5.019644 5.597429 1.404409 20 H 4.481173 2.773238 2.402092 3.780311 2.204520 21 H 3.780410 3.395659 3.392393 4.481290 3.256550 22 H 4.394294 3.433473 4.317546 3.657894 3.198715 23 H 3.657891 3.964865 4.951442 4.394301 4.014479 16 17 18 19 20 16 C 0.000000 17 O 3.404425 0.000000 18 O 1.221452 4.429177 0.000000 19 O 1.404413 2.227649 2.227643 0.000000 20 H 3.256560 2.919840 4.436984 3.252301 0.000000 21 H 2.204520 4.436969 2.919853 3.252293 2.519939 22 H 4.014284 3.450071 4.830250 3.616206 4.188403 23 H 3.198702 4.830512 3.449985 3.616350 4.903634 21 22 23 21 H 0.000000 22 H 4.903587 0.000000 23 H 4.188344 2.580589 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2863090 0.8853758 0.6641410 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7893897095 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.122115936514 A.U. after 12 cycles Convg = 0.5260D-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=2.40D-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=6.51D-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 0.000662816 -0.001437384 -0.001239874 2 6 0.042365294 -0.015000050 -0.035396095 3 6 0.042372529 0.015001659 -0.035393703 4 6 0.000662989 0.001439904 -0.001238510 5 6 -0.036584380 0.010378792 0.037869864 6 6 -0.036587119 -0.010378998 0.037865401 7 1 0.001293385 0.000907912 -0.001055694 8 1 0.001292794 -0.000907821 -0.001055881 9 6 0.004252447 0.000096424 -0.000506182 10 1 -0.001723186 -0.000023954 0.000036236 11 1 0.001944357 -0.000524484 0.002206785 12 6 0.004249410 -0.000098238 -0.000505198 13 1 -0.001723685 0.000024141 0.000036374 14 1 0.001944177 0.000523582 0.002207161 15 6 -0.008229618 0.000059668 0.005816949 16 6 -0.008232347 -0.000060869 0.005816677 17 8 0.001074354 -0.002763808 -0.003204217 18 8 0.001072942 0.002763365 -0.003204258 19 8 -0.003780595 -0.000001150 -0.011401497 20 1 0.000818907 -0.002121888 0.000601687 21 1 0.000819280 0.002122443 0.000601316 22 1 -0.003982328 0.000868162 0.000571289 23 1 -0.003982423 -0.000867407 0.000571369 ------------------------------------------------------------------- Cartesian Forces: Max 0.042372529 RMS 0.013626805 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.84679 # 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 -0.919391 0.672900 1.441022 2 6 0 -1.221825 1.302672 0.131975 3 6 0 -1.221976 -1.302679 0.131815 4 6 0 -0.919474 -0.673119 1.440942 5 6 0 0.044735 0.766211 -0.888664 6 6 0 0.044718 -0.766185 -0.888710 7 1 0 -1.196390 -2.414854 0.152949 8 1 0 -1.196122 2.414844 0.153280 9 6 0 -2.480590 -0.761564 -0.527977 10 1 0 -2.499870 -1.138424 -1.585650 11 1 0 -3.401719 -1.150902 -0.024829 12 6 0 -2.480508 0.761795 -0.527878 13 1 0 -2.499751 1.138794 -1.585502 14 1 0 -3.401590 1.151172 -0.024677 15 6 0 1.364108 1.139974 -0.244819 16 6 0 1.364075 -1.139984 -0.244842 17 8 0 1.870913 2.213848 0.041170 18 8 0 1.870871 -2.213869 0.041130 19 8 0 2.063069 -0.000017 0.182459 20 1 0 -0.108593 1.251535 -1.875192 21 1 0 -0.108573 -1.251456 -1.875269 22 1 0 -0.599841 1.293770 2.286131 23 1 0 -0.600000 -1.294134 2.285973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483808 0.000000 3 C 2.389246 2.605352 0.000000 4 C 1.346020 2.389260 1.483801 0.000000 5 C 2.523030 1.712796 2.631775 2.903177 0.000000 6 C 2.903123 2.631749 1.712837 2.523016 1.532396 7 H 3.357096 3.717673 1.112670 2.183861 3.569948 8 H 2.183856 1.112672 3.717675 3.357101 2.311572 9 C 2.893439 2.506212 1.520605 2.514269 2.973459 10 H 3.865172 3.246934 2.147016 3.445927 3.253988 11 H 3.411294 3.285811 2.190629 2.922037 4.037274 12 C 2.514270 1.520604 2.506222 2.893451 2.550889 13 H 3.445932 2.147016 3.246950 3.865187 2.664360 14 H 2.922043 2.190632 3.285817 3.411302 3.573769 15 C 2.876558 2.618300 3.577182 3.368063 1.514919 16 C 3.367923 3.577072 2.618396 2.876531 2.405982 17 O 3.481365 3.225449 4.684031 4.252083 2.509018 18 O 4.251905 4.683917 3.225552 3.481294 3.616651 19 O 3.306338 3.534131 3.534263 3.306420 2.409996 20 H 3.462584 2.295783 3.433906 3.919001 1.110084 21 H 3.918974 3.433938 2.295795 3.462556 2.251194 22 H 1.096267 2.242171 3.430697 2.164524 3.282243 23 H 2.164527 3.430711 2.242169 1.096267 3.839144 6 7 8 9 10 6 C 0.000000 7 H 2.311604 0.000000 8 H 3.569926 4.829698 0.000000 9 C 2.550947 2.201408 3.493356 0.000000 10 H 2.664435 2.520130 4.165255 1.122972 0.000000 11 H 3.573825 2.548069 4.196537 1.119473 1.802678 12 C 2.973498 3.493363 2.201407 1.523359 2.174876 13 H 3.254042 4.165259 2.520142 2.174877 2.277219 14 H 4.037308 4.196547 2.548063 2.181768 2.914101 15 C 2.405997 4.398997 2.887656 4.298572 4.681799 16 C 1.514924 2.887822 4.398854 3.873605 4.089968 17 O 3.616665 5.553894 3.075659 5.302131 5.743520 18 O 2.509028 3.075872 5.553738 4.622583 4.786059 19 O 2.410012 4.056648 4.056443 4.661493 5.024201 20 H 2.251188 4.328865 2.578897 3.390269 3.393220 21 H 1.110083 2.578858 4.328918 2.771580 2.411422 22 H 3.839074 4.319749 2.482218 3.959902 4.951400 23 H 3.282226 2.482235 4.319752 3.426159 4.315462 11 12 13 14 15 11 H 0.000000 12 C 2.181765 0.000000 13 H 2.914096 1.122973 0.000000 14 H 2.302074 1.119473 1.802676 0.000000 15 C 5.292411 3.873527 4.089846 4.770793 0.000000 16 C 4.770883 4.298569 4.681812 5.292395 2.279958 17 O 6.255122 4.622460 4.785866 5.378932 1.221413 18 O 5.379075 5.302154 5.743572 6.255132 3.403944 19 O 5.588508 4.661441 5.024133 5.588439 1.403813 20 H 4.476631 2.771476 2.411279 3.778665 2.199866 21 H 3.778763 3.390386 3.393375 4.476748 3.247474 22 H 4.378068 3.426157 4.315463 3.634552 3.207250 23 H 3.634549 3.959913 4.951416 4.378075 4.023371 16 17 18 19 20 16 C 0.000000 17 O 3.403951 0.000000 18 O 1.221412 4.427717 0.000000 19 O 1.403818 2.226676 2.226669 0.000000 20 H 3.247485 2.918379 4.427142 3.242904 0.000000 21 H 2.199866 4.427125 2.918393 3.242896 2.502990 22 H 4.023177 3.462805 4.842311 3.631860 4.190432 23 H 3.207239 4.842571 3.462721 3.632004 4.902776 21 22 23 21 H 0.000000 22 H 4.902731 0.000000 23 H 4.190377 2.587905 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2898432 0.8885563 0.6656163 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2283502650 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.130622233075 A.U. after 12 cycles Convg = 0.4697D-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=2.73D-05 Max=2.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=5.07D-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 0.000285473 -0.001109837 -0.001903985 2 6 0.040055176 -0.014032252 -0.032996697 3 6 0.040063976 0.014034516 -0.032995777 4 6 0.000285728 0.001112524 -0.001902820 5 6 -0.033869086 0.009106837 0.036025853 6 6 -0.033872983 -0.009107523 0.036022828 7 1 0.001350948 0.000871641 -0.001101938 8 1 0.001350314 -0.000871503 -0.001102098 9 6 0.004869201 0.000110747 -0.000488094 10 1 -0.001735325 -0.000068900 0.000083820 11 1 0.002050329 -0.000500547 0.002281620 12 6 0.004865913 -0.000112684 -0.000487095 13 1 -0.001735808 0.000069076 0.000083970 14 1 0.002050090 0.000499594 0.002281956 15 6 -0.008635433 0.000059033 0.006314657 16 6 -0.008638288 -0.000060296 0.006314446 17 8 0.000988042 -0.002848602 -0.003468061 18 8 0.000986498 0.002848117 -0.003468115 19 8 -0.003907193 -0.000001225 -0.011903376 20 1 0.000581831 -0.002043344 0.000753875 21 1 0.000582132 0.002043866 0.000753587 22 1 -0.003985714 0.000851274 0.000450689 23 1 -0.003985821 -0.000850514 0.000450754 ------------------------------------------------------------------- Cartesian Forces: Max 0.040063976 RMS 0.012853382 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10560 # 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 -0.919373 0.672523 1.440199 2 6 0 -1.207503 1.297700 0.120256 3 6 0 -1.207650 -1.297706 0.120096 4 6 0 -0.919456 -0.672741 1.440120 5 6 0 0.032781 0.769330 -0.875720 6 6 0 0.032763 -0.769304 -0.875767 7 1 0 -1.190332 -2.411206 0.148022 8 1 0 -1.190067 2.411196 0.148353 9 6 0 -2.478670 -0.761519 -0.528145 10 1 0 -2.507529 -1.138853 -1.585226 11 1 0 -3.392575 -1.153056 -0.014568 12 6 0 -2.478590 0.761749 -0.528046 13 1 0 -2.507413 1.139223 -1.585078 14 1 0 -3.392448 1.153322 -0.014415 15 6 0 1.360847 1.140000 -0.242389 16 6 0 1.360814 -1.140011 -0.242412 17 8 0 1.871176 2.213048 0.040169 18 8 0 1.871133 -2.213069 0.040128 19 8 0 2.061971 -0.000017 0.179079 20 1 0 -0.106493 1.242841 -1.871897 21 1 0 -0.106471 -1.242759 -1.871975 22 1 0 -0.617367 1.297604 2.288076 23 1 0 -0.617527 -1.297965 2.287919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488663 0.000000 3 C 2.389054 2.595407 0.000000 4 C 1.345264 2.389069 1.488657 0.000000 5 C 2.505883 1.676141 2.608248 2.889539 0.000000 6 C 2.889486 2.608223 1.676179 2.505869 1.538633 7 H 3.354479 3.709050 1.113985 2.182923 3.558070 8 H 2.182917 1.113987 3.709052 3.354484 2.289063 9 C 2.891758 2.505329 1.524207 2.512587 2.961704 10 H 3.867366 3.245847 2.150126 3.448471 3.255416 11 H 3.400855 3.286172 2.193845 2.909147 4.021221 12 C 2.512589 1.524204 2.505340 2.891770 2.535334 13 H 3.448475 2.150126 3.245863 3.867382 2.663193 14 H 2.909153 2.193847 3.286179 3.400862 3.552674 15 C 2.872115 2.598616 3.559633 3.364023 1.517322 16 C 3.363884 3.559525 2.598709 2.872087 2.410463 17 O 3.481447 3.212872 4.670220 4.251503 2.510553 18 O 4.251325 4.670109 3.212972 3.481375 3.621190 19 O 3.306228 3.518095 3.518224 3.306311 2.412904 20 H 3.457748 2.276819 3.411006 3.911499 1.111746 21 H 3.911472 3.411039 2.276831 3.457721 2.249537 22 H 1.095824 2.246711 3.432814 2.166229 3.272824 23 H 2.166232 3.432829 2.246709 1.095824 3.834738 6 7 8 9 10 6 C 0.000000 7 H 2.289094 0.000000 8 H 3.558049 4.822403 0.000000 9 C 2.535389 2.199655 3.490597 0.000000 10 H 2.663265 2.521515 4.164595 1.122779 0.000000 11 H 3.552727 2.541506 4.193027 1.119056 1.802907 12 C 2.961743 3.490604 2.199655 1.523268 2.175029 13 H 3.255471 4.164599 2.521526 2.175030 2.278076 14 H 4.021254 4.193037 2.541500 2.183008 2.916263 15 C 2.410480 4.389989 2.876767 4.294104 4.686226 16 C 1.517328 2.876930 4.389848 3.868661 4.094781 17 O 3.621205 5.546909 3.069557 5.300207 5.748931 18 O 2.510564 3.069767 5.546755 4.620684 4.792536 19 O 2.412921 4.048737 4.048536 4.658055 5.028921 20 H 2.249532 4.313565 2.573053 3.383837 3.394057 21 H 1.111745 2.573016 4.313618 2.768538 2.420352 22 H 3.834668 4.320115 2.479212 3.954181 4.950909 23 H 3.272807 2.479228 4.320118 3.417872 4.312618 11 12 13 14 15 11 H 0.000000 12 C 2.183004 0.000000 13 H 2.916257 1.122779 0.000000 14 H 2.306377 1.119055 1.802905 0.000000 15 C 5.282522 3.868585 4.094661 4.758778 0.000000 16 C 4.758865 4.294100 4.686239 5.282505 2.280011 17 O 6.248259 4.620563 4.792345 5.369520 1.221355 18 O 5.369660 5.300231 5.748985 6.248268 3.403421 19 O 5.578447 4.658004 5.028855 5.578379 1.403156 20 H 4.470831 2.768434 2.420211 3.775680 2.195213 21 H 3.775777 3.383954 3.394212 4.470948 3.238227 22 H 4.360010 3.417870 4.312619 3.608789 3.215809 23 H 3.608787 3.954192 4.950925 4.360015 4.032381 16 17 18 19 20 16 C 0.000000 17 O 3.403429 0.000000 18 O 1.221355 4.426117 0.000000 19 O 1.403161 2.225614 2.225607 0.000000 20 H 3.238239 2.916929 4.417030 3.233177 0.000000 21 H 2.195213 4.417012 2.916943 3.233168 2.485600 22 H 4.032187 3.476201 4.854969 3.648361 4.191583 23 H 3.215798 4.855228 3.476119 3.648504 4.901114 21 22 23 21 H 0.000000 22 H 4.901070 0.000000 23 H 4.191532 2.595569 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2934954 0.8918672 0.6671467 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6924043056 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.138501404065 A.U. after 12 cycles Convg = 0.4049D-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=2.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.66D-06 Max=4.89D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.64D-07 Max=7.82D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.11D-07 Max=6.83D-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 -0.000174990 -0.000814891 -0.002403277 2 6 0.035983976 -0.012294669 -0.029226467 3 6 0.035994172 0.012297629 -0.029227173 4 6 -0.000174587 0.000817741 -0.002402407 5 6 -0.029517807 0.007442048 0.032653111 6 6 -0.029522639 -0.007443178 0.032651642 7 1 0.001364992 0.000782149 -0.001108063 8 1 0.001364311 -0.000781956 -0.001108177 9 6 0.005341512 0.000112172 -0.000411827 10 1 -0.001702966 -0.000114851 0.000138420 11 1 0.002099983 -0.000451138 0.002300419 12 6 0.005337937 -0.000114215 -0.000410786 13 1 -0.001703423 0.000115010 0.000138583 14 1 0.002099667 0.000450138 0.002300699 15 6 -0.008777772 0.000074347 0.006664763 16 6 -0.008780745 -0.000075685 0.006664672 17 8 0.000883586 -0.002852365 -0.003667631 18 8 0.000881920 0.002851813 -0.003667705 19 8 -0.003936776 -0.000001314 -0.012191517 20 1 0.000385942 -0.001915656 0.000826774 21 1 0.000386165 0.001916124 0.000826585 22 1 -0.003916175 0.000808273 0.000329664 23 1 -0.003916283 -0.000807525 0.000329699 ------------------------------------------------------------------- Cartesian Forces: Max 0.035994172 RMS 0.011536793 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.36440 # 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 -0.919577 0.672213 1.439087 2 6 0 -1.193297 1.292943 0.108802 3 6 0 -1.193439 -1.292947 0.108642 4 6 0 -0.919660 -0.672430 1.439008 5 6 0 0.021360 0.772094 -0.862748 6 6 0 0.021340 -0.772069 -0.862796 7 1 0 -1.183492 -2.407653 0.142499 8 1 0 -1.183231 2.407644 0.142830 9 6 0 -2.476318 -0.761470 -0.528286 10 1 0 -2.515963 -1.139581 -1.584467 11 1 0 -3.382121 -1.155186 -0.002935 12 6 0 -2.476239 0.761699 -0.528187 13 1 0 -2.515849 1.139953 -1.584318 14 1 0 -3.381995 1.155447 -0.002780 15 6 0 1.357140 1.140040 -0.239509 16 6 0 1.357106 -1.140052 -0.239531 17 8 0 1.871442 2.212153 0.038977 18 8 0 1.871398 -2.212174 0.038936 19 8 0 2.060734 -0.000017 0.175176 20 1 0 -0.104961 1.233727 -1.867992 21 1 0 -0.104938 -1.233643 -1.868071 22 1 0 -0.636765 1.301701 2.289745 23 1 0 -0.636925 -1.302058 2.289587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493280 0.000000 3 C 2.388920 2.585890 0.000000 4 C 1.344644 2.388936 1.493275 0.000000 5 C 2.488731 1.640300 2.585291 2.875804 0.000000 6 C 2.875750 2.585269 1.640332 2.488715 1.544163 7 H 3.352069 3.700762 1.115264 2.182095 3.545840 8 H 2.182090 1.115266 3.700763 3.352075 2.266550 9 C 2.889542 2.504524 1.527719 2.510251 2.949929 10 H 3.869487 3.245578 2.153883 3.450770 3.257820 11 H 3.388649 3.285844 2.195850 2.894126 4.004669 12 C 2.510253 1.527716 2.504535 2.889554 2.519929 13 H 3.450775 2.153882 3.245594 3.869503 2.663346 14 H 2.894132 2.195850 3.285853 3.388655 3.531194 15 C 2.867052 2.578648 3.542046 3.359506 1.519250 16 C 3.359367 3.541942 2.578736 2.867023 2.414316 17 O 3.481595 3.200382 4.656616 4.251018 2.511907 18 O 4.250841 4.656509 3.200478 3.481524 3.625125 19 O 3.306300 3.502123 3.502247 3.306381 2.415055 20 H 3.451908 2.257365 3.387617 3.903001 1.113363 21 H 3.902975 3.387652 2.257375 3.451883 2.247133 22 H 1.095379 2.250848 3.435010 2.168174 3.263713 23 H 2.168177 3.435026 2.250847 1.095379 3.830492 6 7 8 9 10 6 C 0.000000 7 H 2.266577 0.000000 8 H 3.545821 4.815297 0.000000 9 C 2.519981 2.198015 3.487945 0.000000 10 H 2.663415 2.523073 4.164437 1.122523 0.000000 11 H 3.531244 2.534520 4.189287 1.118698 1.803252 12 C 2.949967 3.487951 2.198015 1.523169 2.175356 13 H 3.257875 4.164442 2.523084 2.175356 2.279534 14 H 4.004701 4.189296 2.534515 2.184257 2.918715 15 C 2.414335 4.380282 2.864697 4.288886 4.691111 16 C 1.519257 2.864855 4.380143 3.862880 4.099941 17 O 3.625142 5.539489 3.062683 5.297853 5.754912 18 O 2.511919 3.062889 5.539338 4.618324 4.799462 19 O 2.415074 4.040146 4.039949 4.653979 5.033996 20 H 2.247129 4.297086 2.565960 3.376235 3.394983 21 H 1.113362 2.565924 4.297140 2.764311 2.429469 22 H 3.830422 4.320750 2.476081 3.947396 4.949825 23 H 3.263697 2.476098 4.320753 3.408227 4.308768 11 12 13 14 15 11 H 0.000000 12 C 2.184253 0.000000 13 H 2.918709 1.122523 0.000000 14 H 2.310633 1.118697 1.803250 0.000000 15 C 5.271113 3.862807 4.099824 4.745069 0.000000 16 C 4.745153 4.288882 4.691125 5.271095 2.280092 17 O 6.240244 4.618205 4.799273 5.358822 1.221264 18 O 5.358959 5.297877 5.754967 6.240252 3.402842 19 O 5.566939 4.653929 5.033932 5.566873 1.402405 20 H 4.463757 2.764209 2.429331 3.771485 2.190542 21 H 3.771580 3.376351 3.395138 4.463873 3.228662 22 H 4.339315 3.408226 4.308768 3.579574 3.224735 23 H 3.579571 3.947407 4.949840 4.339319 4.041840 16 17 18 19 20 16 C 0.000000 17 O 3.402850 0.000000 18 O 1.221264 4.424327 0.000000 19 O 1.402410 2.224428 2.224420 0.000000 20 H 3.228676 2.915478 4.406427 3.222871 0.000000 21 H 2.190541 4.406407 2.915493 3.222860 2.467370 22 H 4.041648 3.490842 4.868710 3.666384 4.192160 23 H 3.224724 4.868966 3.490763 3.666526 4.898842 21 22 23 21 H 0.000000 22 H 4.898800 0.000000 23 H 4.192113 2.603759 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972688 0.8953370 0.6687445 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1846374860 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.145400350509 A.U. after 12 cycles Convg = 0.3724D-08 -V/T = 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.18D-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 -0.000755609 -0.000539906 -0.002680485 2 6 0.029961388 -0.009705925 -0.023953303 3 6 0.029972323 0.009709429 -0.023955439 4 6 -0.000754986 0.000542906 -0.002680009 5 6 -0.023399754 0.005360881 0.027538694 6 6 -0.023404859 -0.005362209 0.027538579 7 1 0.001319682 0.000630130 -0.001060759 8 1 0.001318956 -0.000629888 -0.001060815 9 6 0.005596019 0.000091276 -0.000249313 10 1 -0.001611321 -0.000159593 0.000200016 11 1 0.002066518 -0.000366409 0.002238605 12 6 0.005592153 -0.000093408 -0.000248198 13 1 -0.001611741 0.000159729 0.000200190 14 1 0.002066103 0.000365375 0.002238813 15 6 -0.008543466 0.000111083 0.006801332 16 6 -0.008546498 -0.000112499 0.006801409 17 8 0.000769108 -0.002735262 -0.003769315 18 8 0.000767323 0.002734598 -0.003769414 19 8 -0.003790980 -0.000001413 -0.012169376 20 1 0.000242688 -0.001721518 0.000805695 21 1 0.000242838 0.001721911 0.000805607 22 1 -0.003747896 0.000725930 0.000213749 23 1 -0.003747992 -0.000725220 0.000213739 ------------------------------------------------------------------- Cartesian Forces: Max 0.029972323 RMS 0.009625895 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.62315 # 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 -0.920188 0.671968 1.437627 2 6 0 -1.179362 1.288630 0.097767 3 6 0 -1.179498 -1.288632 0.097606 4 6 0 -0.920271 -0.672183 1.437548 5 6 0 0.010865 0.774338 -0.849839 6 6 0 0.010842 -0.774314 -0.849886 7 1 0 -1.175539 -2.404410 0.136168 8 1 0 -1.175283 2.404403 0.136499 9 6 0 -2.473341 -0.761428 -0.528341 10 1 0 -2.525604 -1.140769 -1.583163 11 1 0 -3.369799 -1.157166 0.010797 12 6 0 -2.473264 0.761655 -0.528241 13 1 0 -2.525493 1.141141 -1.583013 14 1 0 -3.369677 1.157420 0.010952 15 6 0 1.352800 1.140116 -0.235942 16 6 0 1.352764 -1.140129 -0.235965 17 8 0 1.871727 2.211127 0.037485 18 8 0 1.871683 -2.211147 0.037445 19 8 0 2.059318 -0.000018 0.170429 20 1 0 -0.103754 1.223924 -1.863614 21 1 0 -0.103731 -1.223838 -1.863693 22 1 0 -0.659331 1.306164 2.291239 23 1 0 -0.659492 -1.306517 2.291082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497554 0.000000 3 C 2.388902 2.577262 0.000000 4 C 1.344150 2.388917 1.497550 0.000000 5 C 2.471809 1.605955 2.563291 2.862093 0.000000 6 C 2.862038 2.563272 1.605980 2.471792 1.548652 7 H 3.350090 3.693241 1.116451 2.181596 3.533300 8 H 2.181591 1.116453 3.693242 3.350096 2.244308 9 C 2.886510 2.503823 1.530942 2.506933 2.938234 10 H 3.871505 3.246517 2.158437 3.452733 3.261760 11 H 3.373747 3.284433 2.195960 2.875938 3.987517 12 C 2.506936 1.530938 2.503836 2.886521 2.504891 13 H 3.452738 2.158436 3.246533 3.871521 2.665558 14 H 2.875945 2.195958 3.284443 3.373754 3.509384 15 C 2.861201 2.558371 3.524572 3.354378 1.520346 16 C 3.354238 3.524472 2.558451 2.861172 2.417172 17 O 3.481982 3.188068 4.643479 4.250753 2.512869 18 O 4.250577 4.643377 3.188159 3.481911 3.628091 19 O 3.306783 3.486393 3.486511 3.306863 2.415933 20 H 3.445202 2.237886 3.364007 3.893532 1.114901 21 H 3.893507 3.364045 2.237893 3.445178 2.243600 22 H 1.094945 2.254342 3.437379 2.170423 3.255514 23 H 2.170426 3.437394 2.254343 1.094945 3.826842 6 7 8 9 10 6 C 0.000000 7 H 2.244330 0.000000 8 H 3.533283 4.808813 0.000000 9 C 2.504939 2.196646 3.485606 0.000000 10 H 2.665623 2.524988 4.165195 1.122177 0.000000 11 H 3.509428 2.527076 4.185269 1.118444 1.803786 12 C 2.938271 3.485613 2.196646 1.523083 2.175964 13 H 3.261815 4.165200 2.524999 2.175965 2.281910 14 H 3.987548 4.185278 2.527072 2.185460 2.921529 15 C 2.417193 4.369741 2.851024 4.282607 4.696750 16 C 1.520354 2.851176 4.369606 3.855901 4.105689 17 O 3.628109 5.531614 3.054739 5.294889 5.761790 18 O 2.512882 3.054940 5.531466 4.615304 4.807100 19 O 2.415953 4.030704 4.030513 4.648980 5.039634 20 H 2.243598 4.279329 2.557764 3.367420 3.396436 21 H 1.114901 2.557727 4.279383 2.758992 2.439481 22 H 3.826772 4.321940 2.472901 3.938985 4.947874 23 H 3.255498 2.472918 4.321944 3.396515 4.303443 11 12 13 14 15 11 H 0.000000 12 C 2.185455 0.000000 13 H 2.921524 1.122177 0.000000 14 H 2.314587 1.118443 1.803784 0.000000 15 C 5.257502 3.855831 4.105576 4.728958 0.000000 16 C 4.729036 4.282604 4.696766 5.257485 2.280245 17 O 6.230546 4.615188 4.806914 5.346336 1.221111 18 O 5.346468 5.294914 5.761846 6.230554 3.402198 19 O 5.553358 4.648933 5.039573 5.553294 1.401503 20 H 4.455340 2.758893 2.439346 3.766254 2.185838 21 H 3.766345 3.367536 3.396592 4.455456 3.218592 22 H 4.314517 3.396515 4.303444 3.545111 3.234639 23 H 3.545105 3.938996 4.947889 4.314520 4.052306 16 17 18 19 20 16 C 0.000000 17 O 3.402207 0.000000 18 O 1.221110 4.422274 0.000000 19 O 1.401509 2.223067 2.223058 0.000000 20 H 3.218607 2.913979 4.395007 3.211580 0.000000 21 H 2.185837 4.394985 2.913994 3.211568 2.447762 22 H 4.052115 3.507794 4.884373 3.687140 4.192640 23 H 3.234628 4.884627 3.507717 3.687280 4.896271 21 22 23 21 H 0.000000 22 H 4.896230 0.000000 23 H 4.192596 2.612682 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011600 0.8990082 0.6704237 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7088502478 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.150956098857 A.U. after 12 cycles Convg = 0.4004D-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 -0.001509044 -0.000273860 -0.002645524 2 6 0.022031438 -0.006299459 -0.017244339 3 6 0.022041831 0.006303083 -0.017247231 4 6 -0.001508128 0.000276984 -0.002645509 5 6 -0.015670977 0.002968773 0.020620957 6 6 -0.015675178 -0.002969779 0.020621536 7 1 0.001190710 0.000412773 -0.000939470 8 1 0.001189958 -0.000412508 -0.000939462 9 6 0.005509807 0.000033822 0.000041820 10 1 -0.001435798 -0.000197585 0.000267516 11 1 0.001907218 -0.000233198 0.002053291 12 6 0.005505715 -0.000036025 0.000043028 13 1 -0.001436178 0.000197684 0.000267699 14 1 0.001906700 0.000232161 0.002053421 15 6 -0.007747359 0.000173583 0.006601002 16 6 -0.007750298 -0.000175050 0.006601266 17 8 0.000659474 -0.002425938 -0.003711773 18 8 0.000657570 0.002425094 -0.003711894 19 8 -0.003328972 -0.000001503 -0.011660645 20 1 0.000166701 -0.001434982 0.000678726 21 1 0.000166794 0.001435285 0.000678716 22 1 -0.003435960 0.000581693 0.000108468 23 1 -0.003436022 -0.000581049 0.000108403 ------------------------------------------------------------------- Cartesian Forces: Max 0.022041831 RMS 0.007155918 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 = 0.25862 NET REACTION COORDINATE UP TO THIS POINT = 3.88177 # 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 -0.921734 0.671802 1.435723 2 6 0 -1.166113 1.285300 0.087565 3 6 0 -1.166242 -1.285300 0.087401 4 6 0 -0.921816 -0.672015 1.435644 5 6 0 0.002172 0.775729 -0.837344 6 6 0 0.002146 -0.775704 -0.837391 7 1 0 -1.165938 -2.401990 0.128738 8 1 0 -1.165688 2.401985 0.129069 9 6 0 -2.469366 -0.761424 -0.528124 10 1 0 -2.537171 -1.142759 -1.580830 11 1 0 -3.354761 -1.158560 0.027890 12 6 0 -2.469292 0.761650 -0.528023 13 1 0 -2.537063 1.143132 -1.580678 14 1 0 -3.354643 1.158805 0.028046 15 6 0 1.347551 1.140277 -0.231238 16 6 0 1.347512 -1.140291 -0.231260 17 8 0 1.872083 2.209939 0.035475 18 8 0 1.872038 -2.209961 0.035434 19 8 0 2.057733 -0.000019 0.164197 20 1 0 -0.102345 1.213166 -1.859039 21 1 0 -0.102322 -1.213078 -1.859118 22 1 0 -0.687532 1.311010 2.292830 23 1 0 -0.687694 -1.311358 2.292672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501210 0.000000 3 C 2.389143 2.570600 0.000000 4 C 1.343817 2.389159 1.501207 0.000000 5 C 2.455858 1.574804 2.543262 2.848892 0.000000 6 C 2.848837 2.543248 1.574820 2.455838 1.551433 7 H 3.349036 3.687520 1.117455 2.181837 3.520751 8 H 2.181832 1.117456 3.687521 3.349043 2.223187 9 C 2.882013 2.503322 1.533444 2.501858 2.926936 10 H 3.873224 3.249433 2.163968 3.453996 3.268276 11 H 3.354376 3.281188 2.192993 2.852669 3.969773 12 C 2.501861 1.533439 2.503336 2.882024 2.490785 13 H 3.454000 2.163966 3.249449 3.873239 2.671188 14 H 2.852679 2.192991 3.281200 3.354383 3.487672 15 C 2.854449 2.537946 3.507721 3.348570 1.519968 16 C 3.348431 3.507628 2.538018 2.854418 2.418348 17 O 3.483099 3.176209 4.631502 4.251118 2.513034 18 O 4.250944 4.631406 3.176294 3.483028 3.629391 19 O 3.308375 3.471469 3.471579 3.308454 2.414580 20 H 3.438012 2.219475 3.341083 3.883345 1.116305 21 H 3.883322 3.341125 2.219477 3.437990 2.238368 22 H 1.094564 2.256745 3.440045 2.173027 3.249647 23 H 2.173030 3.440061 2.256747 1.094564 3.824767 6 7 8 9 10 6 C 0.000000 7 H 2.223203 0.000000 8 H 3.520737 4.803975 0.000000 9 C 2.490828 2.195871 3.484055 0.000000 10 H 2.671248 2.527561 4.167725 1.121697 0.000000 11 H 3.487709 2.519372 4.180880 1.118388 1.804628 12 C 2.926973 3.484061 2.195872 1.523074 2.177104 13 H 3.268332 4.167731 2.527571 2.177105 2.285891 14 H 3.969804 4.180888 2.519371 2.186394 2.924712 15 C 2.418371 4.358310 2.835154 4.274747 4.703692 16 C 1.519976 2.835298 4.358180 3.847107 4.112434 17 O 3.629411 5.523419 3.045274 5.291014 5.770143 18 O 2.513047 3.045468 5.523277 4.611252 4.815844 19 O 2.414602 4.020295 4.020112 4.642593 5.046198 20 H 2.238367 4.260497 2.548835 3.357548 3.399435 21 H 1.116305 2.548796 4.260553 2.752896 2.451710 22 H 3.824698 4.324181 2.469964 3.927811 4.944431 23 H 3.249630 2.469981 4.324185 3.381372 4.295697 11 12 13 14 15 11 H 0.000000 12 C 2.186390 0.000000 13 H 2.924706 1.121697 0.000000 14 H 2.317365 1.118388 1.804627 0.000000 15 C 5.240566 3.847041 4.112325 4.709374 0.000000 16 C 4.709444 4.274745 4.703709 5.240549 2.280568 17 O 6.218259 4.611140 4.815661 5.331380 1.220839 18 O 5.331503 5.291039 5.770201 6.218266 3.401514 19 O 5.536776 4.642549 5.046140 5.536716 1.400358 20 H 4.445648 2.752800 2.451579 3.760517 2.181111 21 H 3.760603 3.357665 3.399591 4.445763 3.207866 22 H 4.282855 3.381372 4.295698 3.502270 3.246788 23 H 3.502262 3.927821 4.944445 4.282856 4.064832 16 17 18 19 20 16 C 0.000000 17 O 3.401524 0.000000 18 O 1.220838 4.419900 0.000000 19 O 1.400364 2.221475 2.221465 0.000000 20 H 3.207882 2.912234 4.382352 3.198630 0.000000 21 H 2.181109 4.382328 2.912249 3.198617 2.426244 22 H 4.064642 3.529215 4.903516 3.712998 4.194047 23 H 3.246777 4.903767 3.529141 3.713136 4.894135 21 22 23 21 H 0.000000 22 H 4.894095 0.000000 23 H 4.194005 2.622369 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050929 0.9029031 0.6721732 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2622022271 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.154882254355 A.U. after 12 cycles Convg = 0.4098D-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 -0.002492011 -0.000013196 -0.002152304 2 6 0.012892931 -0.002445933 -0.009701895 3 6 0.012901027 0.002448988 -0.009704426 4 6 -0.002490755 0.000016369 -0.002152735 5 6 -0.007251813 0.000687728 0.012314021 6 6 -0.007253722 -0.000687692 0.012314268 7 1 0.000943074 0.000151650 -0.000714775 8 1 0.000942347 -0.000151415 -0.000714726 9 6 0.004854570 -0.000074069 0.000509064 10 1 -0.001136280 -0.000212941 0.000334941 11 1 0.001556176 -0.000042695 0.001669842 12 6 0.004850492 0.000071810 0.000510342 13 1 -0.001136634 0.000212985 0.000335127 14 1 0.001555592 0.000041722 0.001669915 15 6 -0.006075328 0.000258041 0.005812354 16 6 -0.006077835 -0.000259458 0.005812735 17 8 0.000585841 -0.001798448 -0.003373323 18 8 0.000583797 0.001797313 -0.003373440 19 8 -0.002289811 -0.000001527 -0.010324541 20 1 0.000171626 -0.001021633 0.000450217 21 1 0.000171706 0.001021858 0.000450226 22 1 -0.002902503 0.000339808 0.000014611 23 1 -0.002902488 -0.000339261 0.000014501 ------------------------------------------------------------------- Cartesian Forces: Max 0.012901027 RMS 0.004391659 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 = 4.13985 # 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 -0.925926 0.671771 1.433397 2 6 0 -1.154759 1.284263 0.079375 3 6 0 -1.154879 -1.284260 0.079209 4 6 0 -0.926006 -0.671980 1.433317 5 6 0 -0.002747 0.775786 -0.826650 6 6 0 -0.002773 -0.775761 -0.826697 7 1 0 -1.154308 -2.401616 0.120360 8 1 0 -1.154069 2.401615 0.120691 9 6 0 -2.463889 -0.761562 -0.527006 10 1 0 -2.551254 -1.146157 -1.576372 11 1 0 -3.336688 -1.157953 0.049688 12 6 0 -2.463820 0.761785 -0.526903 13 1 0 -2.551151 1.146530 -1.576218 14 1 0 -3.336579 1.158184 0.049846 15 6 0 1.341442 1.140638 -0.224794 16 6 0 1.341401 -1.140654 -0.224816 17 8 0 1.872693 2.208761 0.032553 18 8 0 1.872646 -2.208784 0.032512 19 8 0 2.056514 -0.000020 0.155351 20 1 0 -0.099241 1.202078 -1.855055 21 1 0 -0.099215 -1.201987 -1.855135 22 1 0 -0.725453 1.315503 2.295382 23 1 0 -0.725614 -1.315843 2.295221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503625 0.000000 3 C 2.390043 2.568523 0.000000 4 C 1.343752 2.390058 1.503622 0.000000 5 C 2.443541 1.551310 2.528197 2.838289 0.000000 6 C 2.838236 2.528188 1.551317 2.443521 1.551547 7 H 3.349916 3.686108 1.118114 2.183488 3.509816 8 H 2.183484 1.118115 3.686108 3.349923 2.205973 9 C 2.874536 2.503382 1.534346 2.493186 2.917267 10 H 3.873663 3.255555 2.170226 3.453188 3.278847 11 H 3.327810 3.275075 2.185662 2.821700 3.952529 12 C 2.493191 1.534340 2.503397 2.874547 2.479300 13 H 3.453192 2.170223 3.255572 3.873678 2.682101 14 H 2.821713 2.185660 3.275089 3.327816 3.468272 15 C 2.847875 2.518763 3.493447 3.343088 1.517297 16 C 3.342952 3.493361 2.518823 2.847840 2.416956 17 O 3.486685 3.165810 4.622723 4.253649 2.511757 18 O 4.253479 4.622635 3.165886 3.486613 3.628073 19 O 3.313556 3.459397 3.459496 3.313631 2.409721 20 H 3.431989 2.205197 3.322292 3.874148 1.117431 21 H 3.874127 3.322339 2.205194 3.431968 2.231294 22 H 1.094347 2.257424 3.443050 2.175652 3.249720 23 H 2.175656 3.443065 2.257427 1.094347 3.826686 6 7 8 9 10 6 C 0.000000 7 H 2.205982 0.000000 8 H 3.509806 4.803231 0.000000 9 C 2.479336 2.196330 3.484369 0.000000 10 H 2.682156 2.531114 4.173588 1.121033 0.000000 11 H 3.468301 2.512863 4.176050 1.118696 1.805857 12 C 2.917306 3.484376 2.196331 1.523347 2.179282 13 H 3.278904 4.173594 2.531122 2.179283 2.292687 14 H 3.952560 4.176058 2.512865 2.186268 2.927679 15 C 2.416979 4.346892 2.817267 4.265002 4.712672 16 C 1.517304 2.817399 4.346770 3.836048 4.120618 17 O 3.628093 5.515979 3.034180 5.286007 5.780607 18 O 2.511770 3.034362 5.515845 4.605762 4.825823 19 O 2.409741 4.009771 4.009600 4.634609 5.054109 20 H 2.231294 4.242882 2.540694 3.348307 3.406499 21 H 1.117432 2.540652 4.242941 2.747651 2.468465 22 H 3.826620 4.328003 2.468325 3.911806 4.937995 23 H 3.249702 2.468340 4.328007 3.360624 4.283806 11 12 13 14 15 11 H 0.000000 12 C 2.186264 0.000000 13 H 2.927675 1.121034 0.000000 14 H 2.316136 1.118695 1.805856 0.000000 15 C 5.219556 3.835990 4.120517 4.686109 0.000000 16 C 4.686168 4.265002 4.712691 5.219540 2.281292 17 O 6.202638 4.605658 4.825648 5.314182 1.220386 18 O 5.314293 5.286035 5.780668 6.202644 3.401031 19 O 5.517119 4.634570 5.054056 5.517066 1.398906 20 H 4.436086 2.747559 2.468339 3.756452 2.176486 21 H 3.756531 3.348426 3.406657 4.436201 3.197092 22 H 4.240244 3.360627 4.283807 3.447486 3.264034 23 H 3.447471 3.911813 4.938006 4.240243 4.081360 16 17 18 19 20 16 C 0.000000 17 O 3.401042 0.000000 18 O 1.220386 4.417545 0.000000 19 O 1.398913 2.219816 2.219805 0.000000 20 H 3.197111 2.909467 4.368664 3.183402 0.000000 21 H 2.176483 4.368637 2.909482 3.183386 2.404065 22 H 4.081175 3.559308 4.928620 3.748289 4.198944 23 H 3.264021 4.928864 3.559234 3.748422 4.894595 21 22 23 21 H 0.000000 22 H 4.894559 0.000000 23 H 4.198904 2.631346 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3085663 0.9067086 0.6737617 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7866345761 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.157171082504 A.U. after 12 cycles Convg = 0.5009D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.41D-04 Max=4.18D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.75D-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 -0.003593233 0.000201826 -0.001056678 2 6 0.004940486 0.000545881 -0.003274844 3 6 0.004945215 -0.000544003 -0.003276095 4 6 -0.003591668 -0.000198809 -0.001057337 5 6 -0.000877048 -0.000469767 0.004547977 6 6 -0.000876475 0.000471176 0.004547189 7 1 0.000562111 -0.000055629 -0.000377876 8 1 0.000561507 0.000055781 -0.000377856 9 6 0.003278330 -0.000198957 0.001064369 10 1 -0.000680535 -0.000163397 0.000369766 11 1 0.000964418 0.000149814 0.001013988 12 6 0.003274837 0.000196670 0.001065610 13 1 -0.000680897 0.000163359 0.000369948 14 1 0.000963910 -0.000150604 0.001014081 15 6 -0.003187008 0.000318068 0.003985325 16 6 -0.003188506 -0.000319192 0.003985544 17 8 0.000602447 -0.000744210 -0.002551431 18 8 0.000600196 0.000742680 -0.002551493 19 8 -0.000346834 -0.000001334 -0.007643925 20 1 0.000226240 -0.000486361 0.000188605 21 1 0.000226352 0.000486579 0.000188554 22 1 -0.002062000 -0.000009906 -0.000086661 23 1 -0.002061846 0.000010333 -0.000086761 ------------------------------------------------------------------- Cartesian Forces: Max 0.007643925 RMS 0.002110004 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 = 4.39578 # 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 -0.936751 0.671891 1.431826 2 6 0 -1.147271 1.286589 0.075086 3 6 0 -1.147382 -1.286582 0.074918 4 6 0 -0.936826 -0.672092 1.431744 5 6 0 -0.002281 0.775025 -0.820386 6 6 0 -0.002306 -0.774995 -0.820435 7 1 0 -1.142955 -2.404204 0.113842 8 1 0 -1.142732 2.404206 0.114173 9 6 0 -2.458003 -0.761969 -0.523821 10 1 0 -2.564792 -1.150294 -1.569193 11 1 0 -3.320489 -1.153994 0.072059 12 6 0 -2.457941 0.762186 -0.523715 13 1 0 -2.564702 1.150666 -1.569034 14 1 0 -3.320392 1.154204 0.072222 15 6 0 1.337419 1.141248 -0.218145 16 6 0 1.337375 -1.141266 -0.218167 17 8 0 1.874137 2.208591 0.028725 18 8 0 1.874085 -2.208617 0.028684 19 8 0 2.058524 -0.000022 0.143808 20 1 0 -0.092678 1.194850 -1.852680 21 1 0 -0.092649 -1.194751 -1.852763 22 1 0 -0.772860 1.316947 2.300429 23 1 0 -0.773014 -1.317277 2.300265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504299 0.000000 3 C 2.391899 2.573171 0.000000 4 C 1.343982 2.391911 1.504297 0.000000 5 C 2.440559 1.540964 2.522508 2.835421 0.000000 6 C 2.835374 2.522505 1.540966 2.440539 1.550020 7 H 3.352904 3.691000 1.118309 2.186223 3.504485 8 H 2.186219 1.118310 3.691000 3.352909 2.197330 9 C 2.862641 2.504655 1.533439 2.479172 2.912193 10 H 3.870012 3.263652 2.175024 3.447402 3.291509 11 H 3.296214 3.267925 2.177151 2.786184 3.940568 12 C 2.479176 1.533434 2.504671 2.862650 2.473549 13 H 3.447406 2.175021 3.263671 3.870025 2.695845 14 H 2.786197 2.177152 3.267937 3.296216 3.456933 15 C 2.848604 2.506150 3.486327 3.344028 1.513806 16 C 3.343899 3.486250 2.506199 2.848565 2.414439 17 O 3.497318 3.159295 4.620384 4.262430 2.509392 18 O 4.262268 4.620304 3.159358 3.497243 3.625436 19 O 3.328983 3.455027 3.455114 3.329051 2.403598 20 H 3.431315 2.199287 3.314444 3.871111 1.118060 21 H 3.871096 3.314496 2.199284 3.431297 2.225755 22 H 1.094271 2.256824 3.445508 2.176643 3.259901 23 H 2.176645 3.445520 2.256827 1.094271 3.835390 6 7 8 9 10 6 C 0.000000 7 H 2.197335 0.000000 8 H 3.504481 4.808411 0.000000 9 C 2.473580 2.198386 3.487354 0.000000 10 H 2.695891 2.535058 4.182159 1.120269 0.000000 11 H 3.456954 2.511260 4.171952 1.119214 1.806876 12 C 2.912235 3.487362 2.198388 1.524154 2.182205 13 H 3.291572 4.182169 2.535063 2.182207 2.300960 14 H 3.940601 4.171958 2.511268 2.184193 2.928461 15 C 2.414457 4.339666 2.802971 4.256864 4.722685 16 C 1.513812 2.803085 4.339557 3.826511 4.129439 17 O 3.625451 5.512529 3.024412 5.281758 5.791334 18 O 2.509406 3.024572 5.512407 4.600547 4.834966 19 O 2.403615 4.003805 4.003652 4.628747 5.062860 20 H 2.225756 4.233614 2.536467 3.345111 3.419272 21 H 1.118060 2.536426 4.233675 2.747414 2.488751 22 H 3.835331 4.331870 2.469545 3.890756 4.926690 23 H 3.259882 2.469558 4.331874 3.335119 4.267443 11 12 13 14 15 11 H 0.000000 12 C 2.184188 0.000000 13 H 2.928456 1.120270 0.000000 14 H 2.308197 1.119214 1.806875 0.000000 15 C 5.200813 3.826463 4.129350 4.666870 0.000000 16 C 4.666915 4.256867 4.722711 5.200798 2.282514 17 O 6.188134 4.600455 4.834804 5.300638 1.219932 18 O 5.300728 5.281786 5.791400 6.188138 3.401549 19 O 5.501871 4.628715 5.062818 5.501827 1.397677 20 H 4.431756 2.747329 2.488636 3.758329 2.172500 21 H 3.758398 3.345232 3.419434 4.431871 3.189665 22 H 4.190656 3.335123 4.267444 3.388408 3.290495 23 H 3.388392 3.890760 4.926699 4.190648 4.103737 16 17 18 19 20 16 C 0.000000 17 O 3.401560 0.000000 18 O 1.219931 4.417209 0.000000 19 O 1.397683 2.219283 2.219271 0.000000 20 H 3.189690 2.904431 4.357899 3.168810 0.000000 21 H 2.172495 4.357865 2.904447 3.168789 2.389602 22 H 4.103563 3.600314 4.959510 3.795017 4.210210 23 H 3.290474 4.959743 3.600236 3.795138 4.901081 21 22 23 21 H 0.000000 22 H 4.901053 0.000000 23 H 4.210173 2.634224 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3100994 0.9086122 0.6741505 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0424855472 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158295893256 A.U. after 12 cycles Convg = 0.5348D-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 -0.003892599 0.000237660 0.000166420 2 6 0.001351828 0.000846997 -0.000484726 3 6 0.001354500 -0.000846032 -0.000484993 4 6 -0.003890964 -0.000235186 0.000165911 5 6 0.000643277 -0.000185133 0.001077416 6 6 0.000644139 0.000186857 0.001076343 7 1 0.000210670 -0.000061506 -0.000090817 8 1 0.000210252 0.000061594 -0.000090880 9 6 0.001163585 -0.000179742 0.001021064 10 1 -0.000240572 -0.000042931 0.000262566 11 1 0.000359667 0.000130471 0.000348821 12 6 0.001161259 0.000177621 0.001022100 13 1 -0.000240943 0.000042820 0.000262766 14 1 0.000359435 -0.000131021 0.000348985 15 6 -0.000167987 0.000197868 0.001345137 16 6 -0.000168385 -0.000198417 0.001344751 17 8 0.000705601 0.000163874 -0.001397208 18 8 0.000703112 -0.000165509 -0.001397239 19 8 0.001691688 -0.000000812 -0.004275042 20 1 0.000163793 -0.000094711 0.000062218 21 1 0.000163873 0.000094957 0.000062123 22 1 -0.001142758 -0.000220512 -0.000172863 23 1 -0.001142470 0.000220794 -0.000172855 ------------------------------------------------------------------- Cartesian Forces: Max 0.004275042 RMS 0.001061111 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 = 4.64811 # 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 -0.954061 0.671975 1.433241 2 6 0 -1.143877 1.288784 0.074531 3 6 0 -1.143978 -1.288773 0.074363 4 6 0 -0.954129 -0.672166 1.433158 5 6 0 0.000316 0.774644 -0.816020 6 6 0 0.000294 -0.774607 -0.816074 7 1 0 -1.136250 -2.406406 0.111934 8 1 0 -1.136047 2.406411 0.112260 9 6 0 -2.455212 -0.762390 -0.520556 10 1 0 -2.572017 -1.152230 -1.563669 11 1 0 -3.312961 -1.151237 0.084548 12 6 0 -2.455160 0.762597 -0.520446 13 1 0 -2.571947 1.152597 -1.563502 14 1 0 -3.312873 1.151421 0.084722 15 6 0 1.339504 1.141624 -0.216019 16 6 0 1.339460 -1.141643 -0.216044 17 8 0 1.877121 2.209654 0.025061 18 8 0 1.877059 -2.209685 0.025020 19 8 0 2.066385 -0.000025 0.131977 20 1 0 -0.087352 1.192581 -1.849730 21 1 0 -0.087322 -1.192469 -1.849819 22 1 0 -0.818180 1.316104 2.307022 23 1 0 -0.818318 -1.316420 2.306857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504186 0.000000 3 C 2.393147 2.577557 0.000000 4 C 1.344142 2.393156 1.504185 0.000000 5 C 2.445517 1.538376 2.521880 2.839547 0.000000 6 C 2.839510 2.521882 1.538377 2.445499 1.549251 7 H 3.354918 3.695387 1.118291 2.187781 3.503136 8 H 2.187779 1.118291 3.695387 3.354922 2.194468 9 C 2.850997 2.506201 1.533083 2.465439 2.911940 10 H 3.863545 3.268307 2.177405 3.439331 3.299806 11 H 3.272229 3.264770 2.173363 2.759048 3.936730 12 C 2.465442 1.533079 2.506215 2.851001 2.473231 13 H 3.439334 2.177402 3.268330 3.863556 2.705201 14 H 2.759052 2.173365 3.264776 3.272220 3.454059 15 C 2.863752 2.504648 3.486952 3.357138 1.512647 16 C 3.357022 3.486886 2.504685 2.863709 2.413594 17 O 3.516109 3.158620 4.622603 4.278271 2.507802 18 O 4.278119 4.622531 3.158667 3.516027 3.624326 19 O 3.356779 3.459785 3.459858 3.356836 2.401552 20 H 3.435130 2.197335 3.312961 3.873751 1.118443 21 H 3.873742 3.313013 2.197333 3.435115 2.223951 22 H 1.094010 2.256289 3.446200 2.176083 3.273608 23 H 2.176086 3.446209 2.256291 1.094010 3.846437 6 7 8 9 10 6 C 0.000000 7 H 2.194470 0.000000 8 H 3.503135 4.812817 0.000000 9 C 2.473256 2.200567 3.490265 0.000000 10 H 2.705233 2.538116 4.187442 1.119689 0.000000 11 H 3.454074 2.512820 4.170921 1.119413 1.807102 12 C 2.911984 3.490273 2.200568 1.524987 2.183697 13 H 3.299877 4.187459 2.538117 2.183698 2.304826 14 H 3.936763 4.170919 2.512833 2.182800 2.927946 15 C 2.413605 4.338828 2.799251 4.256511 4.730531 16 C 1.512652 2.799346 4.338733 3.825716 4.137132 17 O 3.624335 5.513254 3.020844 5.282032 5.798376 18 O 2.507815 3.020975 5.513145 4.600097 4.841119 19 O 2.401564 4.005988 4.005857 4.631613 5.071249 20 H 2.223951 4.230960 2.534275 3.345950 3.428342 21 H 1.118443 2.534239 4.231019 2.749330 2.501442 22 H 3.846388 4.333204 2.471192 3.872365 4.914354 23 H 3.273589 2.471201 4.333207 3.313705 4.252458 11 12 13 14 15 11 H 0.000000 12 C 2.182796 0.000000 13 H 2.927938 1.119690 0.000000 14 H 2.302659 1.119413 1.807102 0.000000 15 C 5.195477 3.825679 4.137062 4.662098 0.000000 16 C 4.662131 4.256517 4.730569 5.195461 2.283267 17 O 6.183533 4.600023 4.840982 5.297118 1.219770 18 O 5.297185 5.282057 5.798448 6.183527 3.402696 19 O 5.501354 4.631589 5.071223 5.501316 1.397433 20 H 4.431644 2.749254 2.501346 3.761354 2.169684 21 H 3.761412 3.346069 3.428509 4.431756 3.186397 22 H 4.153444 3.313706 4.252457 3.345031 3.324422 23 H 3.345024 3.872364 4.914360 4.153424 4.130749 16 17 18 19 20 16 C 0.000000 17 O 3.402705 0.000000 18 O 1.219770 4.419339 0.000000 19 O 1.397437 2.220345 2.220334 0.000000 20 H 3.186429 2.899730 4.353047 3.160389 0.000000 21 H 2.169680 4.353006 2.899749 3.160363 2.385051 22 H 4.130593 3.642860 4.990295 3.844961 4.222317 23 H 3.324393 4.990510 3.642769 3.845063 4.909849 21 22 23 21 H 0.000000 22 H 4.909830 0.000000 23 H 4.222284 2.632524 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098436 0.9067605 0.6726386 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9034350793 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158891206275 A.U. after 12 cycles Convg = 0.3461D-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 -0.002985418 0.000132944 0.000630014 2 6 0.000263862 0.000178905 0.000236141 3 6 0.000265604 -0.000178378 0.000236346 4 6 -0.002984131 -0.000131177 0.000629769 5 6 0.000414334 -0.000056634 0.000854186 6 6 0.000414701 0.000057872 0.000853423 7 1 0.000054983 -0.000007329 0.000004659 8 1 0.000054693 0.000007387 0.000004562 9 6 0.000169968 -0.000068022 0.000276980 10 1 -0.000052849 -0.000005668 0.000068215 11 1 0.000068796 0.000025597 0.000072086 12 6 0.000168500 0.000066280 0.000277679 13 1 -0.000053151 0.000005557 0.000068388 14 1 0.000068723 -0.000025976 0.000072240 15 6 0.000746774 0.000018481 0.000009203 16 6 0.000746647 -0.000018582 0.000008467 17 8 0.000837702 0.000218344 -0.000776135 18 8 0.000835301 -0.000219511 -0.000776333 19 8 0.002096528 -0.000000412 -0.002656512 20 1 0.000044183 -0.000022287 0.000058978 21 1 0.000044173 0.000022473 0.000058898 22 1 -0.000610098 -0.000134198 -0.000105678 23 1 -0.000609825 0.000134335 -0.000105578 ------------------------------------------------------------------- Cartesian Forces: Max 0.002985418 RMS 0.000733422 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 = 0.25339 NET REACTION COORDINATE UP TO THIS POINT = 4.90150 # 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 -0.971960 0.671989 1.437335 2 6 0 -1.143789 1.289297 0.076692 3 6 0 -1.143879 -1.289284 0.076526 4 6 0 -0.972020 -0.672169 1.437251 5 6 0 0.002251 0.774392 -0.809638 6 6 0 0.002231 -0.774348 -0.809696 7 1 0 -1.134471 -2.406895 0.113522 8 1 0 -1.134289 2.406903 0.113841 9 6 0 -2.454621 -0.762628 -0.520588 10 1 0 -2.572565 -1.152908 -1.563112 11 1 0 -3.311889 -1.150606 0.085879 12 6 0 -2.454577 0.762824 -0.520473 13 1 0 -2.572516 1.153268 -1.562937 14 1 0 -3.311810 1.150765 0.086066 15 6 0 1.344290 1.141732 -0.216789 16 6 0 1.344245 -1.141751 -0.216819 17 8 0 1.881852 2.210396 0.021485 18 8 0 1.881778 -2.210432 0.021443 19 8 0 2.076871 -0.000026 0.119389 20 1 0 -0.085880 1.191005 -1.844309 21 1 0 -0.085852 -1.190880 -1.844404 22 1 0 -0.855189 1.315772 2.313865 23 1 0 -0.855310 -1.316074 2.313700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503976 0.000000 3 C 2.393313 2.578581 0.000000 4 C 1.344158 2.393319 1.503975 0.000000 5 C 2.451215 1.537568 2.521439 2.844337 0.000000 6 C 2.844307 2.521443 1.537568 2.451199 1.548739 7 H 3.355356 3.696387 1.118263 2.188132 3.502134 8 H 2.188130 1.118263 3.696387 3.355359 2.193086 9 C 2.844269 2.507074 1.533609 2.457524 2.912421 10 H 3.859386 3.270279 2.179026 3.434390 3.303314 11 H 3.259379 3.264027 2.172461 2.744102 3.935872 12 C 2.457523 1.533606 2.507086 2.844269 2.473813 13 H 3.434391 2.179025 3.270306 3.859396 2.709322 14 H 2.744094 2.172462 3.264024 3.259357 3.453540 15 C 2.884752 2.509670 3.490968 3.375112 1.512441 16 C 3.375008 3.490910 2.509697 2.884708 2.413294 17 O 3.537735 3.163222 4.626644 4.296296 2.507144 18 O 4.296151 4.626577 3.163250 3.537645 3.623878 19 O 3.388798 3.469413 3.469474 3.388846 2.401429 20 H 3.438561 2.195241 3.310710 3.876249 1.118874 21 H 3.876245 3.310759 2.195240 3.438549 2.222791 22 H 1.093800 2.255866 3.446062 2.175778 3.283986 23 H 2.175780 3.446068 2.255868 1.093799 3.854958 6 7 8 9 10 6 C 0.000000 7 H 2.193087 0.000000 8 H 3.502135 4.813798 0.000000 9 C 2.473832 2.201932 3.491662 0.000000 10 H 2.709339 2.540019 4.189637 1.119413 0.000000 11 H 3.453551 2.513996 4.171162 1.119481 1.807145 12 C 2.912464 3.491668 2.201934 1.525451 2.184272 13 H 3.303391 4.189659 2.540016 2.184273 2.306176 14 H 3.935900 4.171151 2.514011 2.182630 2.927999 15 C 2.413301 4.341211 2.802378 4.260353 4.734946 16 C 1.512445 2.802454 4.341130 3.829804 4.141743 17 O 3.623883 5.515981 3.023945 5.285613 5.802119 18 O 2.507155 3.024043 5.515884 4.603726 4.844620 19 O 2.401438 4.013199 4.013089 4.639564 5.077125 20 H 2.222791 4.228183 2.532177 3.343629 3.428790 21 H 1.118874 2.532147 4.228236 2.747173 2.502861 22 H 3.854919 4.333331 2.471553 3.861613 4.906599 23 H 3.283968 2.471559 4.333332 3.301104 4.243260 11 12 13 14 15 11 H 0.000000 12 C 2.182627 0.000000 13 H 2.927986 1.119413 0.000000 14 H 2.301371 1.119480 1.807145 0.000000 15 C 5.198695 3.829777 4.141692 4.665947 0.000000 16 C 4.665972 4.260359 4.734993 5.198674 2.283483 17 O 6.186713 4.603672 4.844512 5.301047 1.219750 18 O 5.301091 5.285631 5.802195 6.186693 3.403329 19 O 5.510326 4.639546 5.077116 5.510291 1.397606 20 H 4.428984 2.747109 2.502789 3.759600 2.167173 21 H 3.759645 3.343742 3.428958 4.429088 3.183633 22 H 4.133077 3.301102 4.243255 3.320437 3.357410 23 H 3.320444 3.861607 4.906604 4.133043 4.157213 16 17 18 19 20 16 C 0.000000 17 O 3.403336 0.000000 18 O 1.219750 4.420827 0.000000 19 O 1.397609 2.221167 2.221159 0.000000 20 H 3.183666 2.896949 4.349997 3.154704 0.000000 21 H 2.167170 4.349951 2.896970 3.154677 2.381885 22 H 4.157077 3.680590 5.017997 3.891532 4.230581 23 H 3.357373 5.018196 3.680485 3.891615 4.915945 21 22 23 21 H 0.000000 22 H 4.915932 0.000000 23 H 4.230552 2.631846 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3093980 0.9027972 0.6703274 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6063271883 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159299256979 A.U. after 11 cycles Convg = 0.7716D-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 -0.002085431 0.000062496 0.000635548 2 6 -0.000126821 0.000004884 0.000441788 3 6 -0.000125679 -0.000004593 0.000442112 4 6 -0.002084600 -0.000061294 0.000635499 5 6 0.000173369 -0.000026889 0.000916632 6 6 0.000173486 0.000027752 0.000916149 7 1 -0.000000403 0.000002743 0.000032475 8 1 -0.000000608 -0.000002707 0.000032386 9 6 0.000042991 -0.000020766 -0.000207091 10 1 0.000023526 -0.000004787 -0.000016529 11 1 -0.000009669 0.000002197 -0.000031794 12 6 0.000042063 0.000019410 -0.000206745 13 1 0.000023324 0.000004699 -0.000016463 14 1 -0.000009736 -0.000002437 -0.000031686 15 6 0.000617698 -0.000011591 -0.000112964 16 6 0.000617536 0.000011632 -0.000113616 17 8 0.000882546 0.000054932 -0.000607226 18 8 0.000880668 -0.000055654 -0.000607616 19 8 0.001662470 -0.000000233 -0.002178340 20 1 0.000003283 -0.000016388 0.000066583 21 1 0.000003246 0.000016515 0.000066535 22 1 -0.000351719 -0.000058855 -0.000027870 23 1 -0.000351543 0.000058936 -0.000027769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178340 RMS 0.000572705 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 = 0.25687 NET REACTION COORDINATE UP TO THIS POINT = 5.15836 # 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 -0.988476 0.671976 1.442657 2 6 0 -1.145602 1.289386 0.080556 3 6 0 -1.145684 -1.289371 0.080393 4 6 0 -0.988530 -0.672148 1.442574 5 6 0 0.003089 0.774290 -0.801415 6 6 0 0.003070 -0.774239 -0.801477 7 1 0 -1.135667 -2.406953 0.117362 8 1 0 -1.135504 2.406963 0.117673 9 6 0 -2.454165 -0.762762 -0.523446 10 1 0 -2.567926 -1.153229 -1.566264 11 1 0 -3.313836 -1.150532 0.079774 12 6 0 -2.454128 0.762948 -0.523331 13 1 0 -2.567894 1.153579 -1.566085 14 1 0 -3.313763 1.150671 0.079969 15 6 0 1.348862 1.141858 -0.217700 16 6 0 1.348816 -1.141876 -0.217736 17 8 0 1.887828 2.210493 0.017543 18 8 0 1.887743 -2.210533 0.017496 19 8 0 2.087272 -0.000028 0.105716 20 1 0 -0.086387 1.189315 -1.837109 21 1 0 -0.086364 -1.189179 -1.837208 22 1 0 -0.885113 1.315664 2.320825 23 1 0 -0.885220 -1.315954 2.320662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503729 0.000000 3 C 2.393191 2.578758 0.000000 4 C 1.344125 2.393195 1.503728 0.000000 5 C 2.455510 1.537105 2.521103 2.847978 0.000000 6 C 2.847953 2.521107 1.537104 2.455495 1.548528 7 H 3.355276 3.696536 1.118238 2.188009 3.501603 8 H 2.188008 1.118239 3.696536 3.355278 2.192428 9 C 2.841176 2.507682 1.534295 2.453882 2.911682 10 H 3.857413 3.271298 2.180088 3.432060 3.303095 11 H 3.253657 3.264114 2.172593 2.737357 3.934898 12 C 2.453878 1.534293 2.507692 2.841172 2.472928 13 H 3.432059 2.180088 3.271326 3.857422 2.708973 14 H 2.737339 2.172593 3.264103 3.253624 3.452536 15 C 2.905292 2.516560 3.496068 3.392717 1.512261 16 C 3.392624 3.496017 2.516578 2.905247 2.413163 17 O 3.559649 3.170821 4.631974 4.314367 2.507112 18 O 4.314230 4.631910 3.170832 3.559553 3.623769 19 O 3.420413 3.480617 3.480668 3.420452 2.401306 20 H 3.440678 2.193032 3.307992 3.877528 1.119336 21 H 3.877528 3.308035 2.193032 3.440668 2.221729 22 H 1.093708 2.255515 3.445815 2.175642 3.290953 23 H 2.175643 3.445819 2.255516 1.093708 3.860774 6 7 8 9 10 6 C 0.000000 7 H 2.192429 0.000000 8 H 3.501604 4.813917 0.000000 9 C 2.472941 2.202825 3.492429 0.000000 10 H 2.708976 2.541218 4.190757 1.119318 0.000000 11 H 3.452544 2.514841 4.171611 1.119497 1.807160 12 C 2.911722 3.492434 2.202826 1.525710 2.184580 13 H 3.303174 4.190783 2.541211 2.184581 2.306808 14 H 3.934921 4.171593 2.514857 2.182715 2.928192 15 C 2.413167 4.345021 2.808031 4.264279 4.735744 16 C 1.512264 2.808090 4.344951 3.834038 4.142406 17 O 3.623772 5.520171 3.031362 5.290162 5.803172 18 O 2.507120 3.031429 5.520084 4.608777 4.845532 19 O 2.401312 4.022532 4.022441 4.647823 5.079002 20 H 2.221729 4.225411 2.530708 3.338067 3.423289 21 H 1.119336 2.530683 4.225458 2.741220 2.496569 22 H 3.860742 4.333117 2.471338 3.856379 4.902729 23 H 3.290937 2.471342 4.333119 3.294929 4.238651 11 12 13 14 15 11 H 0.000000 12 C 2.182713 0.000000 13 H 2.928175 1.119318 0.000000 14 H 2.301203 1.119497 1.807160 0.000000 15 C 5.204257 3.834021 4.142373 4.672125 0.000000 16 C 4.672141 4.264284 4.735797 5.204233 2.283734 17 O 6.193356 4.608742 4.845451 5.308829 1.219756 18 O 5.308851 5.290172 5.803247 6.193323 3.403561 19 O 5.522345 4.647810 5.079005 5.522313 1.397766 20 H 4.423318 2.741167 2.496518 3.754016 2.164411 21 H 3.754049 3.338170 3.423451 4.423412 3.180631 22 H 4.123485 3.294924 4.238643 3.308625 3.385995 23 H 3.308642 3.856371 4.902732 4.123440 4.180340 16 17 18 19 20 16 C 0.000000 17 O 3.403567 0.000000 18 O 1.219756 4.421025 0.000000 19 O 1.397768 2.221250 2.221244 0.000000 20 H 3.180665 2.894833 4.346921 3.148634 0.000000 21 H 2.164410 4.346873 2.894856 3.148607 2.378495 22 H 4.180219 3.714166 5.042630 3.933551 4.235840 23 H 3.385954 5.042815 3.714050 3.933619 4.919509 21 22 23 21 H 0.000000 22 H 4.919500 0.000000 23 H 4.235815 2.631618 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3090216 0.8983954 0.6679610 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2931585716 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159613117734 A.U. after 12 cycles Convg = 0.2783D-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 -0.001490395 0.000031570 0.000534132 2 6 -0.000225379 -0.000008721 0.000445276 3 6 -0.000224639 0.000008891 0.000445593 4 6 -0.001489871 -0.000030749 0.000534179 5 6 0.000059404 -0.000010381 0.000835327 6 6 0.000059425 0.000010954 0.000835027 7 1 -0.000016367 0.000002332 0.000037310 8 1 -0.000016506 -0.000002311 0.000037236 9 6 0.000063745 -0.000012757 -0.000347393 10 1 0.000051336 -0.000000454 -0.000028281 11 1 -0.000016744 0.000000732 -0.000069375 12 6 0.000063212 0.000011775 -0.000347335 13 1 0.000051220 0.000000380 -0.000028292 14 1 -0.000016805 -0.000000867 -0.000069323 15 6 0.000437526 -0.000014202 -0.000062857 16 6 0.000437386 0.000014283 -0.000063355 17 8 0.000781977 -0.000024208 -0.000523591 18 8 0.000780718 0.000023715 -0.000524098 19 8 0.001169453 -0.000000130 -0.001773005 20 1 -0.000006601 -0.000013394 0.000062151 21 1 -0.000006636 0.000013480 0.000062125 22 1 -0.000222783 -0.000028560 0.000004240 23 1 -0.000222676 0.000028622 0.000004308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773005 RMS 0.000449904 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 = 0.25820 NET REACTION COORDINATE UP TO THIS POINT = 5.41657 # 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 -1.004004 0.671957 1.448448 2 6 0 -1.148194 1.289456 0.085248 3 6 0 -1.148269 -1.289439 0.085088 4 6 0 -1.004053 -0.672120 1.448366 5 6 0 0.003324 0.774284 -0.792326 6 6 0 0.003304 -0.774227 -0.792391 7 1 0 -1.138141 -2.406986 0.122327 8 1 0 -1.137994 2.406998 0.122629 9 6 0 -2.453384 -0.762858 -0.527685 10 1 0 -2.560383 -1.153363 -1.571180 11 1 0 -3.316884 -1.150621 0.069998 12 6 0 -2.453352 0.763034 -0.527570 13 1 0 -2.560362 1.153702 -1.571002 14 1 0 -3.316817 1.150745 0.070196 15 6 0 1.352974 1.142024 -0.218394 16 6 0 1.352927 -1.142042 -0.218434 17 8 0 1.894352 2.210264 0.013137 18 8 0 1.894258 -2.210307 0.013086 19 8 0 2.096932 -0.000029 0.091901 20 1 0 -0.087713 1.187560 -1.829093 21 1 0 -0.087695 -1.187414 -1.829196 22 1 0 -0.911254 1.315562 2.327828 23 1 0 -0.911351 -1.315840 2.327667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503466 0.000000 3 C 2.393039 2.578895 0.000000 4 C 1.344077 2.393041 1.503465 0.000000 5 C 2.458912 1.536728 2.520907 2.850894 0.000000 6 C 2.850873 2.520910 1.536728 2.458899 1.548511 7 H 3.355067 3.696642 1.118213 2.187720 3.501430 8 H 2.187719 1.118213 3.696642 3.355069 2.192146 9 C 2.839806 2.508227 1.534961 2.452258 2.910027 10 H 3.856456 3.271910 2.180781 3.430949 3.300762 11 H 3.251358 3.264571 2.173106 2.734602 3.933528 12 C 2.452253 1.534960 2.508234 2.839799 2.470926 13 H 3.430948 2.180782 3.271938 3.856463 2.706063 14 H 2.734578 2.173107 3.264555 3.251318 3.450942 15 C 2.924837 2.523842 3.501475 3.409514 1.512015 16 C 3.409430 3.501430 2.523852 2.924792 2.413107 17 O 3.581476 3.179650 4.637956 4.332294 2.507348 18 O 4.332163 4.637895 3.179647 3.581377 3.623825 19 O 3.450738 3.491942 3.491984 3.450770 2.400961 20 H 3.442050 2.190823 3.305206 3.878122 1.119808 21 H 3.878122 3.305244 2.190824 3.442042 2.220731 22 H 1.093682 2.255213 3.445589 2.175533 3.296179 23 H 2.175534 3.445592 2.255213 1.093681 3.865179 6 7 8 9 10 6 C 0.000000 7 H 2.192147 0.000000 8 H 3.501431 4.813984 0.000000 9 C 2.470935 2.203528 3.493014 0.000000 10 H 2.706058 2.542107 4.191461 1.119296 0.000000 11 H 3.450947 2.515574 4.172167 1.119471 1.807142 12 C 2.910062 3.493017 2.203529 1.525892 2.184755 13 H 3.300838 4.191488 2.542098 2.184756 2.307065 14 H 3.933546 4.172145 2.515589 2.182855 2.928348 15 C 2.413110 4.349393 2.814494 4.267623 4.734258 16 C 1.512017 2.814538 4.349333 3.837632 4.140537 17 O 3.623827 5.525118 3.040693 5.294785 5.802474 18 O 2.507354 3.040734 5.525039 4.614059 4.844673 19 O 2.400965 4.032378 4.032303 4.655231 5.078051 20 H 2.220731 4.222819 2.529691 3.330795 3.414752 21 H 1.119808 2.529671 4.222860 2.733252 2.486346 22 H 3.865152 4.332791 2.470940 3.853822 4.900762 23 H 3.296164 2.470943 4.332792 3.291913 4.236356 11 12 13 14 15 11 H 0.000000 12 C 2.182854 0.000000 13 H 2.928329 1.119296 0.000000 14 H 2.301366 1.119471 1.807142 0.000000 15 C 5.210275 3.837622 4.140517 4.678708 0.000000 16 C 4.678718 4.267627 4.734312 5.210249 2.284067 17 O 6.201271 4.614040 4.844614 5.318093 1.219767 18 O 5.318099 5.294788 5.802545 6.201229 3.403630 19 O 5.534776 4.655222 5.078063 5.534748 1.397870 20 H 4.416014 2.733209 2.486312 3.746433 2.161483 21 H 3.746458 3.330887 3.414904 4.416096 3.177499 22 H 4.119091 3.291906 4.236346 3.303150 3.411757 23 H 3.303174 3.853811 4.900765 4.119040 4.201272 16 17 18 19 20 16 C 0.000000 17 O 3.403633 0.000000 18 O 1.219767 4.420571 0.000000 19 O 1.397872 2.220954 2.220950 0.000000 20 H 3.177532 2.892804 4.343654 3.142175 0.000000 21 H 2.161482 4.343606 2.892828 3.142148 2.374974 22 H 4.201164 3.745625 5.065637 3.972320 4.239645 23 H 3.411714 5.065809 3.745504 3.972376 4.921793 21 22 23 21 H 0.000000 22 H 4.921787 0.000000 23 H 4.239624 2.631402 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086426 0.8940396 0.6656906 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.9916970307 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159854088712 A.U. after 12 cycles Convg = 0.2881D-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=1.10D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001070771 0.000020473 0.000407080 2 6 -0.000207391 -0.000009856 0.000366126 3 6 -0.000206931 0.000009966 0.000366408 4 6 -0.001070447 -0.000019897 0.000407162 5 6 0.000027864 -0.000005573 0.000665430 6 6 0.000027850 0.000005914 0.000665267 7 1 -0.000016841 0.000002175 0.000031735 8 1 -0.000016930 -0.000002162 0.000031677 9 6 0.000070969 -0.000013173 -0.000314322 10 1 0.000050600 0.000002816 -0.000017132 11 1 -0.000006835 0.000002488 -0.000070414 12 6 0.000070698 0.000012531 -0.000314448 13 1 0.000050553 -0.000002881 -0.000017172 14 1 -0.000006876 -0.000002558 -0.000070418 15 6 0.000316387 -0.000012896 -0.000030516 16 6 0.000316273 0.000012940 -0.000030885 17 8 0.000608172 -0.000042790 -0.000440430 18 8 0.000607489 0.000042460 -0.000440989 19 8 0.000772492 -0.000000079 -0.001309997 20 1 -0.000006641 -0.000010129 0.000049993 21 1 -0.000006670 0.000010180 0.000049984 22 1 -0.000151538 -0.000017760 0.000007905 23 1 -0.000151476 0.000017809 0.000007956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309997 RMS 0.000336016 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 = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 5.67528 # 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 -1.019224 0.671935 1.454403 2 6 0 -1.151023 1.289533 0.090281 3 6 0 -1.151091 -1.289514 0.090126 4 6 0 -1.019268 -0.672090 1.454324 5 6 0 0.003377 0.774308 -0.782873 6 6 0 0.003358 -0.774248 -0.782939 7 1 0 -1.141022 -2.407023 0.127744 8 1 0 -1.140889 2.407036 0.128036 9 6 0 -2.452342 -0.762942 -0.532408 10 1 0 -2.551609 -1.153427 -1.576670 11 1 0 -3.320169 -1.150761 0.058844 12 6 0 -2.452313 0.763109 -0.532296 13 1 0 -2.551592 1.153752 -1.576498 14 1 0 -3.320108 1.150876 0.059037 15 6 0 1.356884 1.142203 -0.218933 16 6 0 1.356836 -1.142221 -0.218978 17 8 0 1.901150 2.209945 0.008137 18 8 0 1.901051 -2.209991 0.008078 19 8 0 2.105913 -0.000030 0.078617 20 1 0 -0.089266 1.185778 -1.820732 21 1 0 -0.089254 -1.185626 -1.820837 22 1 0 -0.936169 1.315456 2.334814 23 1 0 -0.936256 -1.315722 2.334657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503205 0.000000 3 C 2.392891 2.579047 0.000000 4 C 1.344026 2.392893 1.503205 0.000000 5 C 2.462031 1.536390 2.520771 2.853580 0.000000 6 C 2.853562 2.520773 1.536390 2.462020 1.548556 7 H 3.354824 3.696759 1.118187 2.187380 3.501392 8 H 2.187380 1.118187 3.696759 3.354825 2.192009 9 C 2.839035 2.508750 1.535605 2.451338 2.907994 10 H 3.855848 3.272373 2.181325 3.430259 3.297610 11 H 3.250255 3.265152 2.173737 2.733246 3.931964 12 C 2.451333 1.535604 2.508755 2.839027 2.468467 13 H 3.430257 2.181326 3.272398 3.855853 2.702164 14 H 2.733221 2.173737 3.265134 3.250214 3.449082 15 C 2.943993 2.531189 3.506951 3.426010 1.511739 16 C 3.425935 3.506911 2.531194 2.943949 2.413071 17 O 3.603574 3.188992 4.644256 4.350451 2.507646 18 O 4.350329 4.644199 3.188978 3.603475 3.623922 19 O 3.480058 3.502962 3.502996 3.480085 2.400505 20 H 3.443162 2.188621 3.302411 3.878475 1.120286 21 H 3.878476 3.302444 2.188622 3.443156 2.219751 22 H 1.093682 2.254941 3.445386 2.175433 3.300842 23 H 2.175433 3.445388 2.254942 1.093682 3.869125 6 7 8 9 10 6 C 0.000000 7 H 2.192009 0.000000 8 H 3.501392 4.814060 0.000000 9 C 2.468472 2.204170 3.493545 0.000000 10 H 2.702155 2.542889 4.192023 1.119293 0.000000 11 H 3.449085 2.516272 4.172765 1.119422 1.807097 12 C 2.908024 3.493547 2.204171 1.526051 2.184877 13 H 3.297679 4.192048 2.542880 2.184878 2.307180 14 H 3.931977 4.172742 2.516286 2.183007 2.928471 15 C 2.413073 4.353933 2.821181 4.270603 4.731775 16 C 1.511741 2.821213 4.353881 3.840825 4.137559 17 O 3.623924 5.530417 3.050775 5.299353 5.800944 18 O 2.507650 3.050795 5.530347 4.619320 4.842926 19 O 2.400507 4.042106 4.042046 4.661875 5.075708 20 H 2.219751 4.220304 2.528849 3.322863 3.405081 21 H 1.120286 2.528832 4.220339 2.724499 2.474640 22 H 3.869102 4.332433 2.470491 3.852205 4.899463 23 H 3.300829 2.470493 4.332433 3.290007 4.234877 11 12 13 14 15 11 H 0.000000 12 C 2.183006 0.000000 13 H 2.928452 1.119293 0.000000 14 H 2.301636 1.119422 1.807097 0.000000 15 C 5.216289 3.840819 4.137549 4.685253 0.000000 16 C 4.685258 4.270605 4.731825 5.216262 2.284424 17 O 6.209597 4.619312 4.842884 5.327828 1.219778 18 O 5.327822 5.299350 5.801007 6.209551 3.403654 19 O 5.546796 4.661869 5.075724 5.546771 1.397954 20 H 4.408055 2.724464 2.474616 3.738059 2.158474 21 H 3.738078 3.322943 3.405217 4.408127 3.174303 22 H 4.116518 3.290000 4.234867 3.299911 3.436529 23 H 3.299936 3.852192 4.899464 4.116467 4.221458 16 17 18 19 20 16 C 0.000000 17 O 3.403656 0.000000 18 O 1.219778 4.419936 0.000000 19 O 1.397955 2.220559 2.220557 0.000000 20 H 3.174335 2.890577 4.340180 3.135679 0.000000 21 H 2.158474 4.340133 2.890600 3.135654 2.371404 22 H 4.221363 3.776760 5.088447 4.009388 4.242949 23 H 3.436485 5.088605 3.776639 4.009433 4.923632 21 22 23 21 H 0.000000 22 H 4.923627 0.000000 23 H 4.242931 2.631177 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3082392 0.8897589 0.6634797 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6989258499 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160026363394 A.U. after 12 cycles Convg = 0.2893D-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 -0.000714998 0.000017786 0.000269882 2 6 -0.000152267 -0.000011870 0.000258629 3 6 -0.000152003 0.000011949 0.000258884 4 6 -0.000714800 -0.000017363 0.000269978 5 6 0.000024391 -0.000004765 0.000463358 6 6 0.000024369 0.000004915 0.000463291 7 1 -0.000012407 0.000002316 0.000022336 8 1 -0.000012456 -0.000002306 0.000022289 9 6 0.000059020 -0.000013084 -0.000218683 10 1 0.000037565 0.000004172 -0.000003410 11 1 0.000003249 0.000003758 -0.000054781 12 6 0.000058913 0.000012717 -0.000218900 13 1 0.000037559 -0.000004231 -0.000003446 14 1 0.000003236 -0.000003788 -0.000054822 15 6 0.000220622 -0.000009440 -0.000009731 16 6 0.000220563 0.000009423 -0.000009997 17 8 0.000415427 -0.000041220 -0.000341723 18 8 0.000415170 0.000041015 -0.000342303 19 8 0.000445725 -0.000000046 -0.000838802 20 1 -0.000003586 -0.000006752 0.000035101 21 1 -0.000003609 0.000006777 0.000035102 22 1 -0.000099861 -0.000014560 -0.000001147 23 1 -0.000099822 0.000014597 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838802 RMS 0.000225157 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.93408 # 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 -1.034480 0.671915 1.460385 2 6 0 -1.153912 1.289612 0.095443 3 6 0 -1.153974 -1.289592 0.095294 4 6 0 -1.034520 -0.672060 1.460308 5 6 0 0.003435 0.774334 -0.773220 6 6 0 0.003414 -0.774271 -0.773287 7 1 0 -1.144008 -2.407061 0.133314 8 1 0 -1.143887 2.407076 0.133594 9 6 0 -2.451151 -0.763022 -0.537232 10 1 0 -2.542421 -1.153478 -1.582233 11 1 0 -3.323401 -1.150908 0.047320 12 6 0 -2.451123 0.763181 -0.537127 13 1 0 -2.542403 1.153786 -1.582072 14 1 0 -3.323344 1.151019 0.047500 15 6 0 1.360729 1.142381 -0.219298 16 6 0 1.360681 -1.142399 -0.219350 17 8 0 1.908269 2.209623 0.002252 18 8 0 1.908168 -2.209673 0.002181 19 8 0 2.114197 -0.000031 0.066490 20 1 0 -0.090768 1.183985 -1.812180 21 1 0 -0.090764 -1.183829 -1.812286 22 1 0 -0.960973 1.315353 2.341714 23 1 0 -0.961052 -1.315603 2.341564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502957 0.000000 3 C 2.392752 2.579204 0.000000 4 C 1.343975 2.392753 1.502956 0.000000 5 C 2.465106 1.536079 2.520656 2.856231 0.000000 6 C 2.856215 2.520656 1.536078 2.465096 1.548606 7 H 3.354580 3.696880 1.118160 2.187036 3.501386 8 H 2.187036 1.118160 3.696880 3.354580 2.191918 9 C 2.838393 2.509266 1.536240 2.450569 2.905881 10 H 3.855317 3.272804 2.181836 3.429663 3.294290 11 H 3.249399 3.265752 2.174384 2.732180 3.930353 12 C 2.450564 1.536240 2.509268 2.838385 2.465911 13 H 3.429661 2.181837 3.272825 3.855321 2.698058 14 H 2.732158 2.174384 3.265736 3.249363 3.447163 15 C 2.963055 2.538534 3.512434 3.442454 1.511468 16 C 3.442389 3.512400 2.538535 2.963015 2.413039 17 O 3.626357 3.198759 4.650860 4.369214 2.507949 18 O 4.369106 4.650809 3.198740 3.626265 3.624025 19 O 3.508364 3.513481 3.513508 3.508385 2.400015 20 H 3.444196 2.186426 3.299613 3.878756 1.120770 21 H 3.878757 3.299640 2.186427 3.444191 2.218769 22 H 1.093690 2.254689 3.445198 2.175338 3.305390 23 H 2.175339 3.445199 2.254689 1.093690 3.872977 6 7 8 9 10 6 C 0.000000 7 H 2.191918 0.000000 8 H 3.501386 4.814136 0.000000 9 C 2.465915 2.204794 3.494061 0.000000 10 H 2.698048 2.543645 4.192553 1.119291 0.000000 11 H 3.447165 2.516956 4.173364 1.119364 1.807036 12 C 2.905905 3.494063 2.204795 1.526203 2.184986 13 H 3.294347 4.192575 2.543637 2.184987 2.307264 14 H 3.930363 4.173344 2.516967 2.183159 2.928580 15 C 2.413040 4.358506 2.827912 4.273414 4.728968 16 C 1.511469 2.827934 4.358464 3.843831 4.134220 17 O 3.624026 5.536005 3.061356 5.303980 5.799111 18 O 2.507951 3.061362 5.535945 4.624654 4.840832 19 O 2.400016 4.051439 4.051392 4.667873 5.072752 20 H 2.218769 4.217804 2.528052 3.314775 3.395175 21 H 1.120770 2.528038 4.217833 2.715560 2.462614 22 H 3.872958 4.332077 2.470043 3.850793 4.898313 23 H 3.305379 2.470044 4.332078 3.288345 4.233579 11 12 13 14 15 11 H 0.000000 12 C 2.183159 0.000000 13 H 2.928564 1.119291 0.000000 14 H 2.301927 1.119365 1.807036 0.000000 15 C 5.222196 3.843829 4.134214 4.691673 0.000000 16 C 4.691674 4.273414 4.729011 5.222171 2.284780 17 O 6.218165 4.624654 4.840801 5.337834 1.219792 18 O 5.337821 5.303973 5.799163 6.218121 3.403676 19 O 5.558089 4.667868 5.072768 5.558069 1.398032 20 H 4.399929 2.715531 2.462595 3.729483 2.155423 21 H 3.729499 3.314842 3.395288 4.399988 3.171072 22 H 4.114335 3.288339 4.233571 3.297154 3.461070 23 H 3.297176 3.850782 4.898313 4.114290 4.241505 16 17 18 19 20 16 C 0.000000 17 O 3.403677 0.000000 18 O 1.219792 4.419297 0.000000 19 O 1.398033 2.220159 2.220158 0.000000 20 H 3.171101 2.887949 4.336424 3.129404 0.000000 21 H 2.155424 4.336381 2.887970 3.129381 2.367814 22 H 4.241424 3.808590 5.111868 4.045189 4.246099 23 H 3.461029 5.112006 3.808477 4.045225 4.925335 21 22 23 21 H 0.000000 22 H 4.925332 0.000000 23 H 4.246084 2.630956 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3078285 0.8855124 0.6612821 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4104490472 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160131244344 A.U. after 11 cycles Convg = 0.9073D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.09D-03 Max=2.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.16D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.09D-07 Max=5.81D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.97D-08 Max=5.43D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.92 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 -0.000374821 0.000017844 0.000131826 2 6 -0.000089473 -0.000014310 0.000144584 3 6 -0.000089343 0.000014372 0.000144812 4 6 -0.000374714 -0.000017514 0.000131928 5 6 0.000024581 -0.000003999 0.000252502 6 6 0.000024576 0.000004019 0.000252502 7 1 -0.000006954 0.000002480 0.000012003 8 1 -0.000006974 -0.000002472 0.000011963 9 6 0.000037125 -0.000011835 -0.000109380 10 1 0.000020866 0.000004565 0.000008673 11 1 0.000011059 0.000004371 -0.000033952 12 6 0.000037099 0.000011656 -0.000109597 13 1 0.000020878 -0.000004614 0.000008658 14 1 0.000011076 -0.000004386 -0.000034008 15 6 0.000132237 -0.000000411 0.000005703 16 6 0.000132221 0.000000317 0.000005526 17 8 0.000215240 -0.000039720 -0.000218947 18 8 0.000215249 0.000039630 -0.000219507 19 8 0.000166149 -0.000000027 -0.000395893 20 1 -0.000000236 -0.000003386 0.000019419 21 1 -0.000000250 0.000003392 0.000019428 22 1 -0.000052805 -0.000013826 -0.000014141 23 1 -0.000052786 0.000013854 -0.000014101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395893 RMS 0.000117512 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 = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 6.19283 # 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 -1.049799 0.671905 1.466307 2 6 0 -1.156836 1.289692 0.100636 3 6 0 -1.156891 -1.289666 0.100506 4 6 0 -1.049833 -0.672023 1.466240 5 6 0 0.003550 0.774353 -0.763429 6 6 0 0.003527 -0.774291 -0.763494 7 1 0 -1.147051 -2.407095 0.138918 8 1 0 -1.146945 2.407116 0.139161 9 6 0 -2.449898 -0.763101 -0.542002 10 1 0 -2.533174 -1.153541 -1.587673 11 1 0 -3.326518 -1.151048 0.035823 12 6 0 -2.449870 0.763248 -0.541916 13 1 0 -2.533148 1.153811 -1.587541 14 1 0 -3.326469 1.151161 0.035967 15 6 0 1.364471 1.142555 -0.219276 16 6 0 1.364425 -1.142579 -0.219341 17 8 0 1.916084 2.209332 -0.005580 18 8 0 1.915990 -2.209389 -0.005687 19 8 0 2.121162 -0.000035 0.057436 20 1 0 -0.092056 1.182205 -1.803489 21 1 0 -0.092070 -1.182054 -1.803590 22 1 0 -0.985824 1.315266 2.348447 23 1 0 -0.985889 -1.315475 2.348315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502722 0.000000 3 C 2.392623 2.579358 0.000000 4 C 1.343928 2.392623 1.502722 0.000000 5 C 2.468150 1.535799 2.520553 2.858854 0.000000 6 C 2.858844 2.520553 1.535799 2.468144 1.548645 7 H 3.354349 3.696997 1.118132 2.186712 3.501389 8 H 2.186712 1.118132 3.696997 3.354350 2.191854 9 C 2.837750 2.509771 1.536865 2.449798 2.903826 10 H 3.854795 3.273237 2.182346 3.429073 3.291068 11 H 3.248521 3.266333 2.175013 2.731090 3.928782 12 C 2.449796 1.536865 2.509773 2.837745 2.463425 13 H 3.429072 2.182347 3.273250 3.854798 2.694065 14 H 2.731077 2.175013 3.266324 3.248500 3.445293 15 C 2.981845 2.545777 3.517844 3.458687 1.511218 16 C 3.458647 3.517823 2.545776 2.981819 2.413015 17 O 3.650561 3.209339 4.658049 4.389205 2.508243 18 O 4.389138 4.658018 3.209325 3.650502 3.624130 19 O 3.534320 3.522858 3.522874 3.534332 2.399536 20 H 3.445177 2.184262 3.296850 3.878998 1.121253 21 H 3.878999 3.296866 2.184263 3.445174 2.217793 22 H 1.093699 2.254452 3.445021 2.175247 3.309868 23 H 2.175248 3.445022 2.254452 1.093699 3.876768 6 7 8 9 10 6 C 0.000000 7 H 2.191853 0.000000 8 H 3.501389 4.814210 0.000000 9 C 2.463427 2.205397 3.494559 0.000000 10 H 2.694059 2.544376 4.193073 1.119288 0.000000 11 H 3.445294 2.517610 4.173936 1.119307 1.806970 12 C 2.903839 3.494560 2.205397 1.526350 2.185093 13 H 3.291101 4.193086 2.544372 2.185093 2.307352 14 H 3.928788 4.173924 2.517616 2.183306 2.928681 15 C 2.413015 4.363033 2.834572 4.276106 4.726120 16 C 1.511219 2.834583 4.363007 3.846709 4.130827 17 O 3.624130 5.542118 3.072819 5.308946 5.797227 18 O 2.508245 3.072819 5.542082 4.630373 4.838653 19 O 2.399537 4.059777 4.059751 4.672920 5.069498 20 H 2.217793 4.215333 2.527269 3.306809 3.385461 21 H 1.121253 2.527260 4.215351 2.706747 2.450801 22 H 3.876756 4.331741 2.469624 3.849392 4.897177 23 H 3.309861 2.469624 4.331741 3.286696 4.232295 11 12 13 14 15 11 H 0.000000 12 C 2.183306 0.000000 13 H 2.928672 1.119288 0.000000 14 H 2.302209 1.119307 1.806970 0.000000 15 C 5.227912 3.846709 4.130824 4.697886 0.000000 16 C 4.697886 4.276106 4.726145 5.227897 2.285134 17 O 6.227258 4.630375 4.838635 5.348440 1.219818 18 O 5.348430 5.308941 5.797258 6.227231 3.403722 19 O 5.567990 4.672918 5.069507 5.567979 1.398092 20 H 4.391912 2.706729 2.450789 3.721020 2.152388 21 H 3.721029 3.306849 3.385529 4.391947 3.167865 22 H 4.112150 3.286693 4.232290 3.294406 3.485242 23 H 3.294419 3.849385 4.897177 4.112124 4.261294 16 17 18 19 20 16 C 0.000000 17 O 3.403722 0.000000 18 O 1.219818 4.418721 0.000000 19 O 1.398092 2.219759 2.219758 0.000000 20 H 3.167883 2.884458 4.332119 3.123951 0.000000 21 H 2.152389 4.332092 2.884471 3.123937 2.364259 22 H 4.261245 3.842118 5.136698 4.078248 4.249130 23 H 3.485216 5.136782 3.842046 4.078269 4.926949 21 22 23 21 H 0.000000 22 H 4.926947 0.000000 23 H 4.249121 2.630740 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074233 0.8812880 0.6590803 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1260415076 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160170389082 A.U. after 11 cycles Convg = 0.9913D-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 -0.000041042 0.000018164 -0.000000886 2 6 -0.000026298 -0.000016571 0.000031346 3 6 -0.000026252 0.000016619 0.000031510 4 6 -0.000040989 -0.000017953 -0.000000809 5 6 0.000020585 -0.000000717 0.000040506 6 6 0.000020646 0.000000667 0.000040527 7 1 -0.000001372 0.000002589 0.000001751 8 1 -0.000001369 -0.000002582 0.000001721 9 6 0.000011745 -0.000010082 -0.000002818 10 1 0.000003830 0.000004627 0.000019029 11 1 0.000017199 0.000004632 -0.000012537 12 6 0.000011738 0.000010031 -0.000002935 13 1 0.000003847 -0.000004667 0.000019063 14 1 0.000017266 -0.000004666 -0.000012604 15 6 0.000051049 0.000031071 0.000013873 16 6 0.000051154 -0.000031373 0.000013813 17 8 -0.000008863 -0.000056493 -0.000047554 18 8 -0.000008948 0.000056699 -0.000047986 19 8 -0.000044513 0.000000003 -0.000038191 20 1 0.000002316 -0.000000150 0.000003511 21 1 0.000002312 0.000000147 0.000003523 22 1 -0.000007026 -0.000013497 -0.000026948 23 1 -0.000007014 0.000013500 -0.000026906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056699 RMS 0.000023591 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 -1.042141 0.671908 1.463327 2 6 0 -1.155363 1.289649 0.098043 3 6 0 -1.155424 -1.289627 0.097900 4 6 0 -1.042179 -0.672044 1.463253 5 6 0 0.003503 0.774344 -0.768323 6 6 0 0.003481 -0.774281 -0.768390 7 1 0 -1.145516 -2.407075 0.136116 8 1 0 -1.145401 2.407092 0.136385 9 6 0 -2.450500 -0.763061 -0.539613 10 1 0 -2.537773 -1.153507 -1.584935 11 1 0 -3.324922 -1.150979 0.041566 12 6 0 -2.450472 0.763216 -0.539514 13 1 0 -2.537752 1.153802 -1.584782 14 1 0 -3.324869 1.151091 0.041733 15 6 0 1.362630 1.142467 -0.219367 16 6 0 1.362582 -1.142487 -0.219423 17 8 0 1.912007 2.209467 -0.001235 18 8 0 1.911907 -2.209519 -0.001317 19 8 0 2.117907 -0.000032 0.061238 20 1 0 -0.091422 1.183088 -1.807836 21 1 0 -0.091423 -1.182933 -1.807941 22 1 0 -0.973413 1.315308 2.345037 23 1 0 -0.973487 -1.315545 2.344892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502806 0.000000 3 C 2.392665 2.579276 0.000000 4 C 1.343952 2.392666 1.502806 0.000000 5 C 2.466603 1.535936 2.520601 2.857520 0.000000 6 C 2.857507 2.520601 1.535936 2.466594 1.548625 7 H 3.354447 3.696934 1.118146 2.186848 3.501384 8 H 2.186848 1.118146 3.696933 3.354447 2.191881 9 C 2.838024 2.509502 1.536528 2.450128 2.904832 10 H 3.854991 3.272993 2.182051 3.429294 3.292650 11 H 3.248909 3.266013 2.174654 2.731574 3.929530 12 C 2.450124 1.536528 2.509504 2.838017 2.464644 13 H 3.429293 2.182053 3.273011 3.854994 2.696028 14 H 2.731555 2.174654 3.265999 3.248879 3.446184 15 C 2.972509 2.542184 3.515158 3.450618 1.511322 16 C 3.450561 3.515128 2.542184 2.972472 2.413013 17 O 3.638135 3.203854 4.654312 4.378932 2.508065 18 O 4.378836 4.654267 3.203836 3.638051 3.624051 19 O 3.521827 3.518371 3.518394 3.521845 2.399695 20 H 3.444660 2.185338 3.298220 3.878851 1.121013 21 H 3.878852 3.298243 2.185339 3.444656 2.218276 22 H 1.093663 2.254495 3.445060 2.175279 3.307570 23 H 2.175279 3.445061 2.254495 1.093663 3.874823 6 7 8 9 10 6 C 0.000000 7 H 2.191881 0.000000 8 H 3.501383 4.814168 0.000000 9 C 2.464647 2.205080 3.494299 0.000000 10 H 2.696021 2.543979 4.192793 1.119268 0.000000 11 H 3.446186 2.517246 4.173629 1.119314 1.806963 12 C 2.904852 3.494300 2.205081 1.526277 2.185029 13 H 3.292699 4.192811 2.543972 2.185030 2.307310 14 H 3.929537 4.173611 2.517256 2.183223 2.928607 15 C 2.413014 4.360782 2.831264 4.274758 4.727517 16 C 1.511323 2.831281 4.360745 3.845268 4.132495 17 O 3.624052 5.538933 3.066878 5.306339 5.798124 18 O 2.508067 3.066880 5.538881 4.627375 4.839696 19 O 2.399696 4.055786 4.055746 4.670501 5.071069 20 H 2.218276 4.216556 2.527658 3.310761 3.390280 21 H 1.121013 2.527646 4.216581 2.711124 2.456670 22 H 3.874807 4.331869 2.469761 3.850014 4.897647 23 H 3.307560 2.469762 4.331869 3.287427 4.232822 11 12 13 14 15 11 H 0.000000 12 C 2.183222 0.000000 13 H 2.928594 1.119268 0.000000 14 H 2.302070 1.119314 1.806963 0.000000 15 C 5.225048 3.845267 4.132489 4.694773 0.000000 16 C 4.694772 4.274757 4.727553 5.225026 2.284955 17 O 6.222528 4.627377 4.839670 5.342927 1.219789 18 O 5.342914 5.306332 5.798169 6.222489 3.403684 19 O 5.563224 4.670497 5.071083 5.563207 1.398030 20 H 4.395871 2.711098 2.456653 3.725200 2.153869 21 H 3.725213 3.310818 3.390377 4.395922 3.169436 22 H 4.113167 3.287422 4.232815 3.295682 3.473202 23 H 3.295701 3.850004 4.897647 4.113129 4.251434 16 17 18 19 20 16 C 0.000000 17 O 3.403685 0.000000 18 O 1.219789 4.418986 0.000000 19 O 1.398031 2.219951 2.219951 0.000000 20 H 3.169462 2.886345 4.334354 3.126395 0.000000 21 H 2.153870 4.334316 2.886364 3.126375 2.366022 22 H 4.251363 3.824940 5.123949 4.062280 4.247558 23 H 3.473166 5.124071 3.824838 4.062311 4.926090 21 22 23 21 H 0.000000 22 H 4.926087 0.000000 23 H 4.247545 2.630853 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3076441 0.8834182 0.6601908 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2707993268 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160158845013 A.U. after 11 cycles Convg = 0.5729D-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 -0.000204266 0.000004355 0.000074808 2 6 -0.000043532 -0.000003161 0.000073655 3 6 -0.000043451 0.000003214 0.000073858 4 6 -0.000204193 -0.000004073 0.000074904 5 6 0.000006596 0.000000082 0.000133980 6 6 0.000006588 -0.000000099 0.000133989 7 1 -0.000003572 0.000000611 0.000006397 8 1 -0.000003584 -0.000000605 0.000006365 9 6 0.000018901 -0.000003505 -0.000061262 10 1 0.000010791 0.000001101 -0.000001044 11 1 0.000000998 0.000001004 -0.000015371 12 6 0.000018892 0.000003383 -0.000061452 13 1 0.000010802 -0.000001137 -0.000001056 14 1 0.000001009 -0.000001013 -0.000015413 15 6 0.000060668 0.000010142 0.000002716 16 6 0.000060729 -0.000010257 0.000002572 17 8 0.000126878 -0.000019471 -0.000137108 18 8 0.000126906 0.000019436 -0.000137626 19 8 0.000110804 -0.000000037 -0.000174005 20 1 -0.000000825 -0.000001937 0.000010106 21 1 -0.000000840 0.000001936 0.000010111 22 1 -0.000028157 -0.000003474 0.000000426 23 1 -0.000028141 0.000003504 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204266 RMS 0.000063371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000110 Magnitude of corrector gradient = 0.0005238497 Magnitude of analytic gradient = 0.0005263977 Magnitude of difference = 0.0000426141 Angle between gradients (degrees)= 4.6426 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 = 0.12907 NET REACTION COORDINATE UP TO THIS POINT = 6.32189 # 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 -1.057498 0.671894 1.469275 2 6 0 -1.158280 1.289731 0.103252 3 6 0 -1.158334 -1.289705 0.103123 4 6 0 -1.057530 -0.672010 1.469208 5 6 0 0.003611 0.774365 -0.758524 6 6 0 0.003587 -0.774302 -0.758590 7 1 0 -1.148545 -2.407113 0.141735 8 1 0 -1.148443 2.407134 0.141977 9 6 0 -2.449236 -0.763140 -0.544404 10 1 0 -2.528492 -1.153567 -1.590406 11 1 0 -3.328049 -1.151120 0.030030 12 6 0 -2.449209 0.763285 -0.544319 13 1 0 -2.528465 1.153832 -1.590276 14 1 0 -3.328002 1.151232 0.030170 15 6 0 1.366416 1.142647 -0.219457 16 6 0 1.366370 -1.142670 -0.219525 17 8 0 1.919623 2.209165 -0.008539 18 8 0 1.919526 -2.209223 -0.008648 19 8 0 2.125274 -0.000035 0.051242 20 1 0 -0.092764 1.181295 -1.799144 21 1 0 -0.092779 -1.181141 -1.799245 22 1 0 -0.998336 1.315215 2.351812 23 1 0 -0.998398 -1.315422 2.351681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502630 0.000000 3 C 2.392574 2.579435 0.000000 4 C 1.343904 2.392574 1.502630 0.000000 5 C 2.469725 1.535660 2.520504 2.860212 0.000000 6 C 2.860204 2.520503 1.535659 2.469720 1.548668 7 H 3.354241 3.697056 1.118117 2.186561 3.501390 8 H 2.186561 1.118117 3.697056 3.354241 2.191817 9 C 2.837457 2.510041 1.537202 2.449446 2.902797 10 H 3.854579 3.273478 2.182638 3.428829 3.289452 11 H 3.248109 3.266651 2.175365 2.730575 3.928011 12 C 2.449444 1.537202 2.510042 2.837452 2.462181 13 H 3.428828 2.182639 3.273489 3.854581 2.692065 14 H 2.730563 2.175365 3.266642 3.248089 3.444373 15 C 2.991452 2.549483 3.520619 3.466999 1.511113 16 C 3.466962 3.520599 2.549480 2.991426 2.413019 17 O 3.662019 3.214241 4.661371 4.398675 2.508432 18 O 4.398610 4.661340 3.214224 3.661960 3.624203 19 O 3.548569 3.528162 3.528176 3.548580 2.399348 20 H 3.445688 2.183161 3.295436 3.879128 1.121503 21 H 3.879129 3.295450 2.183162 3.445685 2.217295 22 H 1.093725 2.254385 3.444969 2.175214 3.312191 23 H 2.175214 3.444969 2.254386 1.093725 3.878738 6 7 8 9 10 6 C 0.000000 7 H 2.191817 0.000000 8 H 3.501389 4.814246 0.000000 9 C 2.462182 2.205727 3.494827 0.000000 10 H 2.692059 2.544788 4.193361 1.119301 0.000000 11 H 3.444374 2.517983 4.174253 1.119293 1.806962 12 C 2.902808 3.494828 2.205727 1.526426 2.185156 13 H 3.289482 4.193372 2.544784 2.185156 2.307398 14 H 3.928015 4.174242 2.517988 2.183388 2.928751 15 C 2.413019 4.365350 2.837971 4.277477 4.724659 16 C 1.511113 2.837978 4.365327 3.848173 4.129090 17 O 3.624203 5.544931 3.078129 5.311185 5.796205 18 O 2.508433 3.078122 5.544897 4.632956 4.837483 19 O 2.399349 4.064493 4.064470 4.675817 5.067858 20 H 2.217295 4.214066 2.526873 3.302751 3.380521 21 H 1.121503 2.526866 4.214082 2.702266 2.444805 22 H 3.878728 4.331596 2.469451 3.848732 4.896667 23 H 3.312185 2.469452 4.331596 3.285918 4.231718 11 12 13 14 15 11 H 0.000000 12 C 2.183388 0.000000 13 H 2.928742 1.119301 0.000000 14 H 2.302352 1.119293 1.806962 0.000000 15 C 5.230833 3.848174 4.129087 4.701057 0.000000 16 C 4.701055 4.277476 4.724682 5.230818 2.285317 17 O 6.231458 4.632961 4.837469 5.353343 1.219831 18 O 5.353329 5.311177 5.796233 6.231430 3.403734 19 O 5.573525 4.675815 5.067867 5.573516 1.398165 20 H 4.387836 2.702250 2.444795 3.716727 2.150839 21 H 3.716735 3.302786 3.380581 4.387868 3.166223 22 H 4.111088 3.285915 4.231713 3.293061 3.497607 23 H 3.293074 3.848726 4.896667 4.111064 4.271440 16 17 18 19 20 16 C 0.000000 17 O 3.403734 0.000000 18 O 1.219831 4.418389 0.000000 19 O 1.398165 2.219557 2.219557 0.000000 20 H 3.166241 2.883138 4.330219 3.120763 0.000000 21 H 2.150840 4.330193 2.883152 3.120749 2.362436 22 H 4.271394 3.858093 5.148530 4.096272 4.250697 23 H 3.497580 5.148611 3.858020 4.096290 4.927790 21 22 23 21 H 0.000000 22 H 4.927789 0.000000 23 H 4.250690 2.630637 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072270 0.8791735 0.6579786 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.9818324819 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160165467681 A.U. after 11 cycles Convg = 0.9923D-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 0.000126599 0.000027686 -0.000075634 2 6 -0.000004459 -0.000026039 -0.000016251 3 6 -0.000004465 0.000026089 -0.000016101 4 6 0.000126621 -0.000027539 -0.000075505 5 6 0.000032922 -0.000003666 -0.000057911 6 6 0.000032991 0.000003579 -0.000057841 7 1 0.000000874 0.000003950 -0.000003058 8 1 0.000000885 -0.000003940 -0.000003088 9 6 0.000002576 -0.000014099 0.000055894 10 1 -0.000004016 0.000007036 0.000034491 11 1 0.000029476 0.000007133 -0.000006776 12 6 0.000002597 0.000014116 0.000055786 13 1 -0.000003996 -0.000007073 0.000034527 14 1 0.000029554 -0.000007160 -0.000006847 15 6 0.000026564 0.000023467 0.000025372 16 6 0.000026583 -0.000023761 0.000025328 17 8 -0.000115796 -0.000062970 0.000011822 18 8 -0.000115688 0.000063156 0.000011391 19 8 -0.000231449 0.000000010 0.000166490 20 1 0.000005363 0.000001654 -0.000003266 21 1 0.000005368 -0.000001663 -0.000003248 22 1 0.000015452 -0.000020218 -0.000047790 23 1 0.000015445 0.000020254 -0.000047787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231449 RMS 0.000052893 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= -0.0000002822 Current lowest Hessian eigenvalue = 0.0001995232 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 -1.049815 0.671902 1.466290 2 6 0 -1.156824 1.289689 0.100648 3 6 0 -1.156881 -1.289665 0.100513 4 6 0 -1.049849 -0.672026 1.466220 5 6 0 0.003564 0.774354 -0.763414 6 6 0 0.003541 -0.774291 -0.763479 7 1 0 -1.147035 -2.407093 0.138926 8 1 0 -1.146927 2.407113 0.139177 9 6 0 -2.449863 -0.763100 -0.541995 10 1 0 -2.533137 -1.153539 -1.587648 11 1 0 -3.326470 -1.151049 0.035816 12 6 0 -2.449836 0.763250 -0.541905 13 1 0 -2.533112 1.153816 -1.587509 14 1 0 -3.326419 1.151161 0.035967 15 6 0 1.364509 1.142557 -0.219362 16 6 0 1.364462 -1.142579 -0.219426 17 8 0 1.915899 2.209319 -0.005141 18 8 0 1.915802 -2.209374 -0.005240 19 8 0 2.121426 -0.000034 0.056651 20 1 0 -0.092065 1.182195 -1.803479 21 1 0 -0.092074 -1.182041 -1.803581 22 1 0 -0.985862 1.315264 2.348399 23 1 0 -0.985930 -1.315483 2.348262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502694 0.000000 3 C 2.392604 2.579354 0.000000 4 C 1.343928 2.392605 1.502694 0.000000 5 C 2.468133 1.535797 2.520551 2.858839 0.000000 6 C 2.858829 2.520551 1.535797 2.468127 1.548645 7 H 3.354334 3.696993 1.118131 2.186690 3.501385 8 H 2.186690 1.118131 3.696993 3.354335 2.191849 9 C 2.837706 2.509758 1.536845 2.449748 2.903808 10 H 3.854739 3.273216 2.182315 3.429009 3.291046 11 H 3.248471 3.266308 2.174975 2.731029 3.928749 12 C 2.449744 1.536845 2.509760 2.837701 2.463405 13 H 3.429008 2.182316 3.273229 3.854741 2.694040 14 H 2.731014 2.174975 3.266297 3.248447 3.445255 15 C 2.981929 2.545815 3.517873 3.458761 1.511203 16 C 3.458716 3.517849 2.545813 2.981899 2.413006 17 O 3.650235 3.209133 4.657899 4.388931 2.508211 18 O 4.388854 4.657863 3.209116 3.650168 3.624102 19 O 3.534876 3.523101 3.523119 3.534890 2.399483 20 H 3.445152 2.184254 3.296833 3.878971 1.121256 21 H 3.878972 3.296851 2.184255 3.445149 2.217786 22 H 1.093673 2.254389 3.444981 2.175236 3.309822 23 H 2.175237 3.444982 2.254389 1.093673 3.876731 6 7 8 9 10 6 C 0.000000 7 H 2.191849 0.000000 8 H 3.501385 4.814206 0.000000 9 C 2.463407 2.205386 3.494551 0.000000 10 H 2.694034 2.544353 4.193059 1.119270 0.000000 11 H 3.445257 2.517581 4.173919 1.119289 1.806936 12 C 2.903823 3.494552 2.205386 1.526350 2.185085 13 H 3.291084 4.193073 2.544348 2.185085 2.307355 14 H 3.928755 4.173906 2.517589 2.183297 2.928662 15 C 2.413007 4.363054 2.834601 4.276103 4.726087 16 C 1.511204 2.834613 4.363025 3.846704 4.130790 17 O 3.624102 5.541983 3.072597 5.308801 5.797159 18 O 2.508213 3.072596 5.541942 4.630210 4.838580 19 O 2.399484 4.059992 4.059963 4.673043 5.069442 20 H 2.217786 4.215315 2.527266 3.306770 3.385420 21 H 1.121256 2.527257 4.215335 2.706710 2.450760 22 H 3.876718 4.331707 2.469562 3.849321 4.897091 23 H 3.309815 2.469562 4.331708 3.286612 4.232194 11 12 13 14 15 11 H 0.000000 12 C 2.183297 0.000000 13 H 2.928652 1.119270 0.000000 14 H 2.302210 1.119289 1.806936 0.000000 15 C 5.227908 3.846704 4.130787 4.697880 0.000000 16 C 4.697879 4.276102 4.726115 5.227891 2.285136 17 O 6.227052 4.630213 4.838561 5.348204 1.219796 18 O 5.348191 5.308794 5.797194 6.227020 3.403706 19 O 5.568199 4.673040 5.069453 5.568186 1.398077 20 H 4.391857 2.706690 2.450747 3.720964 2.152348 21 H 3.720975 3.306815 3.385495 4.391896 3.167829 22 H 4.112077 3.286608 4.232188 3.294310 3.485322 23 H 3.294325 3.849314 4.897091 4.112047 4.261363 16 17 18 19 20 16 C 0.000000 17 O 3.403707 0.000000 18 O 1.219796 4.418693 0.000000 19 O 1.398078 2.219752 2.219751 0.000000 20 H 3.167849 2.884600 4.332197 3.123665 0.000000 21 H 2.152349 4.332166 2.884616 3.123649 2.364236 22 H 4.261307 3.841705 5.136375 4.078891 4.249078 23 H 3.485292 5.136471 3.841622 4.078915 4.926900 21 22 23 21 H 0.000000 22 H 4.926898 0.000000 23 H 4.249069 2.630746 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074426 0.8813046 0.6590882 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1282634715 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160170336286 A.U. after 11 cycles Convg = 0.4562D-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 -0.000037290 0.000006933 0.000007730 2 6 -0.000014303 -0.000006117 0.000019322 3 6 -0.000014260 0.000006161 0.000019483 4 6 -0.000037250 -0.000006684 0.000007776 5 6 0.000008904 -0.000000936 0.000029730 6 6 0.000008901 0.000000902 0.000029758 7 1 -0.000000960 0.000000972 0.000001391 8 1 -0.000000964 -0.000000967 0.000001364 9 6 0.000006300 -0.000003873 -0.000007326 10 1 0.000002515 0.000001730 0.000006536 11 1 0.000006179 0.000001725 -0.000006058 12 6 0.000006305 0.000003804 -0.000007470 13 1 0.000002525 -0.000001757 0.000006529 14 1 0.000006194 -0.000001730 -0.000006094 15 6 0.000023041 0.000005682 0.000007153 16 6 0.000023070 -0.000005777 0.000007051 17 8 0.000020305 -0.000016529 -0.000049797 18 8 0.000020399 0.000016498 -0.000050225 19 8 -0.000020112 -0.000000026 -0.000003180 20 1 0.000000884 -0.000000267 0.000002537 21 1 0.000000875 0.000000262 0.000002544 22 1 -0.000005635 -0.000005113 -0.000009406 23 1 -0.000005623 0.000005106 -0.000009346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050225 RMS 0.000014729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040045 Magnitude of corrector gradient = 0.0000955629 Magnitude of analytic gradient = 0.0001223507 Magnitude of difference = 0.0000686062 Angle between gradients (degrees)= 33.9622 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 -1.045984 0.671905 1.464789 2 6 0 -1.156095 1.289667 0.099347 3 6 0 -1.156153 -1.289644 0.099209 4 6 0 -1.046020 -0.672035 1.464717 5 6 0 0.003546 0.774348 -0.765853 6 6 0 0.003523 -0.774285 -0.765919 7 1 0 -1.146278 -2.407082 0.137522 8 1 0 -1.146166 2.407100 0.137782 9 6 0 -2.450166 -0.763080 -0.540792 10 1 0 -2.535448 -1.153525 -1.586262 11 1 0 -3.325664 -1.151013 0.038702 12 6 0 -2.450139 0.763232 -0.540698 13 1 0 -2.535425 1.153810 -1.586117 14 1 0 -3.325611 1.151125 0.038861 15 6 0 1.363571 1.142512 -0.219352 16 6 0 1.363524 -1.142533 -0.219412 17 8 0 1.913959 2.209389 -0.003239 18 8 0 1.913860 -2.209443 -0.003330 19 8 0 2.119612 -0.000033 0.059014 20 1 0 -0.091719 1.182641 -1.805643 21 1 0 -0.091725 -1.182486 -1.805746 22 1 0 -0.979639 1.315288 2.346671 23 1 0 -0.979709 -1.315516 2.346530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502725 0.000000 3 C 2.392618 2.579311 0.000000 4 C 1.343940 2.392619 1.502725 0.000000 5 C 2.467341 1.535868 2.520575 2.858157 0.000000 6 C 2.858145 2.520575 1.535868 2.467334 1.548634 7 H 3.354379 3.696959 1.118138 2.186752 3.501383 8 H 2.186752 1.118138 3.696959 3.354379 2.191865 9 C 2.837828 2.509616 1.536666 2.449895 2.904315 10 H 3.854816 3.273084 2.182154 3.429097 3.291847 11 H 3.248645 3.266133 2.174777 2.731248 3.929117 12 C 2.449891 1.536666 2.509618 2.837822 2.464019 13 H 3.429095 2.182155 3.273100 3.854819 2.695032 14 H 2.731231 2.174777 3.266121 3.248618 3.445695 15 C 2.977206 2.544000 3.516514 3.454678 1.511250 16 C 3.454627 3.516487 2.543999 2.977174 2.413001 17 O 3.644204 3.206499 4.656105 4.383945 2.508106 18 O 4.383859 4.656064 3.206482 3.644129 3.624052 19 O 3.528272 3.520682 3.520702 3.528287 2.399543 20 H 3.444880 2.184797 3.297525 3.878888 1.121134 21 H 3.878889 3.297545 2.184798 3.444876 2.218030 22 H 1.093644 2.254386 3.444983 2.175247 3.308636 23 H 2.175248 3.444984 2.254386 1.093644 3.875726 6 7 8 9 10 6 C 0.000000 7 H 2.191865 0.000000 8 H 3.501382 4.814182 0.000000 9 C 2.464021 2.205216 3.494413 0.000000 10 H 2.695025 2.544137 4.192908 1.119253 0.000000 11 H 3.445697 2.517379 4.173751 1.119286 1.806919 12 C 2.904332 3.494414 2.205217 1.526313 2.185049 13 H 3.291890 4.192925 2.544131 2.185050 2.307335 14 H 3.929124 4.173735 2.517387 2.183251 2.928616 15 C 2.413002 4.361916 2.832933 4.275418 4.726793 16 C 1.511250 2.832947 4.361884 3.845972 4.131632 17 O 3.624052 5.540457 3.069746 5.307553 5.797617 18 O 2.508108 3.069747 5.540410 4.628775 4.839109 19 O 2.399544 4.057842 4.057807 4.671710 5.070212 20 H 2.218030 4.215933 2.527461 3.308769 3.387862 21 H 1.121134 2.527451 4.215955 2.708921 2.453731 22 H 3.875712 4.331759 2.469610 3.849611 4.897299 23 H 3.308628 2.469611 4.331760 3.286953 4.232425 11 12 13 14 15 11 H 0.000000 12 C 2.183251 0.000000 13 H 2.928605 1.119253 0.000000 14 H 2.302139 1.119286 1.806919 0.000000 15 C 5.226449 3.845971 4.131627 4.696294 0.000000 16 C 4.696294 4.275417 4.726826 5.226429 2.285045 17 O 6.224765 4.628777 4.839087 5.345539 1.219778 18 O 5.345526 5.307546 5.797657 6.224730 3.403687 19 O 5.565626 4.671707 5.070225 5.565611 1.398033 20 H 4.393853 2.708899 2.453716 3.723070 2.153090 21 H 3.723082 3.308819 3.387948 4.393898 3.168619 22 H 4.112565 3.286948 4.232418 3.294923 3.479218 23 H 3.294941 3.849603 4.897299 4.112531 4.256362 16 17 18 19 20 16 C 0.000000 17 O 3.403688 0.000000 18 O 1.219778 4.418831 0.000000 19 O 1.398033 2.219845 2.219845 0.000000 20 H 3.168642 2.885414 4.333233 3.125003 0.000000 21 H 2.153091 4.333199 2.885431 3.124985 2.365127 22 H 4.256299 3.833328 5.130162 4.070479 4.248259 23 H 3.479185 5.130271 3.833236 4.070506 4.926445 21 22 23 21 H 0.000000 22 H 4.926442 0.000000 23 H 4.248248 2.630803 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3075568 0.8823740 0.6596447 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2017741587 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160166602389 A.U. after 10 cycles Convg = 0.9615D-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 -0.000118418 -0.000004657 0.000049323 2 6 -0.000017713 0.000004942 0.000035685 3 6 -0.000017648 -0.000004895 0.000035855 4 6 -0.000118354 0.000004890 0.000049419 5 6 -0.000004126 0.000000562 0.000072695 6 6 -0.000004167 -0.000000572 0.000072723 7 1 -0.000001793 -0.000000685 0.000003541 8 1 -0.000001806 0.000000688 0.000003515 9 6 0.000008180 0.000001857 -0.000038697 10 1 0.000005698 -0.000001227 -0.000008607 11 1 -0.000006534 -0.000001264 -0.000004997 12 6 0.000008182 -0.000001970 -0.000038865 13 1 0.000005706 0.000001202 -0.000008640 14 1 -0.000006554 0.000001273 -0.000005018 15 6 0.000018315 -0.000003980 -0.000001452 16 6 0.000018328 0.000003978 -0.000001580 17 8 0.000091279 0.000009377 -0.000085513 18 8 0.000091400 -0.000009512 -0.000085961 19 8 0.000085066 -0.000000051 -0.000077105 20 1 -0.000001440 -0.000001232 0.000005321 21 1 -0.000001457 0.000001229 0.000005324 22 1 -0.000016077 0.000003368 0.000011519 23 1 -0.000016066 -0.000003324 0.000011514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118418 RMS 0.000037427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030087 Magnitude of corrector gradient = 0.0003113283 Magnitude of analytic gradient = 0.0003108892 Magnitude of difference = 0.0000422571 Angle between gradients (degrees)= 7.7879 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000016865 Current lowest Hessian eigenvalue = 0.0000054448 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 = 6.38650 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000888 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 -0.929203 0.703264 1.421632 2 6 0 -1.397961 1.361200 0.298913 3 6 0 -1.398133 -1.361204 0.298740 4 6 0 -0.929294 -0.703501 1.421547 5 6 0 0.207433 0.697861 -1.049777 6 6 0 0.207414 -0.697833 -1.049778 7 1 0 -1.238767 -2.445535 0.181556 8 1 0 -1.238449 2.445539 0.181927 9 6 0 -2.483193 -0.761303 -0.527236 10 1 0 -2.430401 -1.144841 -1.580567 11 1 0 -3.460752 -1.128099 -0.103973 12 6 0 -2.483104 0.761536 -0.527150 13 1 0 -2.430263 1.145186 -1.580438 14 1 0 -3.460620 1.128411 -0.103854 15 6 0 1.386217 1.139607 -0.254343 16 6 0 1.386201 -1.139613 -0.254375 17 8 0 1.867260 2.219808 0.046661 18 8 0 1.867218 -2.219826 0.046622 19 8 0 2.073760 -0.000013 0.208504 20 1 0 -0.239157 1.355191 -1.800236 21 1 0 -0.239139 -1.355156 -1.800286 22 1 0 -0.419602 1.251483 2.228863 23 1 0 -0.419761 -1.251891 2.228703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383153 0.000000 3 C 2.396416 2.722404 0.000000 4 C 1.406765 2.396445 1.383141 0.000000 5 C 2.720263 2.199153 2.938722 3.059969 0.000000 6 C 3.059876 2.938675 2.199169 2.720218 1.395694 7 H 3.398317 3.811869 1.102226 2.160563 3.672685 8 H 2.160561 1.102234 3.811881 3.398336 2.581094 9 C 2.891008 2.522949 1.489790 2.493130 3.105105 10 H 3.831748 3.298276 2.155037 3.385379 3.261205 11 H 3.477083 3.257919 2.114454 2.985930 4.205266 12 C 2.493142 1.489803 2.522952 2.891035 2.741566 13 H 3.385395 2.155057 3.298271 3.831770 2.727479 14 H 2.985955 2.114468 3.257932 3.477120 3.812447 15 C 2.891445 2.847251 3.783194 3.401066 1.489089 16 C 3.400925 3.783087 2.847377 2.891441 2.323461 17 O 3.465639 3.385632 4.852832 4.272793 2.504700 18 O 4.272597 4.852710 3.385751 3.465565 3.531272 19 O 3.314221 3.730136 3.730284 3.314318 2.356581 20 H 3.358810 2.397768 3.623221 3.885150 1.093030 21 H 3.885105 3.623271 2.397752 3.358746 2.231047 22 H 1.100844 2.166548 3.392496 2.175662 3.383660 23 H 2.175667 3.392523 2.166545 1.100844 3.865661 6 7 8 9 10 6 C 0.000000 7 H 2.581102 0.000000 8 H 3.672656 4.891073 0.000000 9 C 2.741614 2.210796 3.512283 0.000000 10 H 2.727567 2.493366 4.173483 1.122228 0.000000 11 H 3.812496 2.598920 4.217968 1.126638 1.800621 12 C 3.105123 3.512257 2.210841 1.522839 2.178702 13 H 3.261235 4.173435 2.493445 2.178700 2.290027 14 H 4.205284 4.217959 2.598949 2.169247 2.899950 15 C 2.323463 4.464728 2.963892 4.319752 4.641567 16 C 1.489085 2.964107 4.464578 3.897407 4.040454 17 O 3.531274 5.606338 3.116838 5.304981 5.695492 18 O 2.504697 3.117097 5.606167 4.624141 4.719414 19 O 2.356581 4.117540 4.117299 4.678321 4.979846 20 H 2.231035 4.401390 2.473138 3.337031 3.331661 21 H 1.093044 2.473031 4.401485 2.647470 2.212270 22 H 3.865549 4.304699 2.507235 3.988207 4.929243 23 H 3.383603 2.507263 4.304710 3.477590 4.308674 11 12 13 14 15 11 H 0.000000 12 C 2.169239 0.000000 13 H 2.899945 1.122228 0.000000 14 H 2.256511 1.126638 1.800616 0.000000 15 C 5.353337 3.897308 4.040306 4.849185 0.000000 16 C 4.849300 4.319757 4.641567 5.353341 2.279220 17 O 6.294354 4.624012 4.719212 5.440598 1.220180 18 O 5.440755 5.305002 5.695522 6.294378 3.407013 19 O 5.656946 4.678264 4.979760 5.656877 1.409140 20 H 4.407121 2.647353 2.212094 3.647871 2.253464 21 H 3.647990 3.337161 3.331826 4.407258 3.354931 22 H 4.511444 3.477599 4.308693 3.834645 3.072428 23 H 3.834623 3.988233 4.929265 4.511484 3.891830 16 17 18 19 20 16 C 0.000000 17 O 3.407015 0.000000 18 O 1.220180 4.439635 0.000000 19 O 1.409142 2.235272 2.235272 0.000000 20 H 3.354925 2.931823 4.541855 3.349805 0.000000 21 H 2.253448 4.541861 2.931802 3.349798 2.710347 22 H 3.891624 3.305964 4.694860 3.444553 4.034471 23 H 3.072423 4.695153 3.305850 3.444713 4.802275 21 22 23 21 H 0.000000 22 H 4.802205 0.000000 23 H 4.034358 2.503374 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2556678 0.8559249 0.6498305 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4164947826 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.522418492392E-01 A.U. after 16 cycles Convg = 0.7381D-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=6.94D-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 99.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286784 0.001932391 -0.000939462 2 6 -0.006277052 0.002244081 0.005892835 3 6 -0.006275095 -0.002252127 0.005885581 4 6 -0.000281832 -0.001922054 -0.000935716 5 6 0.005572349 -0.001774271 -0.006374530 6 6 0.005571725 0.001766466 -0.006392500 7 1 -0.000231794 -0.000039336 0.000139956 8 1 -0.000234597 0.000033148 0.000137231 9 6 0.000178350 -0.000002970 0.000147085 10 1 0.000210582 -0.000024911 0.000049633 11 1 -0.000111806 0.000072368 -0.000229049 12 6 0.000185811 0.000008654 0.000153681 13 1 0.000210764 0.000025654 0.000050302 14 1 -0.000111357 -0.000073155 -0.000228379 15 6 0.000861718 0.000022487 0.000132266 16 6 0.000859708 -0.000022014 0.000140760 17 8 -0.000240396 0.000124360 0.000113978 18 8 -0.000238717 -0.000124889 0.000112526 19 8 0.000596925 -0.000000590 0.001058972 20 1 -0.000389443 -0.000030824 0.000815604 21 1 -0.000388942 0.000037426 0.000822171 22 1 0.000409937 -0.000146846 -0.000276684 23 1 0.000409948 0.000146951 -0.000276261 ------------------------------------------------------------------- Cartesian Forces: Max 0.006392500 RMS 0.002164626 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 0.25880 # 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 -0.929993 0.707525 1.419186 2 6 0 -1.411046 1.365598 0.311814 3 6 0 -1.411213 -1.365610 0.311636 4 6 0 -0.930080 -0.707750 1.419097 5 6 0 0.219605 0.692798 -1.062628 6 6 0 0.219591 -0.692772 -1.062644 7 1 0 -1.245022 -2.447663 0.185256 8 1 0 -1.244724 2.447650 0.185592 9 6 0 -2.482953 -0.761267 -0.526940 10 1 0 -2.425130 -1.145295 -1.579677 11 1 0 -3.464148 -1.126574 -0.109728 12 6 0 -2.482861 0.761502 -0.526846 13 1 0 -2.424992 1.145655 -1.579535 14 1 0 -3.464012 1.126879 -0.109593 15 6 0 1.388018 1.139530 -0.254327 16 6 0 1.387998 -1.139536 -0.254350 17 8 0 1.866940 2.220112 0.046930 18 8 0 1.866900 -2.220131 0.046890 19 8 0 2.074694 -0.000013 0.210274 20 1 0 -0.252277 1.360591 -1.787127 21 1 0 -0.252289 -1.360538 -1.787171 22 1 0 -0.408528 1.248902 2.223465 23 1 0 -0.408685 -1.249298 2.223306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375043 0.000000 3 C 2.399193 2.731208 0.000000 4 C 1.415274 2.399202 1.375042 0.000000 5 C 2.735176 2.236240 2.963986 3.072827 0.000000 6 C 3.072760 2.963949 2.236264 2.735143 1.385570 7 H 3.402505 3.818971 1.102012 2.156120 3.683048 8 H 2.156118 1.102013 3.818973 3.402511 2.604192 9 C 2.890751 2.525084 1.488982 2.490249 3.115298 10 H 3.829041 3.303133 2.157228 3.379241 3.261986 11 H 3.481872 3.256354 2.109319 2.989016 4.217602 12 C 2.490251 1.488982 2.525092 2.890765 2.755921 13 H 3.379246 2.157235 3.303138 3.829055 2.732428 14 H 2.989026 2.109323 3.256366 3.481891 3.829587 15 C 2.891444 2.864678 3.798913 3.403876 1.489332 16 C 3.403739 3.798800 2.864792 2.891427 2.318599 17 O 3.463213 3.397874 4.865569 4.275341 2.505498 18 O 4.275158 4.865446 3.397988 3.463141 3.525587 19 O 3.315150 3.745074 3.745221 3.315239 2.354065 20 H 3.341592 2.397566 3.630442 3.875219 1.092483 21 H 3.875163 3.630464 2.397524 3.341510 2.227966 22 H 1.100854 2.161728 3.390596 2.178878 3.391490 23 H 2.178882 3.390606 2.161729 1.100854 3.868313 6 7 8 9 10 6 C 0.000000 7 H 2.604225 0.000000 8 H 3.683009 4.895313 0.000000 9 C 2.755978 2.209894 3.512558 0.000000 10 H 2.732517 2.490744 4.173582 1.122085 0.000000 11 H 3.829643 2.599388 4.217598 1.127058 1.800183 12 C 3.115323 3.512560 2.209897 1.522770 2.178913 13 H 3.262024 4.173578 2.490762 2.178914 2.290950 14 H 4.217626 4.217607 2.599387 2.168352 2.898827 15 C 2.318605 4.471475 2.972547 4.321084 4.638651 16 C 1.489333 2.972750 4.471317 3.898930 4.036889 17 O 3.525593 5.611735 3.123052 5.304669 5.691545 18 O 2.505498 3.123295 5.611561 4.623720 4.714076 19 O 2.354070 4.124576 4.124342 4.679224 4.976345 20 H 2.227966 4.402117 2.461354 3.326600 3.323220 21 H 1.092484 2.461265 4.402160 2.631192 2.193313 22 H 3.868222 4.303326 2.507817 3.988577 4.925724 23 H 3.391448 2.507825 4.303332 3.479169 4.305758 11 12 13 14 15 11 H 0.000000 12 C 2.168351 0.000000 13 H 2.898827 1.122085 0.000000 14 H 2.253452 1.127057 1.800179 0.000000 15 C 5.357206 3.898830 4.036739 4.854205 0.000000 16 C 4.854318 4.321082 4.638653 5.357200 2.279066 17 O 6.296455 4.623584 4.713865 5.444145 1.219745 18 O 5.444306 5.304689 5.691582 6.296474 3.406961 19 O 5.661299 4.679162 4.976258 5.661225 1.409233 20 H 4.394971 2.631106 2.193167 3.630976 2.255862 21 H 3.631060 3.326699 3.323364 4.395074 3.360142 22 H 4.519235 3.479170 4.305762 3.846301 3.062514 23 H 3.846292 3.988591 4.925737 4.519254 3.882436 16 17 18 19 20 16 C 0.000000 17 O 3.406962 0.000000 18 O 1.219745 4.440243 0.000000 19 O 1.409233 2.235799 2.235798 0.000000 20 H 3.360140 2.931488 4.547098 3.354944 0.000000 21 H 2.255864 4.547099 2.931491 3.354946 2.721129 22 H 3.882230 3.295195 4.685002 3.432072 4.015188 23 H 3.062499 4.685285 3.295086 3.432227 4.787437 21 22 23 21 H 0.000000 22 H 4.787357 0.000000 23 H 4.015067 2.498200 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2530556 0.8534481 0.6485451 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1581834730 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.540844853746E-01 A.U. after 13 cycles Convg = 0.6811D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.92D-03 Max=1.41D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.57D-03 Max=2.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.91D-04 Max=3.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.39D-05 Max=5.21D-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 -0.000373724 0.002572020 -0.001321570 2 6 -0.010118604 0.003586063 0.009267866 3 6 -0.010117951 -0.003585851 0.009266844 4 6 -0.000373303 -0.002569694 -0.001323984 5 6 0.009025329 -0.002642252 -0.010074051 6 6 0.009026203 0.002641928 -0.010075923 7 1 -0.000491457 -0.000150542 0.000303879 8 1 -0.000491467 0.000150420 0.000303605 9 6 0.000042910 -0.000009823 0.000350985 10 1 0.000374559 -0.000030416 0.000080842 11 1 -0.000230716 0.000117584 -0.000419347 12 6 0.000042333 0.000008807 0.000352866 13 1 0.000374358 0.000030580 0.000081106 14 1 -0.000230751 -0.000117694 -0.000418943 15 6 0.001591005 -0.000074373 -0.000108726 16 6 0.001589894 0.000073667 -0.000107913 17 8 -0.000368037 0.000314619 0.000314252 18 8 -0.000367573 -0.000315076 0.000314141 19 8 0.000985307 -0.000000480 0.001962495 20 1 -0.000615444 0.000104548 0.001017635 21 1 -0.000615590 -0.000104271 0.001017997 22 1 0.000671283 -0.000196836 -0.000391992 23 1 0.000671436 0.000197072 -0.000392063 ------------------------------------------------------------------- Cartesian Forces: Max 0.010118604 RMS 0.003438082 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 = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.51752 # 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 -0.930544 0.711055 1.417276 2 6 0 -1.424500 1.370225 0.324350 3 6 0 -1.424667 -1.370237 0.324170 4 6 0 -0.930631 -0.711277 1.417185 5 6 0 0.231859 0.688797 -1.075833 6 6 0 0.231846 -0.688771 -1.075851 7 1 0 -1.253862 -2.450571 0.190877 8 1 0 -1.253564 2.450558 0.191210 9 6 0 -2.483096 -0.761261 -0.526416 10 1 0 -2.418939 -1.145629 -1.578579 11 1 0 -3.468489 -1.124872 -0.116736 12 6 0 -2.483004 0.761495 -0.526319 13 1 0 -2.418803 1.145990 -1.578433 14 1 0 -3.468354 1.125176 -0.116597 15 6 0 1.390327 1.139382 -0.254721 16 6 0 1.390306 -1.139389 -0.254743 17 8 0 1.866584 2.220482 0.047326 18 8 0 1.866544 -2.220501 0.047286 19 8 0 2.075680 -0.000014 0.212387 20 1 0 -0.263372 1.365498 -1.775322 21 1 0 -0.263388 -1.365444 -1.775365 22 1 0 -0.397552 1.246369 2.218066 23 1 0 -0.397707 -1.246763 2.217906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368570 0.000000 3 C 2.402252 2.740462 0.000000 4 C 1.422332 2.402259 1.368569 0.000000 5 C 2.750867 2.273408 2.990604 3.086540 0.000000 6 C 3.086477 2.990569 2.273431 2.750833 1.377567 7 H 3.406533 3.826933 1.101845 2.152546 3.696966 8 H 2.152545 1.101846 3.826935 3.406538 2.629768 9 C 2.890686 2.527382 1.488160 2.488017 3.126580 10 H 3.825929 3.307502 2.158582 3.373177 3.262606 11 H 3.487834 3.255451 2.105187 2.994111 4.231056 12 C 2.488019 1.488160 2.527388 2.890697 2.770872 13 H 3.373182 2.158588 3.307507 3.825941 2.736356 14 H 2.994117 2.105189 3.255460 3.487848 3.847355 15 C 2.892314 2.883030 3.815429 3.406913 1.489732 16 C 3.406778 3.815317 2.883142 2.892295 2.314833 17 O 3.461078 3.410412 4.878754 4.277398 2.505967 18 O 4.277218 4.878632 3.410526 3.461007 3.521024 19 O 3.315835 3.760499 3.760643 3.315922 2.352370 20 H 3.326574 2.399346 3.638780 3.866566 1.091999 21 H 3.866510 3.638800 2.399300 3.326488 2.225875 22 H 1.100867 2.157805 3.389460 2.181275 3.399532 23 H 2.181278 3.389467 2.157806 1.100866 3.871881 6 7 8 9 10 6 C 0.000000 7 H 2.629804 0.000000 8 H 3.696927 4.901129 0.000000 9 C 2.770928 2.208913 3.513191 0.000000 10 H 2.736441 2.488223 4.174064 1.122008 0.000000 11 H 3.847410 2.599361 4.217159 1.127409 1.799714 12 C 3.126606 3.513194 2.208915 1.522756 2.179100 13 H 3.262649 4.174063 2.488236 2.179100 2.291619 14 H 4.231081 4.217165 2.599361 2.167332 2.897450 15 C 2.314838 4.480854 2.984660 4.323154 4.635124 16 C 1.489733 2.984862 4.480696 3.901285 4.032731 17 O 3.521029 5.619299 3.131926 5.304685 5.686824 18 O 2.505967 3.132169 5.619126 4.623622 4.707881 19 O 2.352374 4.134192 4.133958 4.680573 4.972081 20 H 2.225875 4.405609 2.454605 3.318138 3.315258 21 H 1.091999 2.454515 4.405648 2.617635 2.175648 22 H 3.871794 4.302340 2.508181 3.989016 4.921602 23 H 3.399488 2.508187 4.302344 3.480784 4.302197 11 12 13 14 15 11 H 0.000000 12 C 2.167330 0.000000 13 H 2.897449 1.122008 0.000000 14 H 2.250048 1.127409 1.799710 0.000000 15 C 5.362274 3.901187 4.032584 4.860665 0.000000 16 C 4.860776 4.323152 4.635129 5.362267 2.278771 17 O 6.299311 4.623486 4.707671 5.448681 1.219356 18 O 5.448843 5.304705 5.686864 6.299329 3.406876 19 O 5.666696 4.680511 4.971996 5.666621 1.409298 20 H 4.384704 2.617555 2.175508 3.616771 2.257892 21 H 3.616849 3.318235 3.315403 4.384804 3.364711 22 H 4.528216 3.480785 4.302201 3.859425 3.053298 23 H 3.859419 3.989027 4.921614 4.528230 3.873581 16 17 18 19 20 16 C 0.000000 17 O 3.406878 0.000000 18 O 1.219356 4.440983 0.000000 19 O 1.409299 2.236418 2.236417 0.000000 20 H 3.364709 2.930828 4.551684 3.359579 0.000000 21 H 2.257895 4.551686 2.930834 3.359582 2.730942 22 H 3.873378 3.284405 4.675212 3.419517 3.997417 23 H 3.053279 4.675491 3.284294 3.419668 4.773659 21 22 23 21 H 0.000000 22 H 4.773579 0.000000 23 H 3.997291 2.493132 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2501043 0.8506917 0.6471241 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8543352973 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.564991396669E-01 A.U. after 13 cycles Convg = 0.6484D-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 -0.000261747 0.002439423 -0.001189922 2 6 -0.011925991 0.004200472 0.010489230 3 6 -0.011925759 -0.004200171 0.010487946 4 6 -0.000261263 -0.002437497 -0.001191534 5 6 0.010514260 -0.002391862 -0.011788007 6 6 0.010514752 0.002391884 -0.011788442 7 1 -0.000771221 -0.000249391 0.000504106 8 1 -0.000771191 0.000249380 0.000503935 9 6 -0.000346967 -0.000027869 0.000606848 10 1 0.000498466 -0.000018695 0.000107551 11 1 -0.000338192 0.000140639 -0.000579849 12 6 -0.000347652 0.000027039 0.000608513 13 1 0.000498201 0.000018763 0.000107747 14 1 -0.000338245 -0.000140750 -0.000579490 15 6 0.002295655 -0.000169710 -0.000575095 16 6 0.002295217 0.000169114 -0.000574815 17 8 -0.000450430 0.000463275 0.000543652 18 8 -0.000450165 -0.000463772 0.000543628 19 8 0.001178409 -0.000000450 0.002694795 20 1 -0.000570193 0.000146811 0.000967158 21 1 -0.000570346 -0.000146766 0.000967271 22 1 0.000767126 -0.000206994 -0.000432562 23 1 0.000767274 0.000207128 -0.000432664 ------------------------------------------------------------------- Cartesian Forces: Max 0.011925991 RMS 0.003983480 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 = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.77624 # 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 -0.930856 0.713873 1.415848 2 6 0 -1.438215 1.374913 0.336501 3 6 0 -1.438382 -1.374925 0.336319 4 6 0 -0.930942 -0.714093 1.415756 5 6 0 0.244124 0.685787 -1.089248 6 6 0 0.244112 -0.685760 -1.089266 7 1 0 -1.265733 -2.454305 0.198798 8 1 0 -1.265434 2.454292 0.199129 9 6 0 -2.483741 -0.761276 -0.525631 10 1 0 -2.411768 -1.145740 -1.577249 11 1 0 -3.473849 -1.123140 -0.125114 12 6 0 -2.483651 0.761510 -0.525532 13 1 0 -2.411636 1.146102 -1.577100 14 1 0 -3.473714 1.123442 -0.124970 15 6 0 1.393231 1.139161 -0.255672 16 6 0 1.393210 -1.139169 -0.255694 17 8 0 1.866197 2.220919 0.047885 18 8 0 1.866157 -2.220939 0.047845 19 8 0 2.076692 -0.000014 0.214889 20 1 0 -0.271778 1.369825 -1.765579 21 1 0 -0.271796 -1.369772 -1.765620 22 1 0 -0.386902 1.243981 2.212756 23 1 0 -0.387055 -1.244374 2.212595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363591 0.000000 3 C 2.405419 2.749838 0.000000 4 C 1.427966 2.405424 1.363590 0.000000 5 C 2.767106 2.310394 3.018212 3.100885 0.000000 6 C 3.100825 3.018180 2.310417 2.767072 1.371547 7 H 3.410382 3.835574 1.101718 2.149746 3.714688 8 H 2.149746 1.101718 3.835575 3.410386 2.658250 9 C 2.890823 2.529763 1.487380 2.486442 3.138934 10 H 3.822289 3.311183 2.159108 3.367082 3.262882 11 H 3.495139 3.255329 2.102247 3.001329 4.245597 12 C 2.486443 1.487380 2.529768 2.890832 2.786443 13 H 3.367087 2.159114 3.311190 3.822299 2.739152 14 H 3.001333 2.102249 3.255335 3.495149 3.865708 15 C 2.894172 2.902298 3.832639 3.410279 1.490250 16 C 3.410146 3.832528 2.902408 2.894152 2.312071 17 O 3.459193 3.423180 4.892191 4.278943 2.506157 18 O 4.278766 4.892071 3.423294 3.459123 3.517531 19 O 3.316215 3.776213 3.776356 3.316300 2.351467 20 H 3.314534 2.404026 3.648643 3.859806 1.091553 21 H 3.859751 3.648663 2.403976 3.314444 2.224629 22 H 1.100892 2.154701 3.388996 2.182944 3.407787 23 H 2.182946 3.389001 2.154702 1.100891 3.876348 6 7 8 9 10 6 C 0.000000 7 H 2.658287 0.000000 8 H 3.714649 4.908597 0.000000 9 C 2.786497 2.207870 3.514175 0.000000 10 H 2.739234 2.485976 4.174905 1.122004 0.000000 11 H 3.865762 2.598595 4.216663 1.127684 1.799228 12 C 3.138960 3.514177 2.207871 1.522786 2.179192 13 H 3.262928 4.174906 2.485987 2.179192 2.291842 14 H 4.245622 4.216667 2.598596 2.166273 2.895865 15 C 2.312076 4.493288 3.000819 4.326137 4.630913 16 C 1.490251 3.001020 4.493129 3.904666 4.027953 17 O 3.517536 5.629341 3.143955 5.305127 5.681235 18 O 2.506158 3.144198 5.629168 4.623971 4.700811 19 O 2.351471 4.146758 4.146525 4.682461 4.966962 20 H 2.224629 4.412561 2.454281 3.312378 3.308035 21 H 1.091553 2.454193 4.412598 2.607785 2.159897 22 H 3.876265 4.301824 2.508259 3.989556 4.916806 23 H 3.407742 2.508264 4.301827 3.482435 4.297918 11 12 13 14 15 11 H 0.000000 12 C 2.166271 0.000000 13 H 2.895862 1.122004 0.000000 14 H 2.246582 1.127684 1.799224 0.000000 15 C 5.368754 3.904569 4.027808 4.868726 0.000000 16 C 4.868836 4.326134 4.630921 5.368747 2.278330 17 O 6.303075 4.623836 4.700603 5.454263 1.219034 18 O 5.454424 5.305148 5.681279 6.303093 3.406766 19 O 5.673228 4.682399 4.966880 5.673153 1.409349 20 H 4.377129 2.607709 2.159762 3.606203 2.259487 21 H 3.606277 3.312474 3.308184 4.377229 3.368532 22 H 4.538517 3.482435 4.297923 3.874003 3.045160 23 H 3.874000 3.989564 4.916817 4.538526 3.865617 16 17 18 19 20 16 C 0.000000 17 O 3.406768 0.000000 18 O 1.219033 4.441859 0.000000 19 O 1.409350 2.237128 2.237127 0.000000 20 H 3.368529 2.929837 4.555531 3.363632 0.000000 21 H 2.259491 4.555533 2.929844 3.363636 2.739597 22 H 3.865417 3.273764 4.665704 3.407095 3.981989 23 H 3.045137 4.665980 3.273651 3.407244 4.761637 21 22 23 21 H 0.000000 22 H 4.761558 0.000000 23 H 3.981860 2.488355 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2468710 0.8476466 0.6455683 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5048767773 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.591034210254E-01 A.U. after 13 cycles Convg = 0.5441D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.02D-02 Max=4.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.32D-03 Max=1.37D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.33D-03 Max=1.62D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.42D-04 Max=2.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.81D-05 Max=4.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.86D-06 Max=6.48D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.41D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 29 RMS=2.27D-07 Max=3.07D-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 -0.000099110 0.001968646 -0.000906797 2 6 -0.012292399 0.004193203 0.010425628 3 6 -0.012292280 -0.004192752 0.010424514 4 6 -0.000098708 -0.001967172 -0.000908053 5 6 0.010736597 -0.001797514 -0.012064461 6 6 0.010736830 0.001797610 -0.012064371 7 1 -0.001013218 -0.000319349 0.000686991 8 1 -0.001013167 0.000319365 0.000686886 9 6 -0.000840734 -0.000044290 0.000843378 10 1 0.000575200 0.000002483 0.000130483 11 1 -0.000411799 0.000138849 -0.000689868 12 6 -0.000841484 0.000043599 0.000844871 13 1 0.000574912 -0.000002450 0.000130642 14 1 -0.000411864 -0.000138930 -0.000689528 15 6 0.002870773 -0.000236099 -0.001130662 16 6 0.002870665 0.000235614 -0.001130611 17 8 -0.000482462 0.000549333 0.000762627 18 8 -0.000482306 -0.000549853 0.000762619 19 8 0.001200204 -0.000000390 0.003199024 20 1 -0.000394212 0.000146456 0.000766753 21 1 -0.000394341 -0.000146449 0.000766877 22 1 0.000751382 -0.000190976 -0.000423426 23 1 0.000751521 0.000191066 -0.000423519 ------------------------------------------------------------------- Cartesian Forces: Max 0.012292399 RMS 0.004058405 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 = 0.25871 NET REACTION COORDINATE UP TO THIS POINT = 1.03495 # 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 -0.930964 0.716070 1.414791 2 6 0 -1.452045 1.379454 0.348270 3 6 0 -1.452212 -1.379466 0.348088 4 6 0 -0.931050 -0.716289 1.414697 5 6 0 0.256350 0.683570 -1.102694 6 6 0 0.256338 -0.683544 -1.102711 7 1 0 -1.280693 -2.458746 0.209069 8 1 0 -1.280394 2.458733 0.209399 9 6 0 -2.484960 -0.761304 -0.524582 10 1 0 -2.403715 -1.145577 -1.575662 11 1 0 -3.480118 -1.121558 -0.134734 12 6 0 -2.484870 0.761536 -0.524482 13 1 0 -2.403587 1.145939 -1.575511 14 1 0 -3.479985 1.121859 -0.134585 15 6 0 1.396755 1.138885 -0.257257 16 6 0 1.396734 -1.138893 -0.257279 17 8 0 1.865796 2.221408 0.048624 18 8 0 1.865756 -2.221429 0.048584 19 8 0 2.077691 -0.000015 0.217764 20 1 0 -0.277272 1.373547 -1.758290 21 1 0 -0.277292 -1.373494 -1.758330 22 1 0 -0.376834 1.241815 2.207621 23 1 0 -0.376985 -1.242207 2.207459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359805 0.000000 3 C 2.408490 2.758920 0.000000 4 C 1.432359 2.408494 1.359804 0.000000 5 C 2.783613 2.346948 3.046321 3.115571 0.000000 6 C 3.115513 3.046290 2.346970 2.783578 1.367115 7 H 3.414020 3.844544 1.101631 2.147544 3.735957 8 H 2.147543 1.101631 3.844545 3.414022 2.689679 9 C 2.891142 2.532119 1.486689 2.485451 3.152246 10 H 3.818053 3.314057 2.158906 3.360844 3.262733 11 H 3.503725 3.255985 2.100485 3.010437 4.261060 12 C 2.485451 1.486690 2.532124 2.891148 2.802623 13 H 3.360850 2.158911 3.314064 3.818063 2.740914 14 H 3.010437 2.100486 3.255988 3.503731 3.884525 15 C 2.897032 2.922362 3.850344 3.414056 1.490838 16 C 3.413925 3.850234 2.922471 2.897011 2.310102 17 O 3.457502 3.436094 4.905624 4.280019 2.506151 18 O 4.279844 4.905505 3.436207 3.457432 3.514918 19 O 3.316271 3.791965 3.792108 3.316356 2.351208 20 H 3.305757 2.411996 3.660108 3.855216 1.091158 21 H 3.855160 3.660128 2.411944 3.305665 2.223993 22 H 1.100931 2.152257 3.389014 2.184046 3.416247 23 H 2.184048 3.389018 2.152257 1.100931 3.881603 6 7 8 9 10 6 C 0.000000 7 H 2.689716 0.000000 8 H 3.735918 4.917478 0.000000 9 C 2.802676 2.206765 3.515443 0.000000 10 H 2.740991 2.484120 4.176044 1.122067 0.000000 11 H 3.884577 2.596872 4.216123 1.127877 1.798748 12 C 3.152273 3.515445 2.206767 1.522840 2.179139 13 H 3.262782 4.176047 2.484129 2.179139 2.291516 14 H 4.261086 4.216125 2.596874 2.165288 2.894188 15 C 2.310107 4.508784 3.021075 4.330114 4.626071 16 C 1.490839 3.021276 4.508626 3.909165 4.022634 17 O 3.514922 5.641806 3.159221 5.306054 5.674823 18 O 2.506152 3.159465 5.641634 4.624847 4.692974 19 O 2.351211 4.162232 4.161999 4.684914 4.961016 20 H 2.223993 4.423101 2.460830 3.309609 3.301681 21 H 1.091159 2.460741 4.423136 2.602059 2.146389 22 H 3.881522 4.301781 2.508027 3.990190 4.911325 23 H 3.416200 2.508030 4.301783 3.484088 4.292897 11 12 13 14 15 11 H 0.000000 12 C 2.165287 0.000000 13 H 2.894184 1.122067 0.000000 14 H 2.243417 1.127877 1.798744 0.000000 15 C 5.376664 3.909068 4.022493 4.878312 0.000000 16 C 4.878422 4.330113 4.626082 5.376657 2.277778 17 O 6.307760 4.624713 4.692769 5.460764 1.218778 18 O 5.460924 5.306075 5.674869 6.307778 3.406642 19 O 5.680788 4.684853 4.960937 5.680713 1.409400 20 H 4.372609 2.601986 2.146260 3.599602 2.260649 21 H 3.599672 3.309703 3.301832 4.372708 3.371602 22 H 4.550004 3.484088 4.292902 3.889712 3.038394 23 H 3.889712 3.990196 4.911336 4.550008 3.858831 16 17 18 19 20 16 C 0.000000 17 O 3.406644 0.000000 18 O 1.218777 4.442837 0.000000 19 O 1.409401 2.237907 2.237905 0.000000 20 H 3.371600 2.928574 4.558642 3.367092 0.000000 21 H 2.260653 4.558643 2.928581 3.367096 2.747041 22 H 3.858633 3.263474 4.656685 3.395050 3.969347 23 H 3.038369 4.656959 3.263358 3.395197 4.751765 21 22 23 21 H 0.000000 22 H 4.751686 0.000000 23 H 3.969214 2.484022 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2434616 0.8443358 0.6438950 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1167196487 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.616728366924E-01 A.U. after 13 cycles Convg = 0.3671D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.93D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.95D-02 Max=4.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.01D-03 Max=1.26D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.40D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=2.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.91D-05 Max=3.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.63D-06 Max=5.58D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.28D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 28 RMS=2.21D-07 Max=2.94D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.55D-08 Max=2.60D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.14D-09 Max=5.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036803 0.001461197 -0.000654183 2 6 -0.011810831 0.003784287 0.009724928 3 6 -0.011810787 -0.003783830 0.009724043 4 6 0.000037150 -0.001460044 -0.000655128 5 6 0.010272945 -0.001242722 -0.011482613 6 6 0.010273032 0.001242819 -0.011482352 7 1 -0.001184992 -0.000349217 0.000821687 8 1 -0.001184944 0.000349249 0.000821620 9 6 -0.001316749 -0.000049893 0.001020861 10 1 0.000605383 0.000025760 0.000149504 11 1 -0.000445600 0.000117000 -0.000742700 12 6 -0.001317531 0.000049348 0.001022211 13 1 0.000605089 -0.000025739 0.000149636 14 1 -0.000445671 -0.000117057 -0.000742370 15 6 0.003270373 -0.000263297 -0.001636474 16 6 0.003270415 0.000262902 -0.001636499 17 8 -0.000463833 0.000570623 0.000938105 18 8 -0.000463745 -0.000571128 0.000938077 19 8 0.001108639 -0.000000324 0.003454382 20 1 -0.000189098 0.000126260 0.000519510 21 1 -0.000189205 -0.000126264 0.000519643 22 1 0.000671518 -0.000161083 -0.000385905 23 1 0.000671638 0.000161152 -0.000385981 ------------------------------------------------------------------- Cartesian Forces: Max 0.011810831 RMS 0.003876338 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 = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.29367 # 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 -0.930920 0.717765 1.413988 2 6 0 -1.465879 1.383672 0.359672 3 6 0 -1.466046 -1.383683 0.359489 4 6 0 -0.931005 -0.717982 1.413893 5 6 0 0.268517 0.681938 -1.116016 6 6 0 0.268504 -0.681911 -1.116033 7 1 0 -1.298525 -2.463676 0.221516 8 1 0 -1.298225 2.463663 0.221845 9 6 0 -2.486782 -0.761330 -0.523284 10 1 0 -2.394989 -1.145124 -1.573798 11 1 0 -3.487105 -1.120290 -0.145319 12 6 0 -2.486693 0.761562 -0.523183 13 1 0 -2.394866 1.145486 -1.573645 14 1 0 -3.486972 1.120590 -0.145165 15 6 0 1.400878 1.138577 -0.259479 16 6 0 1.400857 -1.138585 -0.259501 17 8 0 1.865408 2.221925 0.049542 18 8 0 1.865369 -2.221946 0.049502 19 8 0 2.078646 -0.000015 0.220948 20 1 0 -0.279940 1.376657 -1.753559 21 1 0 -0.279961 -1.376604 -1.753597 22 1 0 -0.367581 1.239935 2.202746 23 1 0 -0.367730 -1.240326 2.202583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356907 0.000000 3 C 2.411309 2.767355 0.000000 4 C 1.435747 2.411312 1.356907 0.000000 5 C 2.800152 2.382901 3.074510 3.130347 0.000000 6 C 3.130290 3.074480 2.382921 2.800116 1.363849 7 H 3.417410 3.853464 1.101583 2.145759 3.760252 8 H 2.145759 1.101583 3.853464 3.417411 2.723802 9 C 2.891617 2.534341 1.486106 2.484950 3.166390 10 H 3.813229 3.316076 2.158110 3.354399 3.262205 11 H 3.513398 3.257329 2.099734 3.021033 4.277262 12 C 2.484950 1.486107 2.534345 2.891622 2.819392 13 H 3.354406 2.158116 3.316083 3.813239 2.741880 14 H 3.021031 2.099735 3.257330 3.513400 3.903673 15 C 2.900837 2.943080 3.868355 3.418284 1.491448 16 C 3.418155 3.868247 2.943188 2.900817 2.308704 17 O 3.455960 3.449105 4.918848 4.280705 2.506023 18 O 4.280532 4.918730 3.449218 3.455890 3.512963 19 O 3.316028 3.807558 3.807700 3.316112 2.351404 20 H 3.300192 2.423272 3.673049 3.852811 1.090825 21 H 3.852755 3.673068 2.423217 3.300096 2.223720 22 H 1.100978 2.150312 3.389336 2.184760 3.424933 23 H 2.184762 3.389339 2.150313 1.100978 3.887545 6 7 8 9 10 6 C 0.000000 7 H 2.723839 0.000000 8 H 3.760212 4.927339 0.000000 9 C 2.819443 2.205598 3.516883 0.000000 10 H 2.741953 2.482733 4.177387 1.122186 0.000000 11 H 3.903724 2.594058 4.215533 1.127987 1.798300 12 C 3.166417 3.516885 2.205600 1.522892 2.178911 13 H 3.262258 4.177393 2.482739 2.178911 2.290610 14 H 4.277288 4.215533 2.594061 2.164480 2.892555 15 C 2.308708 4.527069 3.045109 4.335105 4.620750 16 C 1.491449 3.045309 4.526912 3.914797 4.016947 17 O 3.512967 5.656404 3.177531 5.307495 5.667736 18 O 2.506024 3.177774 5.656232 4.626305 4.684581 19 O 2.351407 4.180300 4.180068 4.687922 4.954371 20 H 2.223720 4.436957 2.474006 3.309790 3.296229 21 H 1.090825 2.473917 4.436990 2.600440 2.135240 22 H 3.887466 4.302170 2.507505 3.990904 4.905219 23 H 3.424884 2.507507 4.302172 3.485709 4.287177 11 12 13 14 15 11 H 0.000000 12 C 2.164479 0.000000 13 H 2.892549 1.122186 0.000000 14 H 2.240880 1.127988 1.798297 0.000000 15 C 5.385897 3.914702 4.016809 4.889220 0.000000 16 C 4.889329 4.335104 4.620764 5.385890 2.277162 17 O 6.313301 4.626171 4.684377 5.467982 1.218575 18 O 5.468142 5.307516 5.667787 6.313319 3.406513 19 O 5.689178 4.687862 4.954295 5.689103 1.409457 20 H 4.371165 2.600370 2.135116 3.596881 2.261439 21 H 3.596946 3.309885 3.296383 4.371263 3.373980 22 H 4.562401 3.485709 4.287183 3.906089 3.033195 23 H 3.906091 3.990909 4.905229 4.562402 3.853427 16 17 18 19 20 16 C 0.000000 17 O 3.406515 0.000000 18 O 1.218575 4.443871 0.000000 19 O 1.409458 2.238720 2.238718 0.000000 20 H 3.373978 2.927144 4.561065 3.369989 0.000000 21 H 2.261443 4.561067 2.927151 3.369993 2.753260 22 H 3.853232 3.253741 4.648349 3.383641 3.959636 23 H 3.033168 4.648621 3.253623 3.383786 4.744192 21 22 23 21 H 0.000000 22 H 4.744113 0.000000 23 H 3.959499 2.480262 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2399828 0.8407903 0.6421232 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6986450458 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.640945065643E-01 A.U. after 13 cycles Convg = 0.2698D-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 0.000118145 0.001042773 -0.000480664 2 6 -0.010921347 0.003189253 0.008774874 3 6 -0.010921345 -0.003188835 0.008774229 4 6 0.000118430 -0.001041862 -0.000481352 5 6 0.009510538 -0.000839536 -0.010485060 6 6 0.009510558 0.000839607 -0.010484771 7 1 -0.001276571 -0.000340785 0.000896792 8 1 -0.001276533 0.000340826 0.000896749 9 6 -0.001705057 -0.000044408 0.001127688 10 1 0.000595159 0.000045255 0.000164415 11 1 -0.000445445 0.000085453 -0.000743607 12 6 -0.001705857 0.000043992 0.001128908 13 1 0.000594868 -0.000045237 0.000164521 14 1 -0.000445519 -0.000085492 -0.000743287 15 6 0.003486216 -0.000255777 -0.002000591 16 6 0.003486314 0.000255456 -0.002000631 17 8 -0.000396339 0.000540327 0.001052614 18 8 -0.000396301 -0.000540795 0.001052553 19 8 0.000967074 -0.000000265 0.003475099 20 1 -0.000012849 0.000100029 0.000291051 21 1 -0.000012937 -0.000100038 0.000291179 22 1 0.000564350 -0.000126461 -0.000335324 23 1 0.000564449 0.000126520 -0.000335384 ------------------------------------------------------------------- Cartesian Forces: Max 0.010921347 RMS 0.003577551 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 = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 1.55241 # 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 -0.930780 0.719071 1.413348 2 6 0 -1.479656 1.387454 0.370724 3 6 0 -1.479823 -1.387464 0.370540 4 6 0 -0.930865 -0.719287 1.413252 5 6 0 0.280639 0.680712 -1.129115 6 6 0 0.280626 -0.680685 -1.129131 7 1 0 -1.318789 -2.468834 0.235784 8 1 0 -1.318489 2.468822 0.236113 9 6 0 -2.489203 -0.761343 -0.521764 10 1 0 -2.385878 -1.144412 -1.571641 11 1 0 -3.494595 -1.119424 -0.156514 12 6 0 -2.489115 0.761575 -0.521660 13 1 0 -2.385759 1.144774 -1.571487 14 1 0 -3.494463 1.119724 -0.156355 15 6 0 1.405539 1.138262 -0.262268 16 6 0 1.405518 -1.138270 -0.262291 17 8 0 1.865077 2.222444 0.050626 18 8 0 1.865038 -2.222465 0.050585 19 8 0 2.079548 -0.000015 0.224338 20 1 0 -0.280096 1.379178 -1.751233 21 1 0 -0.280119 -1.379125 -1.751270 22 1 0 -0.359297 1.238378 2.198195 23 1 0 -0.359445 -1.238768 2.198031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354646 0.000000 3 C 2.413791 2.774918 0.000000 4 C 1.438358 2.413793 1.354645 0.000000 5 C 2.816580 2.418189 3.102506 3.145055 0.000000 6 C 3.144999 3.102476 2.418208 2.816543 1.361397 7 H 3.420518 3.861999 1.101568 2.144255 3.786919 8 H 2.144254 1.101568 3.861999 3.420518 2.760143 9 C 2.892225 2.536345 1.485624 2.484848 3.181261 10 H 3.807891 3.317282 2.156867 3.347742 3.261474 11 H 3.523872 3.259202 2.099747 3.032653 4.294046 12 C 2.484848 1.485625 2.536348 2.892228 2.836737 13 H 3.347749 2.156872 3.317291 3.807901 2.742394 14 H 3.032649 2.099747 3.259200 3.523870 3.923058 15 C 2.905477 2.964309 3.886522 3.422958 1.492038 16 C 3.422831 3.886415 2.964417 2.905457 2.307690 17 O 3.454557 3.462213 4.931748 4.281101 2.505828 18 O 4.280929 4.931631 3.462325 3.454487 3.511474 19 O 3.315555 3.822883 3.823024 3.315638 2.351871 20 H 3.297530 2.437564 3.687218 3.852405 1.090555 21 H 3.852349 3.687236 2.437507 3.297432 2.223613 22 H 1.101026 2.148739 3.389830 2.185241 3.433875 23 H 2.185242 3.389832 2.148739 1.101026 3.894099 6 7 8 9 10 6 C 0.000000 7 H 2.760181 0.000000 8 H 3.786879 4.937655 0.000000 9 C 2.836786 2.204375 3.518368 0.000000 10 H 2.742462 2.481845 4.178845 1.122346 0.000000 11 H 3.923107 2.590161 4.214867 1.128026 1.797905 12 C 3.181289 3.518370 2.204377 1.522919 2.178509 13 H 3.261532 4.178853 2.481851 2.178510 2.289186 14 H 4.294073 4.214864 2.590166 2.163905 2.891074 15 C 2.307693 4.547654 3.072312 4.341066 4.615181 16 C 1.492038 3.072511 4.547497 3.921511 4.011124 17 O 3.511477 5.672687 3.198469 5.309461 5.660219 18 O 2.505829 3.198711 5.672516 4.628377 4.675906 19 O 2.351874 4.200463 4.200232 4.691457 4.947242 20 H 2.223613 4.453573 2.493016 3.312640 3.291667 21 H 1.090555 2.492927 4.453605 2.602574 2.126400 22 H 3.894022 4.302917 2.506752 3.991686 4.898610 23 H 3.433825 2.506754 4.302918 3.487274 4.280859 11 12 13 14 15 11 H 0.000000 12 C 2.163904 0.000000 13 H 2.891066 1.122345 0.000000 14 H 2.239148 1.128026 1.797901 0.000000 15 C 5.396262 3.921417 4.010990 4.901182 0.000000 16 C 4.901291 4.341066 4.615200 5.396256 2.276532 17 O 6.319579 4.628244 4.675706 5.475720 1.218413 18 O 5.475879 5.309483 5.660273 6.319597 3.406391 19 O 5.698175 4.691398 4.947170 5.698100 1.409520 20 H 4.372545 2.602508 2.126281 3.597653 2.261951 21 H 3.597714 3.312733 3.291825 4.372643 3.375767 22 H 4.575367 3.487274 4.280866 3.922659 3.029612 23 H 3.922663 3.991690 4.898620 4.575364 3.849482 16 17 18 19 20 16 C 0.000000 17 O 3.406393 0.000000 18 O 1.218412 4.444909 0.000000 19 O 1.409521 2.239531 2.239529 0.000000 20 H 3.375765 2.925673 4.562892 3.372384 0.000000 21 H 2.261955 4.562893 2.925680 3.372388 2.758303 22 H 3.849288 3.244731 4.640833 3.373084 3.952731 23 H 3.029584 4.641103 3.244612 3.373227 4.738842 21 22 23 21 H 0.000000 22 H 4.738762 0.000000 23 H 3.952590 2.477146 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365213 0.8370393 0.6402681 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2588908751 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.663216221939E-01 A.U. after 12 cycles Convg = 0.8145D-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=9.59D-07 Max=1.10D-05 LinEq1: Iter= 8 NonCon= 24 RMS=1.94D-07 Max=2.09D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.88D-08 Max=2.25D-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 0.000140871 0.000734766 -0.000374342 2 6 -0.009899054 0.002567359 0.007781949 3 6 -0.009899064 -0.002566990 0.007781507 4 6 0.000141087 -0.000734037 -0.000374818 5 6 0.008668961 -0.000573581 -0.009360331 6 6 0.008668954 0.000573618 -0.009360070 7 1 -0.001295031 -0.000304304 0.000916304 8 1 -0.001295006 0.000304350 0.000916274 9 6 -0.001982597 -0.000032726 0.001172244 10 1 0.000554445 0.000057739 0.000175014 11 1 -0.000423008 0.000054490 -0.000705297 12 6 -0.001983400 0.000032416 0.001173335 13 1 0.000554161 -0.000057720 0.000175097 14 1 -0.000423085 -0.000054519 -0.000704988 15 6 0.003537391 -0.000224774 -0.002190343 16 6 0.003537498 0.000224512 -0.002190377 17 8 -0.000285925 0.000477666 0.001104435 18 8 -0.000285921 -0.000478085 0.001104348 19 8 0.000828183 -0.000000220 0.003304384 20 1 0.000115673 0.000074117 0.000110303 21 1 0.000115604 -0.000074129 0.000110419 22 1 0.000454594 -0.000093415 -0.000282503 23 1 0.000454670 0.000093468 -0.000282545 ------------------------------------------------------------------- Cartesian Forces: Max 0.009899064 RMS 0.003243224 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.81117 # 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 -0.930615 0.720085 1.412804 2 6 0 -1.493361 1.390756 0.381452 3 6 0 -1.493528 -1.390766 0.381268 4 6 0 -0.930700 -0.720301 1.412708 5 6 0 0.292755 0.679763 -1.141950 6 6 0 0.292742 -0.679736 -1.141966 7 1 0 -1.340929 -2.473969 0.251439 8 1 0 -1.340628 2.473958 0.251767 9 6 0 -2.492198 -0.761338 -0.520048 10 1 0 -2.376694 -1.143507 -1.569181 11 1 0 -3.502414 -1.118960 -0.167954 12 6 0 -2.492112 0.761569 -0.519943 13 1 0 -2.376581 1.143870 -1.569025 14 1 0 -3.502283 1.119259 -0.167790 15 6 0 1.410651 1.137961 -0.265505 16 6 0 1.410630 -1.137971 -0.265527 17 8 0 1.864854 2.222944 0.051848 18 8 0 1.864815 -2.222965 0.051807 19 8 0 2.080412 -0.000015 0.227813 20 1 0 -0.278140 1.381157 -1.751026 21 1 0 -0.278164 -1.381105 -1.751061 22 1 0 -0.352040 1.237144 2.193993 23 1 0 -0.352187 -1.237534 2.193828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352837 0.000000 3 C 2.415912 2.781522 0.000000 4 C 1.440386 2.415913 1.352837 0.000000 5 C 2.832848 2.452851 3.130190 3.159635 0.000000 6 C 3.159581 3.130161 2.452869 2.832810 1.359499 7 H 3.423319 3.869915 1.101577 2.142939 3.815296 8 H 2.142939 1.101577 3.869915 3.423319 2.798128 9 C 2.892935 2.538087 1.485224 2.485056 3.196795 10 H 3.802151 3.317791 2.155311 3.340907 3.260797 11 H 3.534832 3.261414 2.100273 3.044854 4.311309 12 C 2.485056 1.485225 2.538089 2.892937 2.854657 13 H 3.340915 2.155317 3.317801 3.802161 2.742834 14 H 3.044847 2.100273 3.261409 3.534826 3.942646 15 C 2.910819 2.985925 3.904745 3.428040 1.492580 16 C 3.427914 3.904639 2.986031 2.910798 2.306928 17 O 3.453322 3.475455 4.944305 4.281326 2.505605 18 O 4.281155 4.944188 3.475567 3.453253 3.510308 19 O 3.314971 3.837930 3.838070 3.315054 2.352460 20 H 3.297356 2.454449 3.702351 3.853721 1.090343 21 H 3.853665 3.702368 2.454390 3.297256 2.223542 22 H 1.101070 2.147444 3.390410 2.185600 3.443101 23 H 2.185600 3.390412 2.147444 1.101070 3.901203 6 7 8 9 10 6 C 0.000000 7 H 2.798166 0.000000 8 H 3.815256 4.947927 0.000000 9 C 2.854704 2.203116 3.519794 0.000000 10 H 2.742898 2.481450 4.180351 1.122530 0.000000 11 H 3.942693 2.585335 4.214089 1.128007 1.797577 12 C 3.196825 3.519796 2.203118 1.522907 2.177966 13 H 3.260859 4.180362 2.481454 2.177966 2.287377 14 H 4.311336 4.214083 2.585341 2.163563 2.889802 15 C 2.306931 4.569953 3.101934 4.347915 4.609626 16 C 1.492580 3.102132 4.569797 3.929211 4.005417 17 O 3.510310 5.690156 3.221505 5.311959 5.652562 18 O 2.505606 3.221746 5.689986 4.631084 4.667251 19 O 2.352462 4.222153 4.221923 4.695495 4.939894 20 H 2.223543 4.472291 2.516799 3.317777 3.287997 21 H 1.090344 2.516710 4.472321 2.607959 2.119755 22 H 3.901127 4.303926 2.505844 3.992521 4.891646 23 H 3.443050 2.505845 4.303927 3.488772 4.274073 11 12 13 14 15 11 H 0.000000 12 C 2.163562 0.000000 13 H 2.889793 1.122530 0.000000 14 H 2.238220 1.128007 1.797573 0.000000 15 C 5.407534 3.929118 4.005287 4.913941 0.000000 16 C 4.914050 4.347916 4.609649 5.407528 2.275932 17 O 6.326469 4.630952 4.667054 5.483842 1.218277 18 O 5.484001 5.311982 5.652620 6.326486 3.406286 19 O 5.707593 4.695437 4.939826 5.707518 1.409586 20 H 4.376373 2.607897 2.119642 3.601434 2.262285 21 H 3.601491 3.317871 3.288158 4.376472 3.377080 22 H 4.588560 3.488771 4.274081 3.939029 3.027548 23 H 3.939036 3.992523 4.891657 4.588553 3.846933 16 17 18 19 20 16 C 0.000000 17 O 3.406287 0.000000 18 O 1.218277 4.445909 0.000000 19 O 1.409587 2.240307 2.240305 0.000000 20 H 3.377078 2.924275 4.564226 3.374346 0.000000 21 H 2.262289 4.564227 2.924282 3.374349 2.762261 22 H 3.846741 3.236542 4.634195 3.363517 3.948338 23 H 3.027518 4.634464 3.236422 3.363659 4.735493 21 22 23 21 H 0.000000 22 H 4.735413 0.000000 23 H 3.948195 2.474678 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2331355 0.8331038 0.6383378 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8036548508 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.683427051835E-01 A.U. after 12 cycles Convg = 0.6125D-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=3.21D-06 Max=3.42D-05 LinEq1: Iter= 7 NonCon= 64 RMS=7.32D-07 Max=8.13D-06 LinEq1: Iter= 8 NonCon= 22 RMS=1.54D-07 Max=1.32D-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 0.000109246 0.000519452 -0.000310335 2 6 -0.008889870 0.002008881 0.006845614 3 6 -0.008889877 -0.002008557 0.006845327 4 6 0.000109392 -0.000518862 -0.000310642 5 6 0.007855446 -0.000402040 -0.008268339 6 6 0.007855434 0.000402041 -0.008268111 7 1 -0.001256821 -0.000252996 0.000892680 8 1 -0.001256809 0.000253042 0.000892657 9 6 -0.002156439 -0.000020626 0.001172988 10 1 0.000494652 0.000062716 0.000181342 11 1 -0.000389687 0.000030296 -0.000642602 12 6 -0.002157241 0.000020402 0.001173965 13 1 0.000494384 -0.000062695 0.000181405 14 1 -0.000389769 -0.000030321 -0.000642311 15 6 0.003459096 -0.000182454 -0.002220604 16 6 0.003459189 0.000182242 -0.002220623 17 8 -0.000143347 0.000399853 0.001102673 18 8 -0.000143365 -0.000400226 0.001102563 19 8 0.000724617 -0.000000180 0.003000404 20 1 0.000200050 0.000051349 -0.000019817 21 1 0.000199998 -0.000051365 -0.000019716 22 1 0.000355836 -0.000065745 -0.000234246 23 1 0.000355888 0.000065791 -0.000234271 ------------------------------------------------------------------- Cartesian Forces: Max 0.008889877 RMS 0.002915089 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.06995 # 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 -0.930506 0.720882 1.412317 2 6 0 -1.507007 1.393593 0.391888 3 6 0 -1.507174 -1.393603 0.391704 4 6 0 -0.930591 -0.721097 1.412221 5 6 0 0.304917 0.679005 -1.154527 6 6 0 0.304904 -0.678979 -1.154543 7 1 0 -1.364370 -2.478886 0.268041 8 1 0 -1.364069 2.478876 0.268369 9 6 0 -2.495735 -0.761313 -0.518156 10 1 0 -2.367725 -1.142491 -1.566410 11 1 0 -3.510444 -1.118829 -0.179324 12 6 0 -2.495649 0.761544 -0.518050 13 1 0 -2.367617 1.142854 -1.566252 14 1 0 -3.510315 1.119128 -0.179155 15 6 0 1.416119 1.137692 -0.269047 16 6 0 1.416097 -1.137701 -0.269070 17 8 0 1.864795 2.223406 0.053178 18 8 0 1.864755 -2.223428 0.053138 19 8 0 2.081278 -0.000015 0.231253 20 1 0 -0.274436 1.382653 -1.752631 21 1 0 -0.274462 -1.382601 -1.752665 22 1 0 -0.345785 1.236203 2.190124 23 1 0 -0.345931 -1.236592 2.189959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351358 0.000000 3 C 2.417694 2.787196 0.000000 4 C 1.441979 2.417695 1.351358 0.000000 5 C 2.848985 2.486987 3.157563 3.174108 0.000000 6 C 3.174054 3.157535 2.487005 2.848947 1.357984 7 H 3.425803 3.877084 1.101601 2.141760 3.844802 8 H 2.141760 1.101601 3.877084 3.425803 2.837196 9 C 2.893713 2.539564 1.484886 2.485488 3.212964 10 H 3.796126 3.317754 2.153558 3.333942 3.260447 11 H 3.545976 3.263788 2.101111 3.057262 4.328997 12 C 2.485487 1.484887 2.539566 2.893714 2.873167 13 H 3.333950 2.153563 3.317765 3.796138 2.743558 14 H 3.057253 2.101110 3.263781 3.545967 3.962455 15 C 2.916739 3.007820 3.922968 3.433483 1.493063 16 C 3.433358 3.922863 3.007926 2.916718 2.306334 17 O 3.452324 3.488891 4.956564 4.281504 2.505383 18 O 4.281334 4.956448 3.489003 3.452255 3.509369 19 O 3.314430 3.852757 3.852897 3.314513 2.353065 20 H 3.299283 2.473522 3.718253 3.856500 1.090183 21 H 3.856443 3.718270 2.473462 3.299181 2.223436 22 H 1.101108 2.146360 3.391021 2.185899 3.452619 23 H 2.185900 3.391022 2.146360 1.101108 3.908798 6 7 8 9 10 6 C 0.000000 7 H 2.837233 0.000000 8 H 3.844762 4.957762 0.000000 9 C 2.873212 2.201851 3.521095 0.000000 10 H 2.743616 2.481509 4.181870 1.122728 0.000000 11 H 3.962500 2.579831 4.213174 1.127945 1.797324 12 C 3.212994 3.521097 2.201853 1.522858 2.177331 13 H 3.260513 4.181882 2.481511 2.177332 2.285345 14 H 4.329026 4.213166 2.579838 2.163412 2.888755 15 C 2.306337 4.593388 3.133215 4.355556 4.604330 16 C 1.493063 3.133411 4.593234 3.937784 4.000054 17 O 3.509371 5.708347 3.246095 5.314997 5.645047 18 O 2.505384 3.246335 5.708178 4.634439 4.658889 19 O 2.353067 4.244837 4.244607 4.700025 4.932593 20 H 2.223437 4.492500 2.544297 3.324859 3.285253 21 H 1.090183 2.544208 4.492530 2.616116 2.115206 22 H 3.908723 4.305091 2.504851 3.993387 4.884463 23 H 3.452566 2.504851 4.305091 3.490191 4.266944 11 12 13 14 15 11 H 0.000000 12 C 2.163411 0.000000 13 H 2.888743 1.122728 0.000000 14 H 2.237957 1.127946 1.797320 0.000000 15 C 5.419498 3.937692 3.999928 4.927288 0.000000 16 C 4.927395 4.355558 4.604357 5.419492 2.275393 17 O 6.333861 4.634308 4.658697 5.492286 1.218161 18 O 5.492445 5.315021 5.645109 6.333878 3.406201 19 O 5.717314 4.699967 4.932529 5.717239 1.409651 20 H 4.382289 2.616057 2.115099 3.607794 2.262521 21 H 3.607847 3.324953 3.285418 4.382388 3.378026 22 H 4.601688 3.490190 4.266953 3.954926 3.026802 23 H 3.954936 3.993388 4.884475 4.601678 3.845615 16 17 18 19 20 16 C 0.000000 17 O 3.406203 0.000000 18 O 1.218160 4.446834 0.000000 19 O 1.409651 2.241022 2.241020 0.000000 20 H 3.378024 2.923033 4.565169 3.375938 0.000000 21 H 2.262525 4.565170 2.923039 3.375942 2.765254 22 H 3.845424 3.229205 4.628418 3.355003 3.946119 23 H 3.026772 4.628685 3.229084 3.355144 4.733875 21 22 23 21 H 0.000000 22 H 4.733794 0.000000 23 H 3.945973 2.472795 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298574 0.8289951 0.6363330 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3367546544 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.701639751730E-01 A.U. after 12 cycles Convg = 0.4824D-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 0.000031263 0.000371880 -0.000267816 2 6 -0.007957589 0.001549277 0.006005551 3 6 -0.007957577 -0.001548991 0.006005368 4 6 0.000031344 -0.000371395 -0.000267991 5 6 0.007113042 -0.000289400 -0.007280858 6 6 0.007113031 0.000289370 -0.007280665 7 1 -0.001181035 -0.000198409 0.000840609 8 1 -0.001181035 0.000198453 0.000840591 9 6 -0.002247080 -0.000011891 0.001149432 10 1 0.000426439 0.000061730 0.000183864 11 1 -0.000353583 0.000014349 -0.000568572 12 6 -0.002247861 0.000011734 0.001150298 13 1 0.000426188 -0.000061706 0.000183912 14 1 -0.000353667 -0.000014372 -0.000568301 15 6 0.003292412 -0.000138475 -0.002132536 16 6 0.003292486 0.000138298 -0.002132535 17 8 0.000017312 0.000318670 0.001061193 18 8 0.000017280 -0.000318999 0.001061071 19 8 0.000668602 -0.000000148 0.002622278 20 1 0.000251877 0.000032853 -0.000108872 21 1 0.000251841 -0.000032870 -0.000108789 22 1 0.000273139 -0.000044816 -0.000193611 23 1 0.000273169 0.000044857 -0.000193621 ------------------------------------------------------------------- Cartesian Forces: Max 0.007957589 RMS 0.002611885 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.32875 # 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 -0.930546 0.721516 1.411872 2 6 0 -1.520613 1.396013 0.402062 3 6 0 -1.520779 -1.396021 0.401877 4 6 0 -0.930630 -0.721730 1.411775 5 6 0 0.317174 0.678383 -1.166877 6 6 0 0.317161 -0.678357 -1.166893 7 1 0 -1.388594 -2.483455 0.285204 8 1 0 -1.388293 2.483445 0.285532 9 6 0 -2.499779 -0.761274 -0.516097 10 1 0 -2.359198 -1.141437 -1.563324 11 1 0 -3.518622 -1.118939 -0.190379 12 6 0 -2.499695 0.761505 -0.515990 13 1 0 -2.359095 1.141800 -1.563165 14 1 0 -3.518493 1.119236 -0.190204 15 6 0 1.421852 1.137461 -0.272765 16 6 0 1.421831 -1.137471 -0.272788 17 8 0 1.864951 2.223818 0.054586 18 8 0 1.864912 -2.223840 0.054545 19 8 0 2.082200 -0.000016 0.234552 20 1 0 -0.269253 1.383730 -1.755802 21 1 0 -0.269279 -1.383679 -1.755834 22 1 0 -0.340464 1.235501 2.186552 23 1 0 -0.340610 -1.235889 2.186386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350126 0.000000 3 C 2.419180 2.792034 0.000000 4 C 1.443247 2.419180 1.350125 0.000000 5 C 2.865067 2.520718 3.184685 3.188539 0.000000 6 C 3.188486 3.184657 2.520735 2.865029 1.356740 7 H 3.427977 3.883471 1.101633 2.140693 3.874972 8 H 2.140693 1.101633 3.883471 3.427977 2.876866 9 C 2.894516 2.540801 1.484595 2.486058 3.229760 10 H 3.789912 3.317321 2.151691 3.326886 3.260656 11 H 3.557052 3.266191 2.102122 3.069588 4.347096 12 C 2.486057 1.484595 2.540802 2.894517 2.892285 13 H 3.326896 2.151696 3.317334 3.789924 2.744852 14 H 3.069576 2.102121 3.266182 3.557039 3.982535 15 C 2.923147 3.029908 3.941162 3.439250 1.493487 16 C 3.439126 3.941058 3.030013 2.923126 2.305860 17 O 3.451657 3.502577 4.968603 4.281762 2.505185 18 O 4.281593 4.968488 3.502689 3.451588 3.508599 19 O 3.314110 3.867455 3.867595 3.314192 2.353624 20 H 3.303027 2.494480 3.734825 3.860560 1.090065 21 H 3.860502 3.734841 2.494418 3.302924 2.223263 22 H 1.101139 2.145441 3.391625 2.186168 3.462420 23 H 2.186169 3.391626 2.145441 1.101139 3.916822 6 7 8 9 10 6 C 0.000000 7 H 2.876902 0.000000 8 H 3.874932 4.966899 0.000000 9 C 2.892328 2.200619 3.522245 0.000000 10 H 2.744904 2.481963 4.183382 1.122929 0.000000 11 H 3.982577 2.573927 4.212120 1.127855 1.797150 12 C 3.229792 3.522246 2.200620 1.522779 2.176657 13 H 3.260728 4.183397 2.481964 2.176657 2.283237 14 H 4.347126 4.212109 2.573935 2.163401 2.887917 15 C 2.305862 4.617464 3.165484 4.363897 4.599484 16 C 1.493488 3.165678 4.617310 3.947119 3.995207 17 O 3.508601 5.726880 3.271749 5.318583 5.637908 18 O 2.505187 3.271988 5.726712 4.638454 4.651043 19 O 2.353626 4.268073 4.267845 4.705052 4.925567 20 H 2.223263 4.513729 2.574620 3.333640 3.283502 21 H 1.090066 2.574531 4.513758 2.626683 2.112700 22 H 3.916748 4.306313 2.503834 3.994254 4.877160 23 H 3.462367 2.503834 4.306313 3.491517 4.259571 11 12 13 14 15 11 H 0.000000 12 C 2.163400 0.000000 13 H 2.887903 1.122929 0.000000 14 H 2.238175 1.127855 1.797146 0.000000 15 C 5.431980 3.947029 3.995086 4.941069 0.000000 16 C 4.941175 4.363900 4.599517 5.431975 2.274932 17 O 6.341678 4.638324 4.650854 5.501045 1.218058 18 O 5.501202 5.318608 5.637974 6.341696 3.406139 19 O 5.727282 4.704996 4.925508 5.727207 1.409710 20 H 4.390022 2.626627 2.112599 3.616437 2.262716 21 H 3.616485 3.333734 3.283671 4.390122 3.378693 22 H 4.614529 3.491516 4.259581 3.970183 3.027145 23 H 3.970195 3.994255 4.877174 4.614514 3.845320 16 17 18 19 20 16 C 0.000000 17 O 3.406140 0.000000 18 O 1.218058 4.447658 0.000000 19 O 1.409711 2.241655 2.241654 0.000000 20 H 3.378691 2.921999 4.565805 3.377217 0.000000 21 H 2.262719 4.565806 2.922005 3.377220 2.767409 22 H 3.845131 3.222717 4.623438 3.347552 3.945782 23 H 3.027114 4.623704 3.222595 3.347693 4.733745 21 22 23 21 H 0.000000 22 H 4.733664 0.000000 23 H 3.945634 2.471390 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2266999 0.8247172 0.6342499 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8600528950 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.718001420612E-01 A.U. after 12 cycles Convg = 0.4125D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.67D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=5.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.85D-03 Max=7.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.06D-03 Max=1.05D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.22D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.33D-05 Max=1.79D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.06D-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=2.67D-09 Max=2.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082228 0.000270954 -0.000232563 2 6 -0.007122202 0.001190473 0.005270523 3 6 -0.007122160 -0.001190214 0.005270399 4 6 -0.000082206 -0.000270551 -0.000232638 5 6 0.006452983 -0.000212805 -0.006419043 6 6 0.006452974 0.000212752 -0.006418875 7 1 -0.001084868 -0.000148160 0.000773102 8 1 -0.001084875 0.000148199 0.000773087 9 6 -0.002277055 -0.000007541 0.001116368 10 1 0.000358003 0.000057164 0.000183263 11 1 -0.000319186 0.000005176 -0.000492775 12 6 -0.002277805 0.000007434 0.001117137 13 1 0.000357772 -0.000057138 0.000183297 14 1 -0.000319272 -0.000005198 -0.000492527 15 6 0.003076394 -0.000099047 -0.001973852 16 6 0.003076448 0.000098897 -0.001973837 17 8 0.000181453 0.000241064 0.000993976 18 8 0.000181418 -0.000241355 0.000993851 19 8 0.000656887 -0.000000122 0.002220328 20 1 0.000282533 0.000018801 -0.000168894 21 1 0.000282507 -0.000018820 -0.000168825 22 1 0.000206236 -0.000030273 -0.000160752 23 1 0.000206248 0.000030310 -0.000160749 ------------------------------------------------------------------- Cartesian Forces: Max 0.007122202 RMS 0.002340515 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.58755 # 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 -0.930832 0.722027 1.411468 2 6 0 -1.534191 1.398075 0.411997 3 6 0 -1.534358 -1.398083 0.411811 4 6 0 -0.930916 -0.722240 1.411371 5 6 0 0.329562 0.677862 -1.179036 6 6 0 0.329550 -0.677836 -1.179051 7 1 0 -1.413169 -2.487606 0.302610 8 1 0 -1.412869 2.487597 0.302938 9 6 0 -2.504301 -0.761226 -0.513869 10 1 0 -2.351270 -1.140397 -1.559923 11 1 0 -3.526915 -1.119205 -0.200946 12 6 0 -2.504219 0.761457 -0.513760 13 1 0 -2.351172 1.140761 -1.559763 14 1 0 -3.526788 1.119502 -0.200765 15 6 0 1.427779 1.137272 -0.276552 16 6 0 1.427758 -1.137282 -0.276575 17 8 0 1.865368 2.224167 0.056040 18 8 0 1.865329 -2.224190 0.055999 19 8 0 2.083237 -0.000016 0.237627 20 1 0 -0.262762 1.384449 -1.760371 21 1 0 -0.262788 -1.384398 -1.760402 22 1 0 -0.336010 1.234978 2.183239 23 1 0 -0.336156 -1.235365 2.183074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349084 0.000000 3 C 2.420418 2.796158 0.000000 4 C 1.444266 2.420418 1.349084 0.000000 5 C 2.881190 2.554147 3.211626 3.203014 0.000000 6 C 3.202962 3.211599 2.554164 2.881152 1.355698 7 H 3.429863 3.889104 1.101668 2.139729 3.905455 8 H 2.139729 1.101668 3.889103 3.429862 2.916754 9 C 2.895301 2.541835 1.484339 2.486687 3.247184 10 H 3.783574 3.316613 2.149764 3.319767 3.261595 11 H 3.567865 3.268538 2.103219 3.081616 4.365608 12 C 2.486686 1.484339 2.541835 2.895301 2.912026 13 H 3.319777 2.149769 3.316628 3.783588 2.746919 14 H 3.081602 2.103217 3.268526 3.567849 4.002936 15 C 2.929997 3.052111 3.959308 3.445332 1.493859 16 C 3.445208 3.959205 3.052216 2.929977 2.305476 17 O 3.451427 3.516552 4.980503 4.282224 2.505029 18 O 4.282056 4.980389 3.516664 3.451358 3.507962 19 O 3.314190 3.882119 3.882257 3.314272 2.354108 20 H 3.308427 2.517121 3.752042 3.865814 1.089983 21 H 3.865756 3.752058 2.517059 3.308322 2.223012 22 H 1.101164 2.144653 3.392197 2.186411 3.472500 23 H 2.186411 3.392198 2.144653 1.101164 3.925226 6 7 8 9 10 6 C 0.000000 7 H 2.916789 0.000000 8 H 3.905416 4.975203 0.000000 9 C 2.912067 2.199453 3.523245 0.000000 10 H 2.746966 2.482748 4.184876 1.123129 0.000000 11 H 4.002976 2.567881 4.210951 1.127745 1.797057 12 C 3.247217 3.523246 2.199454 1.522684 2.175982 13 H 3.261672 4.184893 2.482748 2.175982 2.281157 14 H 4.365639 4.210938 2.567889 2.163481 2.887264 15 C 2.305478 4.641784 3.198197 4.372856 4.595217 16 C 1.493859 3.198390 4.641631 3.957122 3.990996 17 O 3.507964 5.745469 3.298059 5.322723 5.631311 18 O 2.505031 3.298296 5.745302 4.643132 4.643869 19 O 2.354110 4.291525 4.291298 4.710593 4.918994 20 H 2.223012 4.535652 2.607091 3.343978 3.282817 21 H 1.089984 2.607003 4.535681 2.639425 2.112222 22 H 3.925152 4.307513 2.502841 3.995086 4.869799 23 H 3.472447 2.502840 4.307513 3.492730 4.252027 11 12 13 14 15 11 H 0.000000 12 C 2.163481 0.000000 13 H 2.887248 1.123128 0.000000 14 H 2.238706 1.127745 1.797053 0.000000 15 C 5.444850 3.957033 3.990879 4.955178 0.000000 16 C 4.955283 4.372860 4.595254 5.444846 2.274553 17 O 6.349874 4.643004 4.643684 5.510135 1.217967 18 O 5.510291 5.322749 5.631382 6.349892 3.406092 19 O 5.737485 4.710538 4.918939 5.737411 1.409762 20 H 4.399408 2.639373 2.112128 3.627180 2.262906 21 H 3.627224 3.344073 3.282991 4.399509 3.379149 22 H 4.626920 3.492729 4.252037 3.984705 3.028377 23 H 3.984719 3.995085 4.869814 4.626902 3.845858 16 17 18 19 20 16 C 0.000000 17 O 3.406094 0.000000 18 O 1.217967 4.448357 0.000000 19 O 1.409762 2.242193 2.242192 0.000000 20 H 3.379147 2.921201 4.566207 3.378231 0.000000 21 H 2.262909 4.566208 2.921206 3.378234 2.768847 22 H 3.845670 3.217069 4.619186 3.341163 3.947121 23 H 3.028346 4.619452 3.216948 3.341304 4.734931 21 22 23 21 H 0.000000 22 H 4.734849 0.000000 23 H 3.946973 2.470342 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236636 0.8202711 0.6320832 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3741563414 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.732696843067E-01 A.U. after 12 cycles Convg = 0.3690D-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 -0.000218791 0.000201398 -0.000195496 2 6 -0.006384058 0.000918426 0.004635419 3 6 -0.006383988 -0.000918193 0.004635320 4 6 -0.000218815 -0.000201056 -0.000195500 5 6 0.005873047 -0.000158871 -0.005679910 6 6 0.005873039 0.000158802 -0.005679763 7 1 -0.000981477 -0.000105922 0.000699921 8 1 -0.000981490 0.000105958 0.000699908 9 6 -0.002265375 -0.000006697 0.001081994 10 1 0.000294513 0.000051180 0.000180267 11 1 -0.000288382 0.000000429 -0.000421214 12 6 -0.002266089 0.000006628 0.001082676 13 1 0.000294305 -0.000051152 0.000180292 14 1 -0.000288469 -0.000000450 -0.000420992 15 6 0.002842876 -0.000067118 -0.001785909 16 6 0.002842920 0.000066988 -0.001785881 17 8 0.000336566 0.000170908 0.000912496 18 8 0.000336532 -0.000171168 0.000912380 19 8 0.000677760 -0.000000102 0.001831436 20 1 0.000300261 0.000008793 -0.000209572 21 1 0.000300245 -0.000008812 -0.000209516 22 1 0.000152437 -0.000020830 -0.000134186 23 1 0.000152434 0.000020862 -0.000134170 ------------------------------------------------------------------- Cartesian Forces: Max 0.006384058 RMS 0.002102284 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.84636 # 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 -0.931459 0.722441 1.411126 2 6 0 -1.547741 1.399841 0.421705 3 6 0 -1.547907 -1.399849 0.421519 4 6 0 -0.931544 -0.722653 1.411029 5 6 0 0.342106 0.677419 -1.191034 6 6 0 0.342093 -0.677393 -1.191049 7 1 0 -1.437753 -2.491318 0.320010 8 1 0 -1.437452 2.491309 0.320337 9 6 0 -2.509271 -0.761177 -0.511466 10 1 0 -2.344036 -1.139397 -1.556216 11 1 0 -3.535310 -1.119566 -0.210913 12 6 0 -2.509190 0.761408 -0.511356 13 1 0 -2.343943 1.139762 -1.556055 14 1 0 -3.535184 1.119863 -0.210727 15 6 0 1.433846 1.137121 -0.280337 16 6 0 1.433825 -1.137132 -0.280359 17 8 0 1.866078 2.224447 0.057514 18 8 0 1.866038 -2.224470 0.057473 19 8 0 2.084442 -0.000016 0.240420 20 1 0 -0.255064 1.384868 -1.766232 21 1 0 -0.255091 -1.384818 -1.766261 22 1 0 -0.332380 1.234577 2.180169 23 1 0 -0.332526 -1.234963 2.180005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348194 0.000000 3 C 2.421455 2.799689 0.000000 4 C 1.445094 2.421455 1.348194 0.000000 5 C 2.897453 2.587342 3.238444 3.217627 0.000000 6 C 3.217575 3.238417 2.587357 2.897415 1.354813 7 H 3.431488 3.894040 1.101700 2.138865 3.935993 8 H 2.138866 1.101700 3.894040 3.431488 2.956563 9 C 2.896027 2.542705 1.484110 2.487307 3.265229 10 H 3.777160 3.315718 2.147811 3.312606 3.263363 11 H 3.578273 3.270787 2.104352 3.093191 4.384535 12 C 2.487306 1.484110 2.542705 2.896027 2.932389 13 H 3.312617 2.147816 3.315735 3.777175 2.749884 14 H 3.093176 2.104350 3.270772 3.578254 4.023697 15 C 2.937290 3.074368 3.977394 3.451745 1.494186 16 C 3.451623 3.977292 3.074472 2.937270 2.305163 17 O 3.451739 3.530831 4.992325 4.283000 2.504927 18 O 4.282832 4.992212 3.530942 3.451671 3.507436 19 O 3.314839 3.896821 3.896959 3.314921 2.354510 20 H 3.315407 2.541319 3.769926 3.872242 1.089930 21 H 3.872183 3.769942 2.541256 3.315302 2.222691 22 H 1.101184 2.143971 3.392720 2.186623 3.482868 23 H 2.186624 3.392721 2.143971 1.101184 3.933985 6 7 8 9 10 6 C 0.000000 7 H 2.956598 0.000000 8 H 3.935955 4.982627 0.000000 9 C 2.932427 2.198383 3.524111 0.000000 10 H 2.749925 2.483800 4.186332 1.123323 0.000000 11 H 4.023734 2.561899 4.209710 1.127622 1.797044 12 C 3.265263 3.524112 2.198384 1.522585 2.175332 13 H 3.263445 4.186352 2.483798 2.175332 2.279160 14 H 4.384568 4.209694 2.561908 2.163621 2.886768 15 C 2.305164 4.666054 3.230942 4.382365 4.591600 16 C 1.494186 3.231133 4.665903 3.967714 3.987487 17 O 3.507437 5.763908 3.324696 5.327416 5.625356 18 O 2.504928 3.324931 5.763742 4.648467 4.637467 19 O 2.354511 4.314948 4.314722 4.716661 4.912994 20 H 2.222691 4.558066 2.641216 3.355800 3.283264 21 H 1.089930 2.641128 4.558095 2.654197 2.113774 22 H 3.933911 4.308634 2.501907 3.995846 4.862416 23 H 3.482815 2.501906 4.308634 3.493810 4.244367 11 12 13 14 15 11 H 0.000000 12 C 2.163620 0.000000 13 H 2.886750 1.123323 0.000000 14 H 2.239429 1.127622 1.797041 0.000000 15 C 5.458018 3.967626 3.987374 4.969547 0.000000 16 C 4.969651 4.382371 4.591642 5.458015 2.274253 17 O 6.358417 4.648340 4.637286 5.519573 1.217885 18 O 5.519728 5.327443 5.625431 6.358435 3.406054 19 O 5.747930 4.716607 4.912943 5.747857 1.409803 20 H 4.410354 2.654147 2.113686 3.639919 2.263113 21 H 3.639959 3.355895 3.283443 4.410456 3.379446 22 H 4.638752 3.493808 4.244378 3.998437 3.030369 23 H 3.998453 3.995846 4.862433 4.638731 3.847094 16 17 18 19 20 16 C 0.000000 17 O 3.406055 0.000000 18 O 1.217885 4.448917 0.000000 19 O 1.409803 2.242626 2.242625 0.000000 20 H 3.379445 2.920648 4.566432 3.379030 0.000000 21 H 2.263115 4.566433 2.920653 3.379033 2.769686 22 H 3.846905 3.212277 4.615613 3.335847 3.950019 23 H 3.030339 4.615879 3.212157 3.335988 4.737330 21 22 23 21 H 0.000000 22 H 4.737248 0.000000 23 H 3.949869 2.469539 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2207417 0.8156577 0.6298285 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8790516955 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.745922531354E-01 A.U. after 12 cycles Convg = 0.3675D-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=2.16D-09 Max=1.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.03 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 -0.000366259 0.000152737 -0.000151148 2 6 -0.005736383 0.000714377 0.004090303 3 6 -0.005736285 -0.000714165 0.004090212 4 6 -0.000366314 -0.000152442 -0.000151107 5 6 0.005366443 -0.000119797 -0.005051441 6 6 0.005366437 0.000119716 -0.005051309 7 1 -0.000879640 -0.000072526 0.000627486 8 1 -0.000879657 0.000072557 0.000627477 9 6 -0.002225980 -0.000007856 0.001048979 10 1 0.000238504 0.000045182 0.000175519 11 1 -0.000261574 -0.000001870 -0.000356986 12 6 -0.002226648 0.000007816 0.001049583 13 1 0.000238318 -0.000045154 0.000175536 14 1 -0.000261660 0.000001850 -0.000356790 15 6 0.002614281 -0.000043113 -0.001598014 16 6 0.002614314 0.000042999 -0.001597978 17 8 0.000473701 0.000110291 0.000824799 18 8 0.000473674 -0.000110524 0.000824697 19 8 0.000717162 -0.000000086 0.001478558 20 1 0.000310189 0.000002124 -0.000237257 21 1 0.000310178 -0.000002143 -0.000237212 22 1 0.000108605 -0.000014977 -0.000111966 23 1 0.000108591 0.000015005 -0.000111942 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736383 RMS 0.001895880 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10516 # 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 -0.932514 0.722780 1.410881 2 6 0 -1.561246 1.401361 0.431192 3 6 0 -1.561412 -1.401369 0.431007 4 6 0 -0.932599 -0.722992 1.410784 5 6 0 0.354812 0.677040 -1.202894 6 6 0 0.354799 -0.677014 -1.202908 7 1 0 -1.462082 -2.494594 0.337213 8 1 0 -1.461782 2.494586 0.337540 9 6 0 -2.514654 -0.761131 -0.508885 10 1 0 -2.337545 -1.138448 -1.552218 11 1 0 -3.543793 -1.119986 -0.220218 12 6 0 -2.514575 0.761362 -0.508774 13 1 0 -2.337457 1.138814 -1.552056 14 1 0 -3.543670 1.120282 -0.220027 15 6 0 1.440017 1.137005 -0.284079 16 6 0 1.439997 -1.137015 -0.284101 17 8 0 1.867095 2.224654 0.058981 18 8 0 1.867056 -2.224678 0.058940 19 8 0 2.085856 -0.000016 0.242901 20 1 0 -0.246227 1.385041 -1.773306 21 1 0 -0.246255 -1.384992 -1.773334 22 1 0 -0.329563 1.234254 2.177357 23 1 0 -0.329709 -1.234639 2.177193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347430 0.000000 3 C 2.422328 2.802730 0.000000 4 C 1.445771 2.422328 1.347429 0.000000 5 C 2.913952 2.620335 3.265169 3.232464 0.000000 6 C 3.232412 3.265143 2.620350 2.913914 1.354054 7 H 3.432885 3.898350 1.101728 2.138103 3.966395 8 H 2.138103 1.101728 3.898349 3.432884 2.996068 9 C 2.896664 2.543444 1.483904 2.487868 3.283872 10 H 3.770708 3.314693 2.145854 3.305429 3.266008 11 H 3.588182 3.272923 2.105494 3.104209 4.403870 12 C 2.487866 1.483904 2.543444 2.896663 2.953353 13 H 3.305441 2.145858 3.314711 3.770725 2.753808 14 H 3.104191 2.105492 3.272906 3.588160 4.044829 15 C 2.945059 3.096624 3.995406 3.458533 1.494476 16 C 3.458411 3.995305 3.096727 2.945040 2.304909 17 O 3.452690 3.545402 5.004109 4.284188 2.504883 18 O 4.284021 5.003997 3.545513 3.452623 3.507003 19 O 3.316197 3.911606 3.911743 3.316280 2.354833 20 H 3.323947 2.566974 3.788507 3.879863 1.089901 21 H 3.879804 3.788523 2.566910 3.323842 2.222310 22 H 1.101200 2.143375 3.393184 2.186800 3.493558 23 H 2.186801 3.393184 2.143375 1.101200 3.943104 6 7 8 9 10 6 C 0.000000 7 H 2.996101 0.000000 8 H 3.966358 4.989180 0.000000 9 C 2.953389 2.197426 3.524865 0.000000 10 H 2.753843 2.485058 4.187730 1.123512 0.000000 11 H 4.044864 2.556129 4.208444 1.127490 1.797109 12 C 3.283908 3.524866 2.197428 1.522493 2.174717 13 H 3.266095 4.187752 2.485055 2.174717 2.277262 14 H 4.403906 4.208426 2.556140 2.163799 2.886405 15 C 2.304910 4.690063 3.263415 4.392367 4.588664 16 C 1.494477 3.263604 4.689913 3.978829 3.984714 17 O 3.507005 5.782053 3.351400 5.332646 5.620090 18 O 2.504884 3.351634 5.781888 4.654436 4.631888 19 O 2.354835 4.338165 4.337941 4.723258 4.907642 20 H 2.222310 4.580847 2.676627 3.369062 3.284888 21 H 1.089901 2.676539 4.580876 2.670893 2.117350 22 H 3.943030 4.309644 2.501056 3.996509 4.855042 23 H 3.493505 2.501056 4.309644 3.494740 4.236645 11 12 13 14 15 11 H 0.000000 12 C 2.163799 0.000000 13 H 2.886384 1.123512 0.000000 14 H 2.240268 1.127490 1.797106 0.000000 15 C 5.471422 3.978743 3.984606 4.984127 0.000000 16 C 4.984229 4.392374 4.588710 5.471419 2.274020 17 O 6.367282 4.654310 4.631711 5.529363 1.217812 18 O 5.529517 5.332674 5.620170 6.367301 3.406014 19 O 5.758625 4.723206 4.907596 5.758552 1.409833 20 H 4.422803 2.670846 2.117268 3.654572 2.263348 21 H 3.654608 3.369158 3.285070 4.422907 3.379625 22 H 4.649956 3.494739 4.236657 4.011349 3.033074 23 H 4.011366 3.996508 4.855062 4.649931 3.848959 16 17 18 19 20 16 C 0.000000 17 O 3.406015 0.000000 18 O 1.217812 4.449332 0.000000 19 O 1.409834 2.242953 2.242952 0.000000 20 H 3.379623 2.920335 4.566526 3.379658 0.000000 21 H 2.263350 4.566527 2.920339 3.379660 2.770033 22 H 3.848770 3.208382 4.612703 3.331634 3.954418 23 H 3.033044 4.612969 3.208262 3.331777 4.740901 21 22 23 21 H 0.000000 22 H 4.740817 0.000000 23 H 3.954268 2.468893 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2179224 0.8108807 0.6274843 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3745478098 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.757870986847E-01 A.U. after 12 cycles Convg = 0.3431D-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=1.68D-08 Max=1.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=1.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000514479 0.000117985 -0.000096836 2 6 -0.005170376 0.000560685 0.003624350 3 6 -0.005170252 -0.000560494 0.003624251 4 6 -0.000514553 -0.000117727 -0.000096765 5 6 0.004925436 -0.000090879 -0.004519544 6 6 0.004925427 0.000090790 -0.004519424 7 1 -0.000784432 -0.000047233 0.000559521 8 1 -0.000784451 0.000047260 0.000559515 9 6 -0.002168238 -0.000009678 0.001016903 10 1 0.000190662 0.000039806 0.000169516 11 1 -0.000238475 -0.000002968 -0.000301203 12 6 -0.002168858 0.000009662 0.001017439 13 1 0.000190499 -0.000039778 0.000169528 14 1 -0.000238558 0.000002948 -0.000301031 15 6 0.002403749 -0.000026056 -0.001427122 16 6 0.002403776 0.000025954 -0.001427078 17 8 0.000587867 0.000060177 0.000735760 18 8 0.000587848 -0.000060387 0.000735677 19 8 0.000762623 -0.000000075 0.001172787 20 1 0.000315266 -0.000002010 -0.000255722 21 1 0.000315260 0.000001992 -0.000255687 22 1 0.000072141 -0.000011407 -0.000092431 23 1 0.000072120 0.000011432 -0.000092403 ------------------------------------------------------------------- Cartesian Forces: Max 0.005170376 RMS 0.001718687 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.36396 # 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 -0.934066 0.723058 1.410779 2 6 0 -1.574682 1.402677 0.440461 3 6 0 -1.574848 -1.402684 0.440276 4 6 0 -0.934151 -0.723269 1.410682 5 6 0 0.367677 0.676713 -1.214629 6 6 0 0.367665 -0.676688 -1.214644 7 1 0 -1.485961 -2.497454 0.354077 8 1 0 -1.485661 2.497448 0.354404 9 6 0 -2.520413 -0.761090 -0.506130 10 1 0 -2.331808 -1.137548 -1.547956 11 1 0 -3.552350 -1.120442 -0.228836 12 6 0 -2.520335 0.761321 -0.506017 13 1 0 -2.331725 1.137914 -1.547792 14 1 0 -3.552228 1.120737 -0.228640 15 6 0 1.446275 1.136916 -0.287764 16 6 0 1.446255 -1.136927 -0.287787 17 8 0 1.868422 2.224789 0.060415 18 8 0 1.868383 -2.224813 0.060374 19 8 0 2.087502 -0.000016 0.245058 20 1 0 -0.236307 1.385021 -1.781521 21 1 0 -0.236334 -1.384973 -1.781548 22 1 0 -0.327571 1.233980 2.174842 23 1 0 -0.327719 -1.234364 2.174679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.423068 2.805361 0.000000 4 C 1.446328 2.423068 1.346768 0.000000 5 C 2.930776 2.653132 3.291809 3.247610 0.000000 6 C 3.247558 3.291784 2.653146 2.930738 1.353401 7 H 3.434080 3.902096 1.101750 2.137438 3.996518 8 H 2.137438 1.101750 3.902096 3.434080 3.035095 9 C 2.897194 2.544078 1.483718 2.488338 3.303076 10 H 3.764259 3.313576 2.143910 3.298273 3.269536 11 H 3.597532 3.274944 2.106629 3.114599 4.423592 12 C 2.488337 1.483718 2.544078 2.897193 2.974879 13 H 3.298287 2.143914 3.313595 3.764278 2.758709 14 H 3.114581 2.106626 3.274925 3.597508 4.066323 15 C 2.953363 3.118834 4.013327 3.465752 1.494737 16 C 3.465630 4.013227 3.118936 2.953344 2.304703 17 O 3.454362 3.560235 5.015871 4.285871 2.504898 18 O 4.285704 5.015760 3.560345 3.454296 3.506652 19 O 3.318375 3.926490 3.926626 3.318457 2.355090 20 H 3.334042 2.593986 3.807804 3.888706 1.089891 21 H 3.888647 3.807820 2.593922 3.333936 2.221886 22 H 1.101212 2.142853 3.393584 2.186939 3.504630 23 H 2.186939 3.393584 2.142852 1.101212 3.952620 6 7 8 9 10 6 C 0.000000 7 H 3.035128 0.000000 8 H 3.996481 4.994902 0.000000 9 C 2.974913 2.196590 3.525521 0.000000 10 H 2.758739 2.486470 4.189048 1.123695 0.000000 11 H 4.066355 2.550669 4.207196 1.127351 1.797246 12 C 3.303114 3.525522 2.196591 1.522411 2.174139 13 H 3.269629 4.189072 2.486465 2.174139 2.275462 14 H 4.423629 4.207176 2.550680 2.164005 2.886151 15 C 2.304705 4.713662 3.295403 4.402809 4.586412 16 C 1.494737 3.295590 4.713514 3.990411 3.982685 17 O 3.506653 5.799802 3.377965 5.338382 5.615523 18 O 2.504899 3.378197 5.799639 4.661002 4.627145 19 O 2.355091 4.361045 4.360823 4.730369 4.902976 20 H 2.221885 4.603914 2.713034 3.383719 3.287709 21 H 1.089891 2.712946 4.603943 2.689411 2.122921 22 H 3.952545 4.310528 2.500303 3.997058 4.847713 23 H 3.504578 2.500302 4.310528 3.495516 4.228919 11 12 13 14 15 11 H 0.000000 12 C 2.164004 0.000000 13 H 2.886129 1.123695 0.000000 14 H 2.241179 1.127351 1.797243 0.000000 15 C 5.485015 3.990326 3.982582 4.998879 0.000000 16 C 4.998979 4.402818 4.586463 5.485013 2.273842 17 O 6.376442 4.660877 4.626972 5.539488 1.217746 18 O 5.539640 5.338412 5.615607 6.376461 3.405965 19 O 5.769563 4.730318 4.902934 5.769491 1.409853 20 H 4.436701 2.689367 2.122845 3.671051 2.263614 21 H 3.671083 3.383816 3.287896 4.436807 3.379717 22 H 4.660490 3.495515 4.228932 4.023426 3.036508 23 H 4.023444 3.997056 4.847735 4.660461 3.851448 16 17 18 19 20 16 C 0.000000 17 O 3.405966 0.000000 18 O 1.217746 4.449602 0.000000 19 O 1.409853 2.243178 2.243177 0.000000 20 H 3.379715 2.920244 4.566530 3.380154 0.000000 21 H 2.263616 4.566531 2.920247 3.380156 2.769994 22 H 3.851259 3.205447 4.610471 3.328572 3.960297 23 H 3.036480 4.610736 3.205330 3.328715 4.745635 21 22 23 21 H 0.000000 22 H 4.745551 0.000000 23 H 3.960147 2.468344 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151901 0.8059475 0.6250526 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8605352642 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.768720883425E-01 A.U. after 12 cycles Convg = 0.2975D-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 -0.000656134 0.000092486 -0.000032104 2 6 -0.004676925 0.000443261 0.003227088 3 6 -0.004676781 -0.000443087 0.003226975 4 6 -0.000656212 -0.000092258 -0.000032022 5 6 0.004542410 -0.000069117 -0.004070592 6 6 0.004542403 0.000069023 -0.004070483 7 1 -0.000698234 -0.000028682 0.000497802 8 1 -0.000698257 0.000028706 0.000497801 9 6 -0.002098185 -0.000011327 0.000984430 10 1 0.000150635 0.000035191 0.000162644 11 1 -0.000218561 -0.000003514 -0.000253772 12 6 -0.002098752 0.000011328 0.000984905 13 1 0.000150492 -0.000035164 0.000162652 14 1 -0.000218640 0.000003496 -0.000253624 15 6 0.002216910 -0.000014432 -0.001280394 16 6 0.002216931 0.000014339 -0.001280346 17 8 0.000677550 0.000020644 0.000647919 18 8 0.000677540 -0.000020832 0.000647857 19 8 0.000805068 -0.000000065 0.000916610 20 1 0.000317177 -0.000004375 -0.000267233 21 1 0.000317173 0.000004358 -0.000267205 22 1 0.000041209 -0.000009172 -0.000074470 23 1 0.000041185 0.000009193 -0.000074439 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676925 RMS 0.001567420 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.62277 # 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 -0.936169 0.723288 1.410875 2 6 0 -1.588018 1.403816 0.449513 3 6 0 -1.588183 -1.403822 0.449327 4 6 0 -0.936254 -0.723498 1.410779 5 6 0 0.380692 0.676431 -1.226253 6 6 0 0.380680 -0.676406 -1.226267 7 1 0 -1.509245 -2.499926 0.370500 8 1 0 -1.508946 2.499920 0.370827 9 6 0 -2.526500 -0.761056 -0.503214 10 1 0 -2.326812 -1.136692 -1.543461 11 1 0 -3.560956 -1.120921 -0.236767 12 6 0 -2.526424 0.761286 -0.503100 13 1 0 -2.326735 1.137060 -1.543296 14 1 0 -3.560836 1.121215 -0.236566 15 6 0 1.452609 1.136848 -0.291397 16 6 0 1.452588 -1.136860 -0.291419 17 8 0 1.870047 2.224858 0.061790 18 8 0 1.870007 -2.224883 0.061748 19 8 0 2.089388 -0.000016 0.246900 20 1 0 -0.225362 1.384855 -1.790795 21 1 0 -0.225389 -1.384807 -1.790821 22 1 0 -0.326433 1.233735 2.172685 23 1 0 -0.326581 -1.234119 2.172523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346196 0.000000 3 C 2.423694 2.807639 0.000000 4 C 1.446786 2.423694 1.346195 0.000000 5 C 2.948010 2.685722 3.318357 3.263141 0.000000 6 C 3.263089 3.318333 2.685735 2.947972 1.352837 7 H 3.435099 3.905336 1.101766 2.136865 4.026255 8 H 2.136866 1.101766 3.905336 3.435098 3.073518 9 C 2.897614 2.544623 1.483550 2.488707 3.322788 10 H 3.757860 3.312393 2.141993 3.291187 3.273930 11 H 3.606291 3.276853 2.107746 3.124326 4.443664 12 C 2.488705 1.483550 2.544623 2.897612 2.996912 13 H 3.291201 2.141997 3.312414 3.757881 2.764572 14 H 3.124306 2.107743 3.276831 3.606264 4.088149 15 C 2.962266 3.140960 4.031141 3.473465 1.494973 16 C 3.473343 4.031042 3.141061 2.962248 2.304539 17 O 3.456818 3.575283 5.027610 4.288112 2.504966 18 O 4.287945 5.027500 3.575393 3.456753 3.506370 19 O 3.321446 3.941461 3.941596 3.321528 2.355292 20 H 3.345685 2.622245 3.827813 3.898794 1.089896 21 H 3.898734 3.827829 2.622181 3.345579 2.221435 22 H 1.101222 2.142393 3.393919 2.187040 3.516162 23 H 2.187040 3.393919 2.142392 1.101222 3.962590 6 7 8 9 10 6 C 0.000000 7 H 3.073549 0.000000 8 H 4.026219 4.999847 0.000000 9 C 2.996943 2.195872 3.526093 0.000000 10 H 2.764596 2.487985 4.190269 1.123873 0.000000 11 H 4.088178 2.545574 4.205997 1.127207 1.797445 12 C 3.322828 3.526094 2.195873 1.522342 2.173596 13 H 3.274028 4.190295 2.487979 2.173596 2.273752 14 H 4.443703 4.205974 2.545586 2.164231 2.885990 15 C 2.304540 4.736751 3.326757 4.413640 4.584831 16 C 1.494974 3.326942 4.736605 4.002403 3.981391 17 O 3.506371 5.817087 3.404226 5.344580 5.611638 18 O 2.504967 3.404456 5.816925 4.668110 4.623218 19 O 2.355293 4.383490 4.383269 4.737961 4.899005 20 H 2.221435 4.627210 2.750195 3.399711 3.291728 21 H 1.089896 2.750106 4.627240 2.709633 2.130429 22 H 3.962514 4.311281 2.499651 3.997489 4.840473 23 H 3.516111 2.499650 4.311281 3.496141 4.221250 11 12 13 14 15 11 H 0.000000 12 C 2.164230 0.000000 13 H 2.885966 1.123873 0.000000 14 H 2.242136 1.127208 1.797443 0.000000 15 C 5.498758 4.002321 3.981292 5.013769 0.000000 16 C 5.013868 4.413650 4.584887 5.498758 2.273708 17 O 6.385857 4.667987 4.623049 5.549913 1.217686 18 O 5.550064 5.344611 5.611726 6.385877 3.405902 19 O 5.780722 4.737911 4.898968 5.780652 1.409863 20 H 4.451978 2.709592 2.130358 3.689245 2.263910 21 H 3.689272 3.399810 3.291919 4.452085 3.379748 22 H 4.670332 3.496140 4.221264 4.034664 3.040736 23 H 4.034684 3.997488 4.840497 4.670301 3.854595 16 17 18 19 20 16 C 0.000000 17 O 3.405903 0.000000 18 O 1.217686 4.449740 0.000000 19 O 1.409863 2.243310 2.243310 0.000000 20 H 3.379747 2.920345 4.566475 3.380552 0.000000 21 H 2.263911 4.566476 2.920347 3.380554 2.769662 22 H 3.854406 3.203549 4.608952 3.326707 3.967648 23 H 3.040710 4.609218 3.203433 3.326852 4.751543 21 22 23 21 H 0.000000 22 H 4.751458 0.000000 23 H 3.967499 2.467854 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2125265 0.8008694 0.6225386 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3371087859 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.778631517397E-01 A.U. after 12 cycles Convg = 0.2405D-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= 56 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 -0.000786716 0.000073177 0.000041779 2 6 -0.004247031 0.000351916 0.002888692 3 6 -0.004246870 -0.000351759 0.002888564 4 6 -0.000786790 -0.000072975 0.000041863 5 6 0.004210064 -0.000052504 -0.003692074 6 6 0.004210055 0.000052409 -0.003691976 7 1 -0.000621688 -0.000015439 0.000442855 8 1 -0.000621712 0.000015458 0.000442857 9 6 -0.002019737 -0.000012429 0.000950554 10 1 0.000117589 0.000031256 0.000155215 11 1 -0.000201267 -0.000003799 -0.000213974 12 6 -0.002020252 0.000012445 0.000950973 13 1 0.000117465 -0.000031230 0.000155220 14 1 -0.000201340 0.000003783 -0.000213846 15 6 0.002054298 -0.000006759 -0.001158641 16 6 0.002054311 0.000006671 -0.001158591 17 8 0.000743831 -0.000008984 0.000562446 18 8 0.000743833 0.000008816 0.000562406 19 8 0.000838978 -0.000000056 0.000707177 20 1 0.000316906 -0.000005610 -0.000273305 21 1 0.000316904 0.000005594 -0.000273283 22 1 0.000014597 -0.000007665 -0.000057472 23 1 0.000014572 0.000007683 -0.000057441 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247031 RMS 0.001438544 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.88157 # 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 -0.938859 0.723477 1.411227 2 6 0 -1.601222 1.404799 0.458349 3 6 0 -1.601387 -1.404805 0.458162 4 6 0 -0.938945 -0.723687 1.411131 5 6 0 0.393844 0.676187 -1.237774 6 6 0 0.393832 -0.676162 -1.237787 7 1 0 -1.531832 -2.502040 0.386410 8 1 0 -1.531534 2.502035 0.386737 9 6 0 -2.532864 -0.761027 -0.500155 10 1 0 -2.322528 -1.135879 -1.538772 11 1 0 -3.569585 -1.121413 -0.244031 12 6 0 -2.532790 0.761258 -0.500039 13 1 0 -2.322455 1.136248 -1.538606 14 1 0 -3.569468 1.121707 -0.243826 15 6 0 1.459013 1.136797 -0.294988 16 6 0 1.458992 -1.136809 -0.295010 17 8 0 1.871948 2.224869 0.063080 18 8 0 1.871908 -2.224894 0.063038 19 8 0 2.091507 -0.000017 0.248445 20 1 0 -0.213458 1.384585 -1.801036 21 1 0 -0.213486 -1.384538 -1.801061 22 1 0 -0.326177 1.233510 2.170957 23 1 0 -0.326326 -1.233893 2.170796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345698 0.000000 3 C 2.424224 2.809605 0.000000 4 C 1.447164 2.424223 1.345698 0.000000 5 C 2.965728 2.718088 3.344798 3.279126 0.000000 6 C 3.279075 3.344775 2.718100 2.965690 1.352349 7 H 3.435961 3.908118 1.101776 2.136378 4.055531 8 H 2.136378 1.101776 3.908118 3.435961 3.111244 9 C 2.897928 2.545092 1.483399 2.488973 3.342947 10 H 3.751565 3.311166 2.140119 3.284225 3.279156 11 H 3.614446 3.278649 2.108836 3.133372 4.464042 12 C 2.488972 1.483399 2.545092 2.897926 3.019384 13 H 3.284240 2.140123 3.311189 3.751587 2.771361 14 H 3.133351 2.108834 3.278626 3.614417 4.110263 15 C 2.971833 3.162970 4.048830 3.481730 1.495189 16 C 3.481609 4.048733 3.163070 2.971815 2.304408 17 O 3.460103 3.590496 5.039313 4.290960 2.505080 18 O 4.290794 5.039204 3.590605 3.460039 3.506145 19 O 3.325451 3.956490 3.956625 3.325534 2.355452 20 H 3.358854 2.651625 3.848509 3.910135 1.089912 21 H 3.910075 3.848525 2.651560 3.358748 2.220975 22 H 1.101228 2.141987 3.394191 2.187107 3.528241 23 H 2.187107 3.394191 2.141986 1.101228 3.973084 6 7 8 9 10 6 C 0.000000 7 H 3.111275 0.000000 8 H 4.055496 5.004075 0.000000 9 C 3.019413 2.195265 3.526587 0.000000 10 H 2.771379 2.489562 4.191382 1.124046 0.000000 11 H 4.110289 2.540871 4.204866 1.127062 1.797697 12 C 3.342987 3.526588 2.195266 1.522285 2.173087 13 H 3.279258 4.191409 2.489554 2.173087 2.272127 14 H 4.464083 4.204842 2.540884 2.164472 2.885903 15 C 2.304409 4.759264 3.357379 4.424807 4.583897 16 C 1.495190 3.357561 4.759119 4.014750 3.980809 17 O 3.506146 5.833860 3.430053 5.351185 5.608403 18 O 2.505080 3.430281 5.833700 4.675694 4.620070 19 O 2.355453 4.405422 4.405203 4.745982 4.895716 20 H 2.220974 4.650686 2.787897 3.416956 3.296923 21 H 1.089912 2.787808 4.650716 2.731417 2.139787 22 H 3.973008 4.311907 2.499096 3.997810 4.833374 23 H 3.528191 2.499095 4.311908 3.496626 4.213706 11 12 13 14 15 11 H 0.000000 12 C 2.164471 0.000000 13 H 2.885878 1.124046 0.000000 14 H 2.243120 1.127062 1.797695 0.000000 15 C 5.512614 4.014669 3.980714 5.028763 0.000000 16 C 5.028860 4.424819 4.583957 5.512615 2.273606 17 O 6.395483 4.675572 4.619904 5.560590 1.217632 18 O 5.560738 5.351217 5.608495 6.395504 3.405824 19 O 5.792066 4.745934 4.895682 5.791997 1.409863 20 H 4.468544 2.731379 2.139722 3.709017 2.264230 21 H 3.709041 3.417056 3.297119 4.468653 3.379740 22 H 4.679479 3.496625 4.213721 4.045072 3.045839 23 H 4.045092 3.997808 4.833401 4.679446 3.858458 16 17 18 19 20 16 C 0.000000 17 O 3.405824 0.000000 18 O 1.217632 4.449763 0.000000 19 O 1.409863 2.243364 2.243363 0.000000 20 H 3.379738 2.920603 4.566384 3.380881 0.000000 21 H 2.264231 4.566385 2.920605 3.380882 2.769123 22 H 3.858267 3.202762 4.608194 3.326084 3.976462 23 H 3.045814 4.608461 3.202648 3.326229 4.758635 21 22 23 21 H 0.000000 22 H 4.758550 0.000000 23 H 3.976314 2.467403 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2099119 0.7956615 0.6199500 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8046030447 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.787740554662E-01 A.U. after 12 cycles Convg = 0.2788D-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 -0.000903985 0.000058092 0.000122453 2 6 -0.003872001 0.000279720 0.002600084 3 6 -0.003871827 -0.000279578 0.002599941 4 6 -0.000904049 -0.000057913 0.000122529 5 6 0.003921400 -0.000039670 -0.003372666 6 6 0.003921391 0.000039574 -0.003372580 7 1 -0.000554428 -0.000006237 0.000394460 8 1 -0.000554453 0.000006253 0.000394467 9 6 -0.001935592 -0.000012918 0.000914952 10 1 0.000090538 0.000027862 0.000147479 11 1 -0.000186078 -0.000003937 -0.000180817 12 6 -0.001936056 0.000012946 0.000915323 13 1 0.000090431 -0.000027838 0.000147483 14 1 -0.000186146 0.000003924 -0.000180707 15 6 0.001913645 -0.000001836 -0.001059349 16 6 0.001913657 0.000001754 -0.001059299 17 8 0.000789391 -0.000029918 0.000479895 18 8 0.000789400 0.000029768 0.000479877 19 8 0.000861714 -0.000000050 0.000538959 20 1 0.000315038 -0.000006189 -0.000275084 21 1 0.000315037 0.000006174 -0.000275066 22 1 -0.000008503 -0.000006541 -0.000041181 23 1 -0.000008526 0.000006557 -0.000041152 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921400 RMS 0.001328583 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 4.14037 # 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 -0.942158 0.723632 1.411890 2 6 0 -1.614266 1.405643 0.466973 3 6 0 -1.614430 -1.405649 0.466786 4 6 0 -0.942244 -0.723842 1.411794 5 6 0 0.407119 0.675975 -1.249201 6 6 0 0.407106 -0.675950 -1.249214 7 1 0 -1.553653 -2.503828 0.401757 8 1 0 -1.553355 2.503824 0.402086 9 6 0 -2.539451 -0.761004 -0.496977 10 1 0 -2.318914 -1.135107 -1.533928 11 1 0 -3.578206 -1.121912 -0.250661 12 6 0 -2.539378 0.761235 -0.496860 13 1 0 -2.318845 1.135476 -1.533761 14 1 0 -3.578090 1.122205 -0.250452 15 6 0 1.465482 1.136759 -0.298553 16 6 0 1.465462 -1.136770 -0.298575 17 8 0 1.874097 2.224833 0.064261 18 8 0 1.874057 -2.224858 0.064219 19 8 0 2.093840 -0.000017 0.249719 20 1 0 -0.200671 1.384248 -1.812140 21 1 0 -0.200699 -1.384201 -1.812165 22 1 0 -0.326827 1.233300 2.169727 23 1 0 -0.326977 -1.233683 2.169567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345265 0.000000 3 C 2.424667 2.811292 0.000000 4 C 1.447474 2.424667 1.345264 0.000000 5 C 2.983995 2.750212 3.371117 3.295628 0.000000 6 C 3.295576 3.371094 2.750223 2.983958 1.351925 7 H 3.436684 3.910485 1.101781 2.135965 4.084292 8 H 2.135965 1.101781 3.910485 3.436684 3.148212 9 C 2.898148 2.545492 1.483262 2.489148 3.363484 10 H 3.745425 3.309916 2.138304 3.277444 3.285170 11 H 3.621997 3.280335 2.109894 3.141738 4.484673 12 C 2.489147 1.483262 2.545491 2.898146 3.042225 13 H 3.277460 2.138307 3.309940 3.745450 2.779028 14 H 3.141716 2.109891 3.280310 3.621966 4.132616 15 C 2.982117 3.184835 4.066379 3.490597 1.495388 16 C 3.490476 4.066282 3.184934 2.982100 2.304306 17 O 3.464246 3.605818 5.050964 4.294450 2.505228 18 O 4.294285 5.050856 3.605926 3.464182 3.505969 19 O 3.330404 3.971539 3.971672 3.330487 2.355579 20 H 3.373513 2.681989 3.869850 3.922719 1.089935 21 H 3.922659 3.869867 2.681923 3.373407 2.220517 22 H 1.101231 2.141629 3.394404 2.187145 3.540954 23 H 2.187145 3.394404 2.141628 1.101231 3.984177 6 7 8 9 10 6 C 0.000000 7 H 3.148241 0.000000 8 H 4.084258 5.007652 0.000000 9 C 3.042251 2.194756 3.527010 0.000000 10 H 2.779042 2.491164 4.192379 1.124214 0.000000 11 H 4.132639 2.536564 4.203815 1.126916 1.797989 12 C 3.363526 3.527011 2.194757 1.522240 2.172608 13 H 3.285276 4.192408 2.491155 2.172608 2.270583 14 H 4.484716 4.203789 2.536578 2.164723 2.885878 15 C 2.304307 4.781159 3.387202 4.436255 4.583577 16 C 1.495388 3.387383 4.781015 4.027392 3.980904 17 O 3.505969 5.850094 3.455342 5.358135 5.605777 18 O 2.505229 3.455568 5.849935 4.683680 4.617644 19 O 2.355580 4.426781 4.426563 4.754370 4.893079 20 H 2.220517 4.674296 2.825952 3.435354 3.303257 21 H 1.089936 2.825863 4.674326 2.754606 2.150884 22 H 3.984100 4.312417 2.498631 3.998032 4.826471 23 H 3.540906 2.498630 4.312418 3.496987 4.206353 11 12 13 14 15 11 H 0.000000 12 C 2.164722 0.000000 13 H 2.885851 1.124213 0.000000 14 H 2.244117 1.126916 1.797987 0.000000 15 C 5.526543 4.027313 3.980813 5.043823 0.000000 16 C 5.043917 4.436269 4.583641 5.526545 2.273529 17 O 6.405270 4.683560 4.617481 5.571461 1.217582 18 O 5.571608 5.358169 5.605873 6.405292 3.405731 19 O 5.803545 4.754323 4.893049 5.803477 1.409856 20 H 4.486290 2.754571 2.150824 3.730215 2.264567 21 H 3.730234 3.435454 3.303457 4.486401 3.379707 22 H 4.687939 3.496986 4.206368 4.054667 3.051901 23 H 4.054687 3.998030 4.826499 4.687903 3.863097 16 17 18 19 20 16 C 0.000000 17 O 3.405732 0.000000 18 O 1.217582 4.449691 0.000000 19 O 1.409856 2.243354 2.243354 0.000000 20 H 3.379706 2.920980 4.566275 3.381158 0.000000 21 H 2.264568 4.566276 2.920982 3.381159 2.768449 22 H 3.862906 3.203153 4.608244 3.326729 3.986724 23 H 3.051878 4.608511 3.203041 3.326876 4.766918 21 22 23 21 H 0.000000 22 H 4.766832 0.000000 23 H 3.986577 2.466982 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2073269 0.7903409 0.6172967 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2635778808 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.796164172268E-01 A.U. after 12 cycles Convg = 0.2717D-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 -0.001007264 0.000045973 0.000207076 2 6 -0.003543691 0.000222055 0.002353039 3 6 -0.003543511 -0.000221928 0.002352886 4 6 -0.001007312 -0.000045814 0.000207139 5 6 0.003669786 -0.000029661 -0.003102227 6 6 0.003669777 0.000029566 -0.003102150 7 1 -0.000495587 -0.000000053 0.000352029 8 1 -0.000495613 0.000000067 0.000352039 9 6 -0.001847780 -0.000012891 0.000877851 10 1 0.000068504 0.000024885 0.000139635 11 1 -0.000172568 -0.000003969 -0.000153254 12 6 -0.001848197 0.000012928 0.000878178 13 1 0.000068412 -0.000024863 0.000139638 14 1 -0.000172630 0.000003957 -0.000153160 15 6 0.001791612 0.000001205 -0.000978786 16 6 0.001791622 -0.000001282 -0.000978737 17 8 0.000817648 -0.000043658 0.000400652 18 8 0.000817663 0.000043525 0.000400653 19 8 0.000872635 -0.000000044 0.000405541 20 1 0.000311915 -0.000006428 -0.000273493 21 1 0.000311915 0.000006415 -0.000273480 22 1 -0.000028657 -0.000005627 -0.000025548 23 1 -0.000028677 0.000005641 -0.000025522 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669786 RMS 0.001234333 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 4.39917 # 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 -0.946073 0.723760 1.412914 2 6 0 -1.627121 1.406361 0.475389 3 6 0 -1.627285 -1.406366 0.475202 4 6 0 -0.946159 -0.723969 1.412818 5 6 0 0.420502 0.675791 -1.260544 6 6 0 0.420489 -0.675766 -1.260557 7 1 0 -1.574662 -2.505323 0.416513 8 1 0 -1.574365 2.505320 0.416842 9 6 0 -2.546203 -0.760986 -0.493704 10 1 0 -2.315921 -1.134375 -1.528968 11 1 0 -3.586786 -1.122411 -0.256697 12 6 0 -2.546132 0.761217 -0.493586 13 1 0 -2.315856 1.134745 -1.528801 14 1 0 -3.586672 1.122703 -0.256484 15 6 0 1.472012 1.136728 -0.302109 16 6 0 1.471991 -1.136740 -0.302131 17 8 0 1.876464 2.224761 0.065311 18 8 0 1.876425 -2.224787 0.065269 19 8 0 2.096360 -0.000017 0.250753 20 1 0 -0.187080 1.383873 -1.824002 21 1 0 -0.187108 -1.383827 -1.824026 22 1 0 -0.328401 1.233104 2.169062 23 1 0 -0.328552 -1.233486 2.168903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344888 0.000000 3 C 2.425034 2.812727 0.000000 4 C 1.447729 2.425034 1.344888 0.000000 5 C 3.002867 2.782078 3.397296 3.312696 0.000000 6 C 3.312645 3.397274 2.782088 3.002830 1.351557 7 H 3.437284 3.912479 1.101781 2.135618 4.112503 8 H 2.135618 1.101781 3.912479 3.437284 3.184383 9 C 2.898289 2.545829 1.483140 2.489244 3.384333 10 H 3.739494 3.308660 2.136561 3.270900 3.291923 11 H 3.628955 3.281908 2.110912 3.149436 4.505507 12 C 2.489243 1.483140 2.545829 2.898287 3.065361 13 H 3.270917 2.136564 3.308685 3.739520 2.787517 14 H 3.149414 2.110910 3.281882 3.628922 4.155154 15 C 2.993156 3.206530 4.083770 3.500103 1.495572 16 C 3.499982 4.083675 3.206627 2.993139 2.304226 17 O 3.469259 3.621195 5.062544 4.298603 2.505400 18 O 4.298438 5.062437 3.621303 3.469196 3.505830 19 O 3.336296 3.986562 3.986694 3.336379 2.355682 20 H 3.389608 2.713194 3.891781 3.936522 1.089963 21 H 3.936462 3.891799 2.713128 3.389503 2.220073 22 H 1.101231 2.141313 3.394564 2.187159 3.554385 23 H 2.187159 3.394564 2.141313 1.101231 3.995939 6 7 8 9 10 6 C 0.000000 7 H 3.184410 0.000000 8 H 4.112471 5.010643 0.000000 9 C 3.065385 2.194334 3.527366 0.000000 10 H 2.787526 2.492761 4.193263 1.124375 0.000000 11 H 4.155175 2.532647 4.202847 1.126771 1.798308 12 C 3.384376 3.527367 2.194335 1.522202 2.172160 13 H 3.292034 4.193293 2.492751 2.172160 2.269119 14 H 4.505551 4.202819 2.532662 2.164979 2.885901 15 C 2.304226 4.802414 3.416189 4.447929 4.583832 16 C 1.495572 3.416367 4.802271 4.040269 3.981634 17 O 3.505831 5.865775 3.480016 5.365367 5.603714 18 O 2.505400 3.480240 5.865617 4.691993 4.615880 19 O 2.355683 4.447521 4.447305 4.763054 4.891053 20 H 2.220073 4.697993 2.864189 3.454789 3.310676 21 H 1.089964 2.864100 4.698024 2.779031 2.163591 22 H 3.995861 4.312822 2.498247 3.998170 4.819814 23 H 3.554337 2.498246 4.312822 3.497243 4.199251 11 12 13 14 15 11 H 0.000000 12 C 2.164978 0.000000 13 H 2.885872 1.124375 0.000000 14 H 2.245114 1.126771 1.798307 0.000000 15 C 5.540506 4.040192 3.981547 5.058909 0.000000 16 C 5.059001 4.447944 4.583901 5.540509 2.273468 17 O 6.415166 4.691874 4.615720 5.582468 1.217536 18 O 5.582613 5.365402 5.603813 6.415188 3.405628 19 O 5.815103 4.763008 4.891027 5.815036 1.409843 20 H 4.505097 2.778998 2.163537 3.752672 2.264911 21 H 3.752688 3.454891 3.310880 4.505210 3.379661 22 H 4.695725 3.497242 4.199266 4.063471 3.058997 23 H 4.063492 3.998168 4.819845 4.695687 3.868572 16 17 18 19 20 16 C 0.000000 17 O 3.405628 0.000000 18 O 1.217536 4.449548 0.000000 19 O 1.409843 2.243296 2.243296 0.000000 20 H 3.379660 2.921440 4.566161 3.381399 0.000000 21 H 2.264912 4.566161 2.921441 3.381400 2.767700 22 H 3.868380 3.204775 4.609143 3.328658 3.998407 23 H 3.058975 4.609411 3.204665 3.328805 4.776387 21 22 23 21 H 0.000000 22 H 4.776300 0.000000 23 H 3.998261 2.466589 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2047532 0.7849265 0.6145888 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7147771412 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.803998722229E-01 A.U. after 12 cycles Convg = 0.2757D-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 -0.001096798 0.000036035 0.000292821 2 6 -0.003254785 0.000175775 0.002140334 3 6 -0.003254601 -0.000175660 0.002140173 4 6 -0.001096829 -0.000035895 0.000292869 5 6 0.003449094 -0.000021801 -0.002871782 6 6 0.003449086 0.000021710 -0.002871716 7 1 -0.000444110 0.000003907 0.000314819 8 1 -0.000444136 -0.000003896 0.000314831 9 6 -0.001757946 -0.000012480 0.000839737 10 1 0.000050595 0.000022236 0.000131829 11 1 -0.000160408 -0.000003912 -0.000130301 12 6 -0.001758319 0.000012524 0.000840025 13 1 0.000050516 -0.000022216 0.000131831 14 1 -0.000160465 0.000003903 -0.000130221 15 6 0.001684771 0.000002969 -0.000913190 16 6 0.001684777 -0.000003041 -0.000913142 17 8 0.000832150 -0.000051755 0.000325103 18 8 0.000832168 0.000051637 0.000325119 19 8 0.000872358 -0.000000039 0.000300668 20 1 0.000307726 -0.000006517 -0.000269289 21 1 0.000307726 0.000006504 -0.000269280 22 1 -0.000046277 -0.000004838 -0.000010629 23 1 -0.000046293 0.000004851 -0.000010608 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449094 RMS 0.001152978 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 4.65798 # 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 -0.950603 0.723864 1.414339 2 6 0 -1.639766 1.406966 0.483604 3 6 0 -1.639929 -1.406970 0.483416 4 6 0 -0.950689 -0.724073 1.414244 5 6 0 0.433978 0.675630 -1.271812 6 6 0 0.433966 -0.675606 -1.271824 7 1 0 -1.594834 -2.506559 0.430657 8 1 0 -1.594538 2.506556 0.430987 9 6 0 -2.553068 -0.760970 -0.490361 10 1 0 -2.313499 -1.133684 -1.523928 11 1 0 -3.595293 -1.122902 -0.262180 12 6 0 -2.552998 0.761202 -0.490242 13 1 0 -2.313437 1.134054 -1.523760 14 1 0 -3.595182 1.123194 -0.261963 15 6 0 1.478595 1.136704 -0.305670 16 6 0 1.478575 -1.136716 -0.305692 17 8 0 1.879022 2.224663 0.066210 18 8 0 1.878982 -2.224689 0.066169 19 8 0 2.099038 -0.000017 0.251577 20 1 0 -0.172772 1.383484 -1.836510 21 1 0 -0.172800 -1.383438 -1.836533 22 1 0 -0.330904 1.232920 2.169017 23 1 0 -0.331056 -1.233302 2.168859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344560 0.000000 3 C 2.425334 2.813936 0.000000 4 C 1.447937 2.425333 1.344560 0.000000 5 C 3.022383 2.813672 3.423323 3.330370 0.000000 6 C 3.330319 3.423302 2.813681 3.022347 1.351237 7 H 3.437775 3.914141 1.101777 2.135327 4.140146 8 H 2.135327 1.101777 3.914140 3.437775 3.219735 9 C 2.898363 2.546110 1.483030 2.489276 3.405427 10 H 3.733816 3.307416 2.134903 3.264641 3.299365 11 H 3.635333 3.283369 2.111885 3.156484 4.526489 12 C 2.489275 1.483030 2.546109 2.898361 3.088722 13 H 3.264659 2.134906 3.307442 3.733843 2.796770 14 H 3.156461 2.111882 3.283342 3.635300 4.177827 15 C 3.004975 3.228029 4.100991 3.510273 1.495741 16 C 3.510153 4.100897 3.228125 3.004958 2.304163 17 O 3.475144 3.636581 5.074035 4.303429 2.505585 18 O 4.303264 5.073930 3.636688 3.475082 3.505721 19 O 3.343102 4.001512 4.001643 3.343185 2.355767 20 H 3.407071 2.745096 3.914235 3.951499 1.089994 21 H 3.951439 3.914253 2.745029 3.406967 2.219652 22 H 1.101228 2.141035 3.394675 2.187153 3.568602 23 H 2.187153 3.394675 2.141034 1.101229 4.008431 6 7 8 9 10 6 C 0.000000 7 H 3.219761 0.000000 8 H 4.140115 5.013115 0.000000 9 C 3.088744 2.193984 3.527660 0.000000 10 H 2.796775 2.494327 4.194036 1.124531 0.000000 11 H 4.177844 2.529104 4.201960 1.126630 1.798644 12 C 3.405472 3.527661 2.193985 1.522172 2.171741 13 H 3.299480 4.194068 2.494316 2.171740 2.267738 14 H 4.526536 4.201930 2.529119 2.165235 2.885960 15 C 2.304164 4.823018 3.444315 4.459774 4.584625 16 C 1.495741 3.444491 4.822878 4.053323 3.982955 17 O 3.505722 5.880897 3.504019 5.372820 5.602166 18 O 2.505585 3.504241 5.880741 4.700560 4.614715 19 O 2.355767 4.467607 4.467393 4.771961 4.889591 20 H 2.219651 4.721730 2.902456 3.475141 3.319119 21 H 1.089994 2.902367 4.721763 2.804518 2.177772 22 H 4.008353 4.313133 2.497933 3.998238 4.813454 23 H 3.568555 2.497932 4.313134 3.497411 4.192455 11 12 13 14 15 11 H 0.000000 12 C 2.165234 0.000000 13 H 2.885930 1.124531 0.000000 14 H 2.246096 1.126630 1.798643 0.000000 15 C 5.554463 4.053247 3.982871 5.073983 0.000000 16 C 5.074073 4.459790 4.584697 5.554467 2.273420 17 O 6.425119 4.700443 4.614558 5.593553 1.217494 18 O 5.593697 5.372857 5.602269 6.425143 3.405515 19 O 5.826683 4.771917 4.889569 5.826617 1.409826 20 H 4.524835 2.804487 2.177722 3.776219 2.265256 21 H 3.776232 3.475244 3.319326 4.524950 3.379610 22 H 4.702856 3.497410 4.192471 4.071512 3.067185 23 H 4.071533 3.998236 4.813486 4.702817 3.874927 16 17 18 19 20 16 C 0.000000 17 O 3.405516 0.000000 18 O 1.217494 4.449352 0.000000 19 O 1.409826 2.243205 2.243205 0.000000 20 H 3.379609 2.921949 4.566048 3.381613 0.000000 21 H 2.265256 4.566048 2.921950 3.381613 2.766922 22 H 3.874736 3.207666 4.610926 3.331866 4.011474 23 H 3.067164 4.611193 3.207558 3.332015 4.787024 21 22 23 21 H 0.000000 22 H 4.786937 0.000000 23 H 4.011328 2.466222 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2021751 0.7794371 0.6118368 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1590801368 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.811323186915E-01 A.U. after 12 cycles Convg = 0.2741D-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 -0.001173309 0.000027783 0.000377150 2 6 -0.002998920 0.000138609 0.001955808 3 6 -0.002998736 -0.000138506 0.001955644 4 6 -0.001173322 -0.000027661 0.000377182 5 6 0.003253820 -0.000015610 -0.002673574 6 6 0.003253814 0.000015522 -0.002673518 7 1 -0.000398955 0.000006246 0.000282090 8 1 -0.000398981 -0.000006236 0.000282104 9 6 -0.001667483 -0.000011826 0.000801153 10 1 0.000036041 0.000019848 0.000124161 11 1 -0.000149351 -0.000003774 -0.000111100 12 6 -0.001667815 0.000011873 0.000801408 13 1 0.000035972 -0.000019829 0.000124163 14 1 -0.000149402 0.000003767 -0.000111032 15 6 0.001590135 0.000003874 -0.000859239 16 6 0.001590140 -0.000003941 -0.000859194 17 8 0.000836180 -0.000055647 0.000253632 18 8 0.000836200 0.000055544 0.000253662 19 8 0.000862202 -0.000000035 0.000218704 20 1 0.000302576 -0.000006550 -0.000263088 21 1 0.000302577 0.000006539 -0.000263080 22 1 -0.000061686 -0.000004143 0.000003473 23 1 -0.000061699 0.000004154 0.000003491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253820 RMS 0.001082130 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 4.91678 # 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 -0.955738 0.723949 1.416196 2 6 0 -1.652183 1.407470 0.491622 3 6 0 -1.652344 -1.407474 0.491434 4 6 0 -0.955824 -0.724157 1.416101 5 6 0 0.447536 0.675490 -1.283010 6 6 0 0.447523 -0.675467 -1.283022 7 1 0 -1.614157 -2.507567 0.444181 8 1 0 -1.613863 2.507565 0.444512 9 6 0 -2.559996 -0.760958 -0.486970 10 1 0 -2.311598 -1.133035 -1.518842 11 1 0 -3.603700 -1.123381 -0.267151 12 6 0 -2.559928 0.761189 -0.486850 13 1 0 -2.311540 1.133407 -1.518673 14 1 0 -3.603590 1.123672 -0.266931 15 6 0 1.485225 1.136683 -0.309248 16 6 0 1.485205 -1.136696 -0.309269 17 8 0 1.881743 2.224548 0.066943 18 8 0 1.881704 -2.224574 0.066902 19 8 0 2.101842 -0.000017 0.252221 20 1 0 -0.157833 1.383097 -1.849556 21 1 0 -0.157861 -1.383052 -1.849580 22 1 0 -0.334335 1.232751 2.169636 23 1 0 -0.334488 -1.233132 2.169479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344274 0.000000 3 C 2.425574 2.814943 0.000000 4 C 1.448106 2.425574 1.344274 0.000000 5 C 3.042571 2.844983 3.449186 3.348676 0.000000 6 C 3.348624 3.449166 2.844990 3.042535 1.350957 7 H 3.438172 3.915509 1.101770 2.135084 4.167208 8 H 2.135084 1.101770 3.915508 3.438172 3.254258 9 C 2.898385 2.546339 1.482932 2.489258 3.426706 10 H 3.728431 3.306200 2.133340 3.258711 3.307446 11 H 3.641152 3.284716 2.112806 3.162905 4.547573 12 C 2.489257 1.482932 2.546339 2.898383 3.112242 13 H 3.258729 2.133343 3.306228 3.728460 2.806729 14 H 3.162882 2.112803 3.284688 3.641117 4.200584 15 C 3.017583 3.249315 4.118030 3.521119 1.495898 16 C 3.520999 4.117937 3.249409 3.017567 2.304115 17 O 3.481893 3.651931 5.085425 4.308929 2.505774 18 O 4.308765 5.085320 3.652037 3.481832 3.505635 19 O 3.350785 4.016346 4.016475 3.350868 2.355838 20 H 3.425824 2.777551 3.937141 3.967597 1.090024 21 H 3.967537 3.937160 2.777484 3.425720 2.219257 22 H 1.101223 2.140790 3.394745 2.187133 3.583661 23 H 2.187133 3.394746 2.140789 1.101223 4.021701 6 7 8 9 10 6 C 0.000000 7 H 3.254282 0.000000 8 H 4.167178 5.015132 0.000000 9 C 3.112263 2.193695 3.527898 0.000000 10 H 2.806729 2.495841 4.194706 1.124679 0.000000 11 H 4.200599 2.525915 4.201152 1.126494 1.798986 12 C 3.426752 3.527899 2.193696 1.522147 2.171350 13 H 3.307565 4.194739 2.495829 2.171350 2.266442 14 H 4.547621 4.201121 2.525931 2.165487 2.886044 15 C 2.304116 4.842973 3.471573 4.471739 4.585914 16 C 1.495898 3.471746 4.842834 4.066499 3.984821 17 O 3.505635 5.895468 3.527310 5.380438 5.601089 18 O 2.505774 3.527530 5.895313 4.709315 4.614090 19 O 2.355838 4.487015 4.486803 4.781022 4.888645 20 H 2.219257 4.745459 2.940612 3.496284 3.328513 21 H 1.090025 2.940522 4.745492 2.830894 2.193281 22 H 4.021622 4.313365 2.497678 3.998249 4.807430 23 H 3.583615 2.497677 4.313365 3.497508 4.186012 11 12 13 14 15 11 H 0.000000 12 C 2.165486 0.000000 13 H 2.886014 1.124679 0.000000 14 H 2.247052 1.126494 1.798985 0.000000 15 C 5.568377 4.066424 3.984740 5.089008 0.000000 16 C 5.089097 4.471756 4.585989 5.568383 2.273379 17 O 6.435086 4.709198 4.613935 5.604666 1.217455 18 O 5.604808 5.380476 5.601195 6.435111 3.405398 19 O 5.838228 4.780979 4.888626 5.838164 1.409805 20 H 4.545375 2.830865 2.193236 3.800690 2.265593 21 H 3.800700 3.496388 3.328723 4.545491 3.379559 22 H 4.709356 3.497507 4.186029 4.078822 3.076507 23 H 4.078843 3.998248 4.807464 4.709315 3.882199 16 17 18 19 20 16 C 0.000000 17 O 3.405399 0.000000 18 O 1.217455 4.449122 0.000000 19 O 1.409805 2.243092 2.243092 0.000000 20 H 3.379558 2.922479 4.565941 3.381805 0.000000 21 H 2.265593 4.565941 2.922479 3.381805 2.766149 22 H 3.882007 3.211850 4.613612 3.336339 4.025875 23 H 3.076488 4.613879 3.211743 3.336488 4.798802 21 22 23 21 H 0.000000 22 H 4.798715 0.000000 23 H 4.025731 2.465882 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1995801 0.7738911 0.6090503 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.5974510747 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.818201893700E-01 A.U. after 12 cycles Convg = 0.2872D-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 -0.001237704 0.000020904 0.000457949 2 6 -0.002770786 0.000108827 0.001794387 3 6 -0.002770607 -0.000108737 0.001794223 4 6 -0.001237702 -0.000020797 0.000457966 5 6 0.003079189 -0.000010731 -0.002501030 6 6 0.003079185 0.000010649 -0.002500984 7 1 -0.000359185 0.000007418 0.000253175 8 1 -0.000359211 -0.000007411 0.000253192 9 6 -0.001577565 -0.000011032 0.000762571 10 1 0.000024206 0.000017674 0.000116698 11 1 -0.000139217 -0.000003564 -0.000094944 12 6 -0.001577862 0.000011082 0.000762795 13 1 0.000024146 -0.000017657 0.000116700 14 1 -0.000139263 0.000003559 -0.000094885 15 6 0.001505281 0.000004203 -0.000814200 16 6 0.001505285 -0.000004264 -0.000814158 17 8 0.000832566 -0.000056547 0.000186574 18 8 0.000832585 0.000056457 0.000186615 19 8 0.000843852 -0.000000031 0.000154818 20 1 0.000296542 -0.000006567 -0.000255392 21 1 0.000296544 0.000006557 -0.000255387 22 1 -0.000075136 -0.000003529 0.000016651 23 1 -0.000075145 0.000003539 0.000016664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079189 RMS 0.001019818 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.17559 # 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 -0.961461 0.724017 1.418508 2 6 0 -1.664356 1.407885 0.499450 3 6 0 -1.664517 -1.407888 0.499260 4 6 0 -0.961547 -0.724224 1.418412 5 6 0 0.461159 0.675368 -1.294143 6 6 0 0.461146 -0.675344 -1.294155 7 1 0 -1.632632 -2.508379 0.457083 8 1 0 -1.632339 2.508377 0.457415 9 6 0 -2.566946 -0.760947 -0.483551 10 1 0 -2.310173 -1.132430 -1.513739 11 1 0 -3.611982 -1.123840 -0.271649 12 6 0 -2.566878 0.761178 -0.483430 13 1 0 -2.310118 1.132803 -1.513570 14 1 0 -3.611875 1.124131 -0.271426 15 6 0 1.491894 1.136666 -0.312852 16 6 0 1.491874 -1.136678 -0.312873 17 8 0 1.884605 2.224424 0.067499 18 8 0 1.884566 -2.224450 0.067458 19 8 0 2.104740 -0.000017 0.252710 20 1 0 -0.142351 1.382725 -1.863037 21 1 0 -0.142378 -1.382680 -1.863060 22 1 0 -0.338682 1.232594 2.170951 23 1 0 -0.338835 -1.232974 2.170794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344026 0.000000 3 C 2.425762 2.815773 0.000000 4 C 1.448241 2.425762 1.344026 0.000000 5 C 3.063444 2.875999 3.474874 3.367626 0.000000 6 C 3.367575 3.474855 2.876005 3.063408 1.350712 7 H 3.438486 3.916621 1.101760 2.134881 4.193685 8 H 2.134881 1.101760 3.916621 3.438486 3.287949 9 C 2.898366 2.546525 1.482845 2.489200 3.448112 10 H 3.723371 3.305028 2.131881 3.253143 3.316118 11 H 3.646432 3.285951 2.113671 3.168723 4.568711 12 C 2.489199 1.482845 2.546524 2.898364 3.135862 13 H 3.253162 2.131883 3.305056 3.723401 2.817334 14 H 3.168700 2.113668 3.285922 3.646396 4.223380 15 C 3.030980 3.270369 4.134878 3.532642 1.496042 16 C 3.532523 4.134786 3.270462 3.030964 2.304078 17 O 3.489490 3.667212 5.096703 4.315098 2.505961 18 O 4.314935 5.096599 3.667317 3.489429 3.505565 19 O 3.359300 4.031024 4.031152 3.359383 2.355899 20 H 3.445777 2.810423 3.960424 3.984750 1.090054 21 H 3.984690 3.960445 2.810356 3.445673 2.218893 22 H 1.101215 2.140574 3.394781 2.187101 3.599600 23 H 2.187101 3.394781 2.140573 1.101215 4.035783 6 7 8 9 10 6 C 0.000000 7 H 3.287971 0.000000 8 H 4.193657 5.016756 0.000000 9 C 3.135880 2.193457 3.528085 0.000000 10 H 2.817331 2.497286 4.195281 1.124820 0.000000 11 H 4.223392 2.523059 4.200420 1.126364 1.799325 12 C 3.448160 3.528085 2.193458 1.522125 2.170988 13 H 3.316239 4.195314 2.497273 2.170987 2.265233 14 H 4.568762 4.200388 2.523075 2.165731 2.886146 15 C 2.304078 4.862285 3.497962 4.483777 4.587662 16 C 1.496043 3.498133 4.862148 4.079745 3.987187 17 O 3.505566 5.909497 3.549867 5.388172 5.600442 18 O 2.505962 3.550085 5.909343 4.718200 4.613949 19 O 2.355899 4.505729 4.505519 4.790171 4.888166 20 H 2.218892 4.769128 2.978533 3.518092 3.338782 21 H 1.090055 2.978442 4.769163 2.857993 2.209974 22 H 4.035704 4.313528 2.497474 3.998217 4.801776 23 H 3.599554 2.497473 4.313529 3.497547 4.179960 11 12 13 14 15 11 H 0.000000 12 C 2.165730 0.000000 13 H 2.886114 1.124820 0.000000 14 H 2.247971 1.126365 1.799324 0.000000 15 C 5.582217 4.079672 3.987109 5.103953 0.000000 16 C 5.104039 4.483795 4.587740 5.582224 2.273344 17 O 6.445027 4.718084 4.613797 5.615764 1.217418 18 O 5.615904 5.388210 5.600551 6.445052 3.405279 19 O 5.849688 4.790130 4.888149 5.849625 1.409783 20 H 4.566589 2.857966 2.209933 3.825924 2.265916 21 H 3.825930 3.518197 3.338996 4.566707 3.379511 22 H 4.715249 3.497546 4.179978 4.085432 3.086987 23 H 4.085454 3.998216 4.801812 4.715206 3.890406 16 17 18 19 20 16 C 0.000000 17 O 3.405279 0.000000 18 O 1.217418 4.448874 0.000000 19 O 1.409783 2.242967 2.242966 0.000000 20 H 3.379510 2.923008 4.565842 3.381979 0.000000 21 H 2.265917 4.565843 2.923009 3.381979 2.765405 22 H 3.890214 3.217334 4.617214 3.342048 4.041552 23 H 3.086968 4.617481 3.217228 3.342198 4.811682 21 22 23 21 H 0.000000 22 H 4.811594 0.000000 23 H 4.041409 2.465568 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1969591 0.7683055 0.6062381 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0308957328 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.824687150413E-01 A.U. after 12 cycles Convg = 0.2518D-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 -0.001290916 0.000015186 0.000533543 2 6 -0.002566092 0.000085052 0.001652015 3 6 -0.002565918 -0.000084972 0.001651855 4 6 -0.001290903 -0.000015094 0.000533548 5 6 0.002921190 -0.000006901 -0.002348737 6 6 0.002921189 0.000006824 -0.002348700 7 1 -0.000324007 0.000007769 0.000227517 8 1 -0.000324032 -0.000007763 0.000227534 9 6 -0.001489165 -0.000010175 0.000724353 10 1 0.000014585 0.000015686 0.000109486 11 1 -0.000129878 -0.000003296 -0.000081273 12 6 -0.001489430 0.000010225 0.000724551 13 1 0.000014532 -0.000015670 0.000109487 14 1 -0.000129920 0.000003292 -0.000081222 15 6 0.001428312 0.000004151 -0.000775895 16 6 0.001428315 -0.000004206 -0.000775857 17 8 0.000823627 -0.000055414 0.000124177 18 8 0.000823645 0.000055336 0.000124227 19 8 0.000819121 -0.000000028 0.000104994 20 1 0.000289702 -0.000006573 -0.000246616 21 1 0.000289703 0.000006565 -0.000246613 22 1 -0.000086826 -0.000002994 0.000028809 23 1 -0.000086832 0.000003002 0.000028818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921190 RMS 0.000964448 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.43439 # 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 -0.967753 0.724070 1.421285 2 6 0 -1.676278 1.408223 0.507090 3 6 0 -1.676438 -1.408226 0.506900 4 6 0 -0.967839 -0.724278 1.421189 5 6 0 0.474834 0.675260 -1.305212 6 6 0 0.474821 -0.675237 -1.305224 7 1 0 -1.650267 -2.509024 0.469364 8 1 0 -1.649976 2.509022 0.469698 9 6 0 -2.573878 -0.760937 -0.480123 10 1 0 -2.309178 -1.131870 -1.508646 11 1 0 -3.620120 -1.124276 -0.275711 12 6 0 -2.573812 0.761169 -0.480001 13 1 0 -2.309126 1.132243 -1.508476 14 1 0 -3.620014 1.124567 -0.275486 15 6 0 1.498595 1.136649 -0.316489 16 6 0 1.498575 -1.136662 -0.316510 17 8 0 1.887590 2.224296 0.067869 18 8 0 1.887550 -2.224323 0.067828 19 8 0 2.107705 -0.000017 0.253068 20 1 0 -0.126409 1.382375 -1.876856 21 1 0 -0.126436 -1.382331 -1.876879 22 1 0 -0.343925 1.232450 2.172978 23 1 0 -0.344079 -1.232830 2.172821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343809 0.000000 3 C 2.425907 2.816450 0.000000 4 C 1.448348 2.425906 1.343809 0.000000 5 C 3.085000 2.906709 3.500377 3.387222 0.000000 6 C 3.387172 3.500360 2.906713 3.084964 1.350497 7 H 3.438732 3.917515 1.101748 2.134712 4.219578 8 H 2.134713 1.101748 3.917515 3.438732 3.320813 9 C 2.898315 2.546670 1.482766 2.489115 3.469593 10 H 3.718659 3.303911 2.130530 3.247962 3.325331 11 H 3.651196 3.287074 2.114476 3.173967 4.589864 12 C 2.489114 1.482766 2.546670 2.898314 3.159524 13 H 3.247981 2.130533 3.303940 3.718690 2.828530 14 H 3.173943 2.114473 3.287044 3.651159 4.246173 15 C 3.045152 3.291178 4.151529 3.544838 1.496175 16 C 3.544719 4.151439 3.291270 3.045137 2.304049 17 O 3.497913 3.682396 5.107862 4.321925 2.506141 18 O 4.321762 5.107760 3.682501 3.497852 3.505508 19 O 3.368602 4.045516 4.045643 3.368684 2.355951 20 H 3.466837 2.843583 3.984011 4.002886 1.090083 21 H 4.002827 3.984032 2.843515 3.466734 2.218560 22 H 1.101205 2.140383 3.394786 2.187061 3.616439 23 H 2.187061 3.394787 2.140383 1.101205 4.050696 6 7 8 9 10 6 C 0.000000 7 H 3.320834 0.000000 8 H 4.219551 5.018046 0.000000 9 C 3.159541 2.193260 3.528227 0.000000 10 H 2.828523 2.498648 4.195770 1.124952 0.000000 11 H 4.246183 2.520513 4.199758 1.126243 1.799654 12 C 3.469642 3.528228 2.193261 1.522106 2.170653 13 H 3.325456 4.195804 2.498634 2.170653 2.264113 14 H 4.589916 4.199724 2.520529 2.165964 2.886257 15 C 2.304049 4.880966 3.523492 4.495847 4.589831 16 C 1.496175 3.523660 4.880831 4.093019 3.990011 17 O 3.505508 5.923001 3.571681 5.395980 5.600188 18 O 2.506141 3.571896 5.922849 4.727165 4.614244 19 O 2.355952 4.523743 4.523535 4.799353 4.888106 20 H 2.218560 4.792690 3.016107 3.540445 3.349849 21 H 1.090083 3.016016 4.792726 2.885659 2.227709 22 H 4.050617 4.313635 2.497312 3.998152 4.796517 23 H 3.616394 2.497312 4.313636 3.497542 4.174327 11 12 13 14 15 11 H 0.000000 12 C 2.165964 0.000000 13 H 2.886225 1.124951 0.000000 14 H 2.248843 1.126243 1.799653 0.000000 15 C 5.595953 4.092947 3.989936 5.118787 0.000000 16 C 5.118872 4.495867 4.589913 5.595962 2.273312 17 O 6.454909 4.727050 4.614094 5.626810 1.217384 18 O 5.626949 5.396020 5.600300 6.454935 3.405160 19 O 5.861019 4.799312 4.888093 5.860958 1.409760 20 H 4.588353 2.885634 2.227673 3.851770 2.266222 21 H 3.851773 3.540552 3.350066 4.588473 3.379468 22 H 4.720560 3.497541 4.174345 4.091377 3.098629 23 H 4.091399 3.998150 4.796554 4.720517 3.899557 16 17 18 19 20 16 C 0.000000 17 O 3.405161 0.000000 18 O 1.217383 4.448618 0.000000 19 O 1.409760 2.242837 2.242837 0.000000 20 H 3.379467 2.923521 4.565752 3.382137 0.000000 21 H 2.266222 4.565753 2.923521 3.382137 2.764706 22 H 3.899365 3.224112 4.621733 3.348958 4.058441 23 H 3.098611 4.622000 3.224007 3.349108 4.825615 21 22 23 21 H 0.000000 22 H 4.825527 0.000000 23 H 4.058299 2.465279 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1943064 0.7626959 0.6034077 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4604251686 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.830821607999E-01 A.U. after 12 cycles Convg = 0.2705D-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 -0.001333840 0.000010478 0.000602684 2 6 -0.002381443 0.000066151 0.001525540 3 6 -0.002381275 -0.000066081 0.001525384 4 6 -0.001333817 -0.000010399 0.000602678 5 6 0.002776562 -0.000003919 -0.002212361 6 6 0.002776563 0.000003848 -0.002212332 7 1 -0.000292778 0.000007559 0.000204666 8 1 -0.000292802 -0.000007554 0.000204683 9 6 -0.001403052 -0.000009308 0.000686768 10 1 0.000006783 0.000013864 0.000102558 11 1 -0.000121239 -0.000002983 -0.000069660 12 6 -0.001403290 0.000009358 0.000686945 13 1 0.000006738 -0.000013850 0.000102560 14 1 -0.000121276 0.000002979 -0.000069616 15 6 0.001357779 0.000003866 -0.000742607 16 6 0.001357782 -0.000003918 -0.000742574 17 8 0.000811180 -0.000052979 0.000066580 18 8 0.000811193 0.000052913 0.000066635 19 8 0.000789781 -0.000000024 0.000065967 20 1 0.000282152 -0.000006565 -0.000237100 21 1 0.000282154 0.000006558 -0.000237099 22 1 -0.000096925 -0.000002535 0.000039847 23 1 -0.000096929 0.000002542 0.000039854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776563 RMS 0.000914749 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.69320 # 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 -0.974591 0.724113 1.424531 2 6 0 -1.687944 1.408496 0.514550 3 6 0 -1.688103 -1.408499 0.514359 4 6 0 -0.974677 -0.724319 1.424435 5 6 0 0.488545 0.675165 -1.316216 6 6 0 0.488532 -0.675143 -1.316228 7 1 0 -1.667081 -2.509528 0.481036 8 1 0 -1.666791 2.509527 0.481370 9 6 0 -2.580762 -0.760928 -0.476701 10 1 0 -2.308571 -1.131355 -1.503583 11 1 0 -3.628098 -1.124685 -0.279376 12 6 0 -2.580697 0.761160 -0.476578 13 1 0 -2.308521 1.131729 -1.503413 14 1 0 -3.627993 1.124975 -0.279148 15 6 0 1.505319 1.136634 -0.320164 16 6 0 1.505299 -1.136647 -0.320184 17 8 0 1.890682 2.224168 0.068048 18 8 0 1.890643 -2.224195 0.068007 19 8 0 2.110712 -0.000017 0.253314 20 1 0 -0.110087 1.382053 -1.890922 21 1 0 -0.110114 -1.382009 -1.890945 22 1 0 -0.350040 1.232318 2.175724 23 1 0 -0.350194 -1.232697 2.175568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343621 0.000000 3 C 2.426014 2.816994 0.000000 4 C 1.448432 2.426013 1.343621 0.000000 5 C 3.107226 2.937104 3.525685 3.407454 0.000000 6 C 3.407404 3.525669 2.937107 3.107190 1.350308 7 H 3.438918 3.918223 1.101734 2.134572 4.244892 8 H 2.134572 1.101735 3.918223 3.438918 3.352860 9 C 2.898243 2.546783 1.482696 2.489009 3.491102 10 H 3.714312 3.302860 2.129291 3.243184 3.335038 11 H 3.655468 3.288088 2.115218 3.178665 4.610991 12 C 2.489009 1.482696 2.546783 2.898241 3.183180 13 H 3.243205 2.129294 3.302890 3.714344 2.840259 14 H 3.178641 2.115215 3.288057 3.655431 4.268925 15 C 3.060079 3.311734 4.167982 3.557689 1.496297 16 C 3.557571 4.167893 3.311824 3.060064 2.304025 17 O 3.507136 3.697465 5.118903 4.329394 2.506309 18 O 4.329231 5.118802 3.697569 3.507076 3.505459 19 O 3.378640 4.059796 4.059921 3.378722 2.355997 20 H 3.488908 2.876913 4.007829 4.021929 1.090109 21 H 4.021871 4.007851 2.876845 3.488806 2.218259 22 H 1.101193 2.140215 3.394769 2.187015 3.634183 23 H 2.187015 3.394769 2.140215 1.101193 4.066445 6 7 8 9 10 6 C 0.000000 7 H 3.352878 0.000000 8 H 4.244867 5.019056 0.000000 9 C 3.183195 2.193097 3.528331 0.000000 10 H 2.840249 2.499917 4.196182 1.125075 0.000000 11 H 4.268933 2.518254 4.199162 1.126129 1.799966 12 C 3.491153 3.528331 2.193097 1.522088 2.170347 13 H 3.335166 4.196217 2.499902 2.170347 2.263084 14 H 4.611045 4.199127 2.518271 2.166184 2.886372 15 C 2.304026 4.899035 3.548179 4.507916 4.592386 16 C 1.496297 3.548345 4.898901 4.106282 3.993252 17 O 3.505460 5.936002 3.592754 5.403829 5.600294 18 O 2.506309 3.592967 5.935852 4.736172 4.614932 19 O 2.355998 4.541060 4.540854 4.808517 4.888423 20 H 2.218259 4.816100 3.053243 3.563232 3.361634 21 H 1.090109 3.053152 4.816137 2.913748 2.246350 22 H 4.066366 4.313696 2.497185 3.998062 4.791669 23 H 3.634138 2.497184 4.313697 3.497503 4.169132 11 12 13 14 15 11 H 0.000000 12 C 2.166183 0.000000 13 H 2.886339 1.125074 0.000000 14 H 2.249660 1.126130 1.799966 0.000000 15 C 5.609563 4.106212 3.993180 5.133490 0.000000 16 C 5.133573 4.507937 4.592471 5.609573 2.273282 17 O 6.464708 4.736058 4.614783 5.637779 1.217351 18 O 5.637916 5.403870 5.600408 6.464736 3.405044 19 O 5.872187 4.808478 4.888412 5.872126 1.409736 20 H 4.610554 2.913725 2.246317 3.878088 2.266506 21 H 3.878089 3.563340 3.361853 4.610676 3.379429 22 H 4.725319 3.497503 4.169150 4.096693 3.111425 23 H 4.096715 3.998061 4.791707 4.725274 3.909646 16 17 18 19 20 16 C 0.000000 17 O 3.405044 0.000000 18 O 1.217351 4.448363 0.000000 19 O 1.409736 2.242708 2.242708 0.000000 20 H 3.379429 2.924004 4.565671 3.382280 0.000000 21 H 2.266506 4.565671 2.924004 3.382280 2.764062 22 H 3.909455 3.232167 4.627160 3.357024 4.076470 23 H 3.111407 4.627428 3.232063 3.357174 4.840548 21 22 23 21 H 0.000000 22 H 4.840461 0.000000 23 H 4.076329 2.465015 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1916195 0.7570759 0.6005652 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8870297333 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.836640259491E-01 A.U. after 11 cycles Convg = 0.9543D-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 -0.001367300 0.000006670 0.000664479 2 6 -0.002214200 0.000051193 0.001412515 3 6 -0.002214046 -0.000051132 0.001412370 4 6 -0.001367267 -0.000006604 0.000664463 5 6 0.002642733 -0.000001606 -0.002088506 6 6 0.002642740 0.000001543 -0.002088493 7 1 -0.000264991 0.000006994 0.000184279 8 1 -0.000265012 -0.000006990 0.000184297 9 6 -0.001319812 -0.000008467 0.000650011 10 1 0.000000500 0.000012200 0.000095949 11 1 -0.000113222 -0.000002638 -0.000059781 12 6 -0.001320023 0.000008517 0.000650168 13 1 0.000000460 -0.000012188 0.000095950 14 1 -0.000113256 0.000002636 -0.000059744 15 6 0.001292597 0.000003412 -0.000713036 16 6 0.001292602 -0.000003460 -0.000713006 17 8 0.000796590 -0.000049741 0.000013842 18 8 0.000796601 0.000049685 0.000013898 19 8 0.000757434 -0.000000022 0.000035153 20 1 0.000273999 -0.000006532 -0.000227128 21 1 0.000274002 0.000006525 -0.000227128 22 1 -0.000105564 -0.000002147 0.000049723 23 1 -0.000105565 0.000002153 0.000049726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642740 RMS 0.000869716 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.95201 # 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 -0.981948 0.724145 1.428241 2 6 0 -1.699353 1.408713 0.521835 3 6 0 -1.699511 -1.408715 0.521644 4 6 0 -0.982033 -0.724351 1.428146 5 6 0 0.502276 0.675082 -1.327149 6 6 0 0.502263 -0.675059 -1.327161 7 1 0 -1.683100 -2.509917 0.492111 8 1 0 -1.682811 2.509916 0.492447 9 6 0 -2.587573 -0.760920 -0.473298 10 1 0 -2.308310 -1.130886 -1.498571 11 1 0 -3.635904 -1.125063 -0.282680 12 6 0 -2.587510 0.761152 -0.473174 13 1 0 -2.308263 1.131260 -1.498400 14 1 0 -3.635802 1.125353 -0.282449 15 6 0 1.512060 1.136619 -0.323878 16 6 0 1.512040 -1.136633 -0.323898 17 8 0 1.893873 2.224044 0.068034 18 8 0 1.893833 -2.224072 0.067993 19 8 0 2.113742 -0.000017 0.253463 20 1 0 -0.093460 1.381760 -1.905156 21 1 0 -0.093487 -1.381717 -1.905179 22 1 0 -0.356995 1.232197 2.179183 23 1 0 -0.357148 -1.232577 2.179027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343456 0.000000 3 C 2.426089 2.817428 0.000000 4 C 1.448496 2.426089 1.343456 0.000000 5 C 3.130096 2.967175 3.550790 3.428299 0.000000 6 C 3.428250 3.550776 2.967177 3.130061 1.350141 7 H 3.439056 3.918776 1.101720 2.134455 4.269636 8 H 2.134455 1.101720 3.918776 3.439056 3.384103 9 C 2.898155 2.546867 1.482633 2.488892 3.512596 10 H 3.710337 3.301883 2.128166 3.238819 3.345190 11 H 3.659277 3.288996 2.115896 3.182849 4.632059 12 C 2.488891 1.482633 2.546867 2.898153 3.206783 13 H 3.238840 2.128169 3.301913 3.710370 2.852464 14 H 3.182824 2.115893 3.288965 3.659239 4.291600 15 C 3.075733 3.332032 4.184235 3.571176 1.496407 16 C 3.571059 4.184148 3.332121 3.075717 2.304006 17 O 3.517131 3.712408 5.129826 4.337485 2.506464 18 O 4.337324 5.129726 3.712510 3.517071 3.505416 19 O 3.389367 4.073847 4.073972 3.389449 2.356038 20 H 3.511895 2.910310 4.031812 4.041803 1.090132 21 H 4.041746 4.031836 2.910242 3.511794 2.217988 22 H 1.101180 2.140066 3.394732 2.186964 3.652819 23 H 2.186964 3.394732 2.140066 1.101180 4.083019 6 7 8 9 10 6 C 0.000000 7 H 3.384120 0.000000 8 H 4.269613 5.019833 0.000000 9 C 3.206797 2.192961 3.528403 0.000000 10 H 2.852451 2.501085 4.196527 1.125188 0.000000 11 H 4.291605 2.516261 4.198627 1.126026 1.800259 12 C 3.512648 3.528403 2.192961 1.522073 2.170069 13 H 3.345321 4.196562 2.501070 2.170068 2.262146 14 H 4.632115 4.198592 2.516278 2.166387 2.886486 15 C 2.304007 4.916514 3.572049 4.519953 4.595292 16 C 1.496407 3.572212 4.916382 4.119503 3.996868 17 O 3.505417 5.948526 3.613103 5.411692 5.600727 18 O 2.506464 3.613314 5.948377 4.745189 4.615970 19 O 2.356038 4.557692 4.557487 4.817625 4.889072 20 H 2.217988 4.839318 3.089866 3.586349 3.374057 21 H 1.090133 3.089774 4.839356 2.942131 2.265763 22 H 4.082940 4.313720 2.497085 3.997956 4.787239 23 H 3.652775 2.497084 4.313721 3.497439 4.164384 11 12 13 14 15 11 H 0.000000 12 C 2.166386 0.000000 13 H 2.886452 1.125187 0.000000 14 H 2.250416 1.126026 1.800259 0.000000 15 C 5.623028 4.119434 3.996798 5.148041 0.000000 16 C 5.148122 4.519976 4.595379 5.623039 2.273253 17 O 6.474408 4.745076 4.615824 5.648651 1.217320 18 O 5.648787 5.411734 5.600844 6.474436 3.404932 19 O 5.883163 4.817587 4.889063 5.883104 1.409711 20 H 4.633088 2.942110 2.265734 3.904754 2.266767 21 H 3.904753 3.586457 3.374278 4.633211 3.379396 22 H 4.729555 3.497439 4.164403 4.101417 3.125350 23 H 4.101439 3.997954 4.787279 4.729510 3.920658 16 17 18 19 20 16 C 0.000000 17 O 3.404932 0.000000 18 O 1.217320 4.448116 0.000000 19 O 1.409711 2.242583 2.242583 0.000000 20 H 3.379395 2.924451 4.565597 3.382408 0.000000 21 H 2.266767 4.565598 2.924451 3.382409 2.763477 22 H 3.920467 3.241468 4.633481 3.366198 4.095564 23 H 3.125333 4.633748 3.241365 3.366348 4.856423 21 22 23 21 H 0.000000 22 H 4.856336 0.000000 23 H 4.095424 2.464774 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888984 0.7514576 0.5977158 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3116571688 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.842172052261E-01 A.U. after 11 cycles Convg = 0.8735D-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 -0.001392035 0.000003668 0.000718349 2 6 -0.002062322 0.000039400 0.001311108 3 6 -0.002062176 -0.000039349 0.001310970 4 6 -0.001392003 -0.000003612 0.000718329 5 6 0.002517737 0.000000164 -0.001974622 6 6 0.002517740 -0.000000222 -0.001974605 7 1 -0.000240228 0.000006228 0.000166079 8 1 -0.000240248 -0.000006225 0.000166096 9 6 -0.001239895 -0.000007678 0.000614244 10 1 -0.000004492 0.000010688 0.000089686 11 1 -0.000105771 -0.000002278 -0.000051401 12 6 -0.001240084 0.000007723 0.000614384 13 1 -0.000004527 -0.000010676 0.000089687 14 1 -0.000105801 0.000002276 -0.000051368 15 6 0.001231914 0.000002876 -0.000686142 16 6 0.001231916 -0.000002915 -0.000686118 17 8 0.000780863 -0.000046076 -0.000034085 18 8 0.000780873 0.000046028 -0.000034030 19 8 0.000723479 -0.000000020 0.000010511 20 1 0.000265370 -0.000006470 -0.000216921 21 1 0.000265372 0.000006465 -0.000216922 22 1 -0.000112841 -0.000001830 0.000058385 23 1 -0.000112841 0.000001835 0.000058387 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517740 RMS 0.000828554 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 6.21082 # 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 -0.989796 0.724169 1.432405 2 6 0 -1.710510 1.408884 0.528952 3 6 0 -1.710667 -1.408886 0.528760 4 6 0 -0.989881 -0.724375 1.432309 5 6 0 0.516013 0.675008 -1.338006 6 6 0 0.516000 -0.674985 -1.338018 7 1 0 -1.698357 -2.510211 0.502612 8 1 0 -1.698069 2.510211 0.502949 9 6 0 -2.594291 -0.760912 -0.469926 10 1 0 -2.308353 -1.130461 -1.493621 11 1 0 -3.643533 -1.125408 -0.285659 12 6 0 -2.594228 0.761145 -0.469802 13 1 0 -2.308309 1.130837 -1.493450 14 1 0 -3.643432 1.125698 -0.285427 15 6 0 1.518812 1.136605 -0.327631 16 6 0 1.518792 -1.136619 -0.327652 17 8 0 1.897153 2.223927 0.067826 18 8 0 1.897114 -2.223955 0.067785 19 8 0 2.116777 -0.000017 0.253526 20 1 0 -0.076596 1.381498 -1.919488 21 1 0 -0.076623 -1.381455 -1.919511 22 1 0 -0.364751 1.232087 2.183339 23 1 0 -0.364905 -1.232467 2.183183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343313 0.000000 3 C 2.426140 2.817769 0.000000 4 C 1.448544 2.426139 1.343313 0.000000 5 C 3.153578 2.996916 3.575686 3.449730 0.000000 6 C 3.449681 3.575672 2.996917 3.153542 1.349993 7 H 3.439155 3.919202 1.101704 2.134358 4.293824 8 H 2.134358 1.101704 3.919202 3.439155 3.414563 9 C 2.898057 2.546928 1.482577 2.488768 3.534037 10 H 3.706734 3.300984 2.127152 3.234864 3.355738 11 H 3.662650 3.289804 2.116509 3.186552 4.653037 12 C 2.488767 1.482577 2.546928 2.898056 3.230294 13 H 3.234886 2.127154 3.301015 3.706769 2.865089 14 H 3.186528 2.116506 3.289772 3.662611 4.314166 15 C 3.092078 3.352072 4.200293 3.585273 1.496508 16 C 3.585156 4.200207 3.352159 3.092062 2.303990 17 O 3.527864 3.727219 5.140638 4.346178 2.506604 18 O 4.346017 5.140538 3.727320 3.527804 3.505378 19 O 3.400735 4.087663 4.087786 3.400816 2.356073 20 H 3.535704 2.943686 4.055903 4.062430 1.090154 21 H 4.062374 4.055927 2.943617 3.535604 2.217747 22 H 1.101165 2.139934 3.394682 2.186911 3.672323 23 H 2.186911 3.394682 2.139934 1.101165 4.100396 6 7 8 9 10 6 C 0.000000 7 H 3.414579 0.000000 8 H 4.293802 5.020421 0.000000 9 C 3.230306 2.192846 3.528448 0.000000 10 H 2.865073 2.502150 4.196812 1.125291 0.000000 11 H 4.314169 2.514510 4.198149 1.125931 1.800529 12 C 3.534090 3.528448 2.192846 1.522058 2.169817 13 H 3.355871 4.196848 2.502134 2.169816 2.261298 14 H 4.653094 4.198113 2.514527 2.166573 2.886594 15 C 2.303991 4.933432 3.595133 4.531935 4.598512 16 C 1.496508 3.595294 4.933301 4.132656 4.000820 17 O 3.505378 5.960603 3.632756 5.419549 5.601457 18 O 2.506604 3.632964 5.960455 4.754192 4.617323 19 O 2.356074 4.573660 4.573457 4.826646 4.890011 20 H 2.217747 4.862312 3.125919 3.609701 3.387041 21 H 1.090154 3.125827 4.862351 2.970694 2.285826 22 H 4.100318 4.313716 2.497008 3.997838 4.783227 23 H 3.672280 2.497007 4.313716 3.497358 4.160083 11 12 13 14 15 11 H 0.000000 12 C 2.166572 0.000000 13 H 2.886560 1.125290 0.000000 14 H 2.251106 1.125932 1.800528 0.000000 15 C 5.636335 4.132588 4.000752 5.162428 0.000000 16 C 5.162508 4.531959 4.598602 5.636348 2.273224 17 O 6.483996 4.754080 4.617178 5.659415 1.217291 18 O 5.659549 5.419592 5.601577 6.484025 3.404824 19 O 5.893929 4.826608 4.890005 5.893871 1.409687 20 H 4.655859 2.970674 2.285800 3.931655 2.267004 21 H 3.931652 3.609810 3.387264 4.655983 3.379367 22 H 4.733302 3.497358 4.160102 4.105590 3.140366 23 H 4.105612 3.997837 4.783268 4.733257 3.932567 16 17 18 19 20 16 C 0.000000 17 O 3.404824 0.000000 18 O 1.217291 4.447882 0.000000 19 O 1.409687 2.242465 2.242465 0.000000 20 H 3.379366 2.924857 4.565531 3.382523 0.000000 21 H 2.267004 4.565531 2.924857 3.382523 2.762953 22 H 3.932376 3.251977 4.640671 3.376425 4.115647 23 H 3.140349 4.640937 3.251874 3.376574 4.873176 21 22 23 21 H 0.000000 22 H 4.873090 0.000000 23 H 4.115508 2.464554 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861456 0.7458513 0.5948634 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7351989730 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.847441134326E-01 A.U. after 11 cycles Convg = 0.8054D-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 -0.001408730 0.000001370 0.000764003 2 6 -0.001924148 0.000030131 0.001219842 3 6 -0.001924012 -0.000030086 0.001219713 4 6 -0.001408697 -0.000001324 0.000763979 5 6 0.002400061 0.000001502 -0.001868768 6 6 0.002400073 -0.000001552 -0.001868762 7 1 -0.000218173 0.000005377 0.000149857 8 1 -0.000218192 -0.000005375 0.000149873 9 6 -0.001163597 -0.000006957 0.000579581 10 1 -0.000008383 0.000009324 0.000083791 11 1 -0.000098831 -0.000001911 -0.000044322 12 6 -0.001163770 0.000006997 0.000579705 13 1 -0.000008414 -0.000009314 0.000083792 14 1 -0.000098859 0.000001910 -0.000044293 15 6 0.001175117 0.000002286 -0.000661198 16 6 0.001175119 -0.000002323 -0.000661178 17 8 0.000764677 -0.000042222 -0.000077274 18 8 0.000764682 0.000042183 -0.000077219 19 8 0.000689035 -0.000000016 -0.000009480 20 1 0.000256388 -0.000006378 -0.000206654 21 1 0.000256391 0.000006372 -0.000206654 22 1 -0.000118868 -0.000001576 0.000065833 23 1 -0.000118868 0.000001580 0.000065834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400073 RMS 0.000790629 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 6.46963 # 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 -0.998105 0.724186 1.437004 2 6 0 -1.721422 1.409016 0.535909 3 6 0 -1.721579 -1.409018 0.535716 4 6 0 -0.998191 -0.724392 1.436909 5 6 0 0.529739 0.674942 -1.348779 6 6 0 0.529726 -0.674920 -1.348790 7 1 0 -1.712893 -2.510429 0.512566 8 1 0 -1.712607 2.510429 0.512903 9 6 0 -2.600900 -0.760905 -0.466595 10 1 0 -2.308662 -1.130081 -1.488747 11 1 0 -3.650981 -1.125720 -0.288353 12 6 0 -2.600838 0.761138 -0.466470 13 1 0 -2.308619 1.130457 -1.488575 14 1 0 -3.650881 1.126010 -0.288118 15 6 0 1.525569 1.136591 -0.331424 16 6 0 1.525548 -1.136605 -0.331444 17 8 0 1.900518 2.223817 0.067427 18 8 0 1.900479 -2.223845 0.067387 19 8 0 2.119808 -0.000018 0.253514 20 1 0 -0.059553 1.381265 -1.933857 21 1 0 -0.059580 -1.381223 -1.933880 22 1 0 -0.373269 1.231987 2.188168 23 1 0 -0.373423 -1.232366 2.188012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343187 0.000000 3 C 2.426169 2.818034 0.000000 4 C 1.448579 2.426169 1.343187 0.000000 5 C 3.177628 3.026324 3.600367 3.471708 0.000000 6 C 3.471660 3.600354 3.026324 3.177593 1.349862 7 H 3.439221 3.919524 1.101688 2.134276 4.317475 8 H 2.134277 1.101688 3.919524 3.439221 3.444269 9 C 2.897954 2.546970 1.482526 2.488642 3.555391 10 H 3.703496 3.300166 2.126246 3.231312 3.366633 11 H 3.665619 3.290516 2.117059 3.189810 4.673896 12 C 2.488641 1.482526 2.546969 2.897953 3.253677 13 H 3.231334 2.126248 3.300198 3.703532 2.878075 14 H 3.189785 2.117056 3.290483 3.665580 4.336594 15 C 3.109075 3.371859 4.216162 3.599947 1.496598 16 C 3.599831 4.216077 3.371945 3.109059 2.303977 17 O 3.539301 3.741901 5.151347 4.355448 2.506728 18 O 4.355288 5.151248 3.742002 3.539242 3.505341 19 O 3.412697 4.101240 4.101362 3.412778 2.356104 20 H 3.560245 2.976966 4.080049 4.083736 1.090172 21 H 4.083680 4.080075 2.976897 3.560145 2.217533 22 H 1.101149 2.139816 3.394620 2.186856 3.692657 23 H 2.186856 3.394620 2.139816 1.101149 4.118545 6 7 8 9 10 6 C 0.000000 7 H 3.444282 0.000000 8 H 4.317454 5.020858 0.000000 9 C 3.253688 2.192748 3.528471 0.000000 10 H 2.878056 2.503108 4.197046 1.125384 0.000000 11 H 4.336596 2.512981 4.197724 1.125846 1.800774 12 C 3.555445 3.528471 2.192748 1.522044 2.169591 13 H 3.366769 4.197083 2.503092 2.169591 2.260538 14 H 4.673955 4.197687 2.512998 2.166740 2.886695 15 C 2.303977 4.949819 3.617471 4.543843 4.602013 16 C 1.496599 3.617630 4.949690 4.145720 4.005066 17 O 3.505341 5.972267 3.651748 5.427385 5.602455 18 O 2.506728 3.651954 5.972120 4.763165 4.618954 19 O 2.356105 4.588994 4.588793 4.835554 4.891202 20 H 2.217533 4.885059 3.161366 3.633207 3.400510 21 H 1.090172 3.161273 4.885100 2.999338 2.306422 22 H 4.118467 4.313689 2.496948 3.997715 4.779625 23 H 3.692614 2.496947 4.313689 3.497266 4.156220 11 12 13 14 15 11 H 0.000000 12 C 2.166739 0.000000 13 H 2.886660 1.125383 0.000000 14 H 2.251730 1.125847 1.800773 0.000000 15 C 5.649475 4.145653 4.005001 5.176642 0.000000 16 C 5.176720 4.543867 4.602104 5.649489 2.273196 17 O 6.493467 4.763054 4.618811 5.670064 1.217263 18 O 5.670197 5.427429 5.602576 6.493497 3.404723 19 O 5.904475 4.835518 4.891197 5.904418 1.409663 20 H 4.678783 2.999319 2.306399 3.958693 2.267216 21 H 3.958687 3.633318 3.400736 4.678909 3.379341 22 H 4.736595 3.497265 4.156240 4.109254 3.156427 23 H 4.109275 3.997714 4.779667 4.736549 3.945337 16 17 18 19 20 16 C 0.000000 17 O 3.404723 0.000000 18 O 1.217263 4.447662 0.000000 19 O 1.409663 2.242355 2.242355 0.000000 20 H 3.379341 2.925220 4.565471 3.382624 0.000000 21 H 2.267216 4.565471 2.925220 3.382625 2.762488 22 H 3.945147 3.263645 4.648701 3.387648 4.136640 23 H 3.156410 4.648967 3.263542 3.387797 4.890746 21 22 23 21 H 0.000000 22 H 4.890659 0.000000 23 H 4.136502 2.464354 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1833651 0.7402655 0.5920109 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1584747262 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.852467790232E-01 A.U. after 11 cycles Convg = 0.7857D-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=1.48D-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 -0.001418029 -0.000000301 0.000801377 2 6 -0.001798312 0.000022853 0.001137536 3 6 -0.001798188 -0.000022815 0.001137418 4 6 -0.001417994 0.000000339 0.000801352 5 6 0.002288603 0.000002503 -0.001769547 6 6 0.002288609 -0.000002547 -0.001769537 7 1 -0.000198546 0.000004528 0.000135431 8 1 -0.000198564 -0.000004526 0.000135446 9 6 -0.001091118 -0.000006308 0.000546123 10 1 -0.000011326 0.000008104 0.000078282 11 1 -0.000092361 -0.000001550 -0.000038386 12 6 -0.001091274 0.000006346 0.000546235 13 1 -0.000011355 -0.000008094 0.000078284 14 1 -0.000092387 0.000001548 -0.000038360 15 6 0.001121707 0.000001681 -0.000637648 16 6 0.001121709 -0.000001712 -0.000637628 17 8 0.000748472 -0.000038354 -0.000115850 18 8 0.000748475 0.000038320 -0.000115801 19 8 0.000654988 -0.000000013 -0.000025970 20 1 0.000247168 -0.000006257 -0.000196454 21 1 0.000247172 0.000006253 -0.000196455 22 1 -0.000123726 -0.000001380 0.000072076 23 1 -0.000123724 0.000001383 0.000072075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288609 RMS 0.000755428 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 6.72844 # 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 -1.006846 0.724198 1.442018 2 6 0 -1.732103 1.409118 0.542715 3 6 0 -1.732259 -1.409120 0.542521 4 6 0 -1.006931 -0.724404 1.441922 5 6 0 0.543441 0.674883 -1.359458 6 6 0 0.543428 -0.674862 -1.359470 7 1 0 -1.726755 -2.510587 0.522004 8 1 0 -1.726470 2.510587 0.522342 9 6 0 -2.607389 -0.760898 -0.463313 10 1 0 -2.309194 -1.129742 -1.483954 11 1 0 -3.658247 -1.125999 -0.290798 12 6 0 -2.607329 0.761132 -0.463187 13 1 0 -2.309154 1.130119 -1.483782 14 1 0 -3.658149 1.126288 -0.290562 15 6 0 1.532326 1.136577 -0.335253 16 6 0 1.532306 -1.136591 -0.335273 17 8 0 1.903965 2.223716 0.066840 18 8 0 1.903925 -2.223744 0.066801 19 8 0 2.122825 -0.000018 0.253431 20 1 0 -0.042386 1.381061 -1.948211 21 1 0 -0.042413 -1.381019 -1.948234 22 1 0 -0.382505 1.231897 2.193636 23 1 0 -0.382658 -1.232275 2.193480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343077 0.000000 3 C 2.426183 2.818238 0.000000 4 C 1.448602 2.426183 1.343077 0.000000 5 C 3.202201 3.055399 3.624831 3.494194 0.000000 6 C 3.494146 3.624820 3.055398 3.202166 1.349745 7 H 3.439263 3.919763 1.101672 2.134208 4.340611 8 H 2.134208 1.101672 3.919763 3.439263 3.473251 9 C 2.897850 2.546996 1.482480 2.488517 3.576629 10 H 3.700611 3.299429 2.125443 3.228148 3.377825 11 H 3.668215 3.291138 2.117548 3.192659 4.694613 12 C 2.488516 1.482480 2.546996 2.897849 3.276902 13 H 3.228170 2.125446 3.299462 3.700647 2.891365 14 H 3.192634 2.117545 3.291105 3.668176 4.358860 15 C 3.126683 3.391401 4.231852 3.615167 1.496680 16 C 3.615051 4.231768 3.391485 3.126667 2.303964 17 O 3.551406 3.756462 5.161965 4.365269 2.506837 18 O 4.365109 5.161868 3.756562 3.551347 3.505306 19 O 3.425211 4.114585 4.114706 3.425291 2.356132 20 H 3.585430 3.010090 4.104208 4.105647 1.090188 21 H 4.105592 4.104235 3.010022 3.585331 2.217344 22 H 1.101131 2.139711 3.394552 2.186800 3.713774 23 H 2.186800 3.394552 2.139711 1.101131 4.137425 6 7 8 9 10 6 C 0.000000 7 H 3.473264 0.000000 8 H 4.340592 5.021173 0.000000 9 C 3.276912 2.192664 3.528477 0.000000 10 H 2.891344 2.503963 4.197236 1.125467 0.000000 11 H 4.358860 2.511651 4.197346 1.125771 1.800993 12 C 3.576684 3.528477 2.192664 1.522030 2.169390 13 H 3.377963 4.197273 2.503947 2.169389 2.259862 14 H 4.694673 4.197309 2.511669 2.166890 2.886787 15 C 2.303964 4.965712 3.639110 4.555662 4.605757 16 C 1.496680 3.639267 4.965584 4.158679 4.009568 17 O 3.505306 5.983554 3.670126 5.435191 5.603691 18 O 2.506838 3.670331 5.983408 4.772096 4.620828 19 O 2.356132 4.603732 4.603533 4.844335 4.892604 20 H 2.217344 4.907544 3.196185 3.656796 3.414394 21 H 1.090188 3.196093 4.907585 3.027978 2.327444 22 H 4.137347 4.313646 2.496901 3.997589 4.776415 23 H 3.713732 2.496900 4.313647 3.497167 4.152780 11 12 13 14 15 11 H 0.000000 12 C 2.166889 0.000000 13 H 2.886751 1.125466 0.000000 14 H 2.252287 1.125772 1.800993 0.000000 15 C 5.662444 4.158614 4.009505 5.190677 0.000000 16 C 5.190754 4.555687 4.605851 5.662459 2.273169 17 O 6.502822 4.771986 4.620687 5.680597 1.217237 18 O 5.680729 5.435235 5.603815 6.502852 3.404628 19 O 5.914796 4.844300 4.892602 5.914740 1.409640 20 H 4.701789 3.027960 2.327424 3.985781 2.267405 21 H 3.985773 3.656907 3.414623 4.701916 3.379320 22 H 4.739470 3.497166 4.152799 4.112449 3.173475 23 H 4.112471 3.997588 4.776458 4.739423 3.958929 16 17 18 19 20 16 C 0.000000 17 O 3.404628 0.000000 18 O 1.217236 4.447460 0.000000 19 O 1.409640 2.242255 2.242255 0.000000 20 H 3.379319 2.925540 4.565416 3.382713 0.000000 21 H 2.267405 4.565416 2.925540 3.382713 2.762080 22 H 3.958739 3.276417 4.657536 3.399806 4.158465 23 H 3.173458 4.657802 3.276315 3.399955 4.909066 21 22 23 21 H 0.000000 22 H 4.908980 0.000000 23 H 4.158328 2.464172 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1805622 0.7347073 0.5891604 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5822242495 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.857269131119E-01 A.U. after 11 cycles Convg = 0.7136D-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=7.60D-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 -0.001420514 -0.000001442 0.000830606 2 6 -0.001683633 0.000017134 0.001063173 3 6 -0.001683517 -0.000017102 0.001063065 4 6 -0.001420482 0.000001471 0.000830582 5 6 0.002182506 0.000003233 -0.001675893 6 6 0.002182514 -0.000003272 -0.001675890 7 1 -0.000181099 0.000003735 0.000122632 8 1 -0.000181115 -0.000003734 0.000122646 9 6 -0.001022566 -0.000005743 0.000513966 10 1 -0.000013457 0.000007025 0.000073165 11 1 -0.000086321 -0.000001204 -0.000033456 12 6 -0.001022711 0.000005776 0.000514069 13 1 -0.000013484 -0.000007017 0.000073166 14 1 -0.000086344 0.000001203 -0.000033432 15 6 0.001071282 0.000001085 -0.000615093 16 6 0.001071286 -0.000001112 -0.000615078 17 8 0.000732521 -0.000034582 -0.000149966 18 8 0.000732520 0.000034557 -0.000149920 19 8 0.000621982 -0.000000012 -0.000039804 20 1 0.000237810 -0.000006113 -0.000186417 21 1 0.000237812 0.000006109 -0.000186417 22 1 -0.000127496 -0.000001235 0.000077148 23 1 -0.000127495 0.000001238 0.000077148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182514 RMS 0.000722529 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.98726 # 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 -1.015989 0.724206 1.447419 2 6 0 -1.742565 1.409194 0.549380 3 6 0 -1.742720 -1.409196 0.549186 4 6 0 -1.016073 -0.724411 1.447323 5 6 0 0.557105 0.674831 -1.370037 6 6 0 0.557093 -0.674810 -1.370048 7 1 0 -1.739993 -2.510698 0.530962 8 1 0 -1.739709 2.510698 0.531302 9 6 0 -2.613752 -0.760892 -0.460085 10 1 0 -2.309913 -1.129444 -1.479247 11 1 0 -3.665333 -1.126245 -0.293034 12 6 0 -2.613692 0.761125 -0.459959 13 1 0 -2.309875 1.129821 -1.479075 14 1 0 -3.665237 1.126534 -0.292795 15 6 0 1.539080 1.136564 -0.339115 16 6 0 1.539060 -1.136578 -0.339135 17 8 0 1.907492 2.223624 0.066072 18 8 0 1.907452 -2.223652 0.066032 19 8 0 2.125824 -0.000018 0.253284 20 1 0 -0.025140 1.380884 -1.962507 21 1 0 -0.025166 -1.380842 -1.962530 22 1 0 -0.392411 1.231814 2.199706 23 1 0 -0.392564 -1.232192 2.199550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342981 0.000000 3 C 2.426183 2.818391 0.000000 4 C 1.448617 2.426183 1.342981 0.000000 5 C 3.227247 3.084142 3.649080 3.517142 0.000000 6 C 3.517095 3.649069 3.084141 3.227212 1.349641 7 H 3.439284 3.919936 1.101655 2.134150 4.363262 8 H 2.134150 1.101656 3.919936 3.439284 3.501550 9 C 2.897747 2.547010 1.482438 2.488396 3.597728 10 H 3.698058 3.298772 2.124738 3.225351 3.389267 11 H 3.670473 3.291679 2.117979 3.195135 4.715167 12 C 2.488396 1.482438 2.547010 2.897746 3.299946 13 H 3.225374 2.124740 3.298805 3.698095 2.904906 14 H 3.195110 2.117976 3.291645 3.670433 4.380942 15 C 3.144856 3.410711 4.247374 3.630895 1.496753 16 C 3.630780 4.247291 3.410794 3.144840 2.303952 17 O 3.564143 3.770914 5.172507 4.375614 2.506932 18 O 4.375454 5.172410 3.771013 3.564083 3.505272 19 O 3.438233 4.127709 4.127829 3.438313 2.356155 20 H 3.611178 3.043013 4.128345 4.128094 1.090202 21 H 4.128040 4.128372 3.042945 3.611080 2.217179 22 H 1.101114 2.139616 3.394479 2.186745 3.735622 23 H 2.186745 3.394479 2.139616 1.101114 4.156990 6 7 8 9 10 6 C 0.000000 7 H 3.501561 0.000000 8 H 4.363243 5.021396 0.000000 9 C 3.299955 2.192590 3.528470 0.000000 10 H 2.904882 2.504718 4.197389 1.125540 0.000000 11 H 4.380940 2.510501 4.197012 1.125705 1.801188 12 C 3.597784 3.528470 2.192590 1.522017 2.169212 13 H 3.389408 4.197427 2.504701 2.169211 2.259265 14 H 4.715229 4.196974 2.510519 2.167021 2.886868 15 C 2.303952 4.981151 3.660099 4.567383 4.609711 16 C 1.496753 3.660254 4.981025 4.171524 4.014287 17 O 3.505272 5.994503 3.687943 5.442960 5.605138 18 O 2.506932 3.688145 5.994358 4.780978 4.622916 19 O 2.356155 4.617917 4.617719 4.852979 4.894183 20 H 2.217178 4.929758 3.230373 3.680406 3.428626 21 H 1.090202 3.230280 4.929801 3.056543 2.348794 22 H 4.156912 4.313592 2.496864 3.997465 4.773579 23 H 3.735580 2.496864 4.313592 3.497065 4.149740 11 12 13 14 15 11 H 0.000000 12 C 2.167020 0.000000 13 H 2.886831 1.125539 0.000000 14 H 2.252778 1.125705 1.801187 0.000000 15 C 5.675239 4.171460 4.014226 5.204532 0.000000 16 C 5.204607 4.567409 4.609807 5.675255 2.273142 17 O 6.512062 4.780870 4.622776 5.691018 1.217211 18 O 5.691148 5.443005 5.605264 6.512094 3.404540 19 O 5.924892 4.852944 4.894183 5.924838 1.409617 20 H 4.724812 3.056527 2.348777 4.012846 2.267571 21 H 4.012837 3.680518 3.428856 4.724940 3.379301 22 H 4.741963 3.497065 4.149760 4.115220 3.191449 23 H 4.115242 3.997464 4.773623 4.741916 3.973295 16 17 18 19 20 16 C 0.000000 17 O 3.404540 0.000000 18 O 1.217211 4.447275 0.000000 19 O 1.409618 2.242164 2.242164 0.000000 20 H 3.379300 2.925817 4.565365 3.382789 0.000000 21 H 2.267571 4.565366 2.925817 3.382789 2.761726 22 H 3.973106 3.290233 4.667138 3.412840 4.181044 23 H 3.191432 4.667403 3.290132 3.412988 4.928072 21 22 23 21 H 0.000000 22 H 4.927987 0.000000 23 H 4.180908 2.464006 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1777433 0.7291823 0.5863131 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0071000504 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.861859608403E-01 A.U. after 11 cycles Convg = 0.6229D-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 -0.001416748 -0.000002134 0.000851984 2 6 -0.001579013 0.000012622 0.000995831 3 6 -0.001578910 -0.000012595 0.000995733 4 6 -0.001416720 0.000002157 0.000851960 5 6 0.002081118 0.000003762 -0.001587029 6 6 0.002081127 -0.000003796 -0.001587028 7 1 -0.000165615 0.000003032 0.000111309 8 1 -0.000165629 -0.000003031 0.000111321 9 6 -0.000957981 -0.000005255 0.000483177 10 1 -0.000014905 0.000006075 0.000068439 11 1 -0.000080679 -0.000000876 -0.000029396 12 6 -0.000958113 0.000005285 0.000483270 13 1 -0.000014929 -0.000006067 0.000068439 14 1 -0.000080700 0.000000874 -0.000029374 15 6 0.001023551 0.000000499 -0.000593242 16 6 0.001023553 -0.000000522 -0.000593227 17 8 0.000716930 -0.000030975 -0.000179801 18 8 0.000716927 0.000030954 -0.000179760 19 8 0.000590452 -0.000000009 -0.000051603 20 1 0.000228393 -0.000005950 -0.000176600 21 1 0.000228396 0.000005947 -0.000176602 22 1 -0.000130254 -0.000001134 0.000081101 23 1 -0.000130252 0.000001135 0.000081099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081127 RMS 0.000691576 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.24607 # 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 -1.025502 0.724209 1.453181 2 6 0 -1.752827 1.409251 0.555916 3 6 0 -1.752981 -1.409253 0.555721 4 6 0 -1.025586 -0.724415 1.453085 5 6 0 0.570721 0.674785 -1.380505 6 6 0 0.570708 -0.674764 -1.380517 7 1 0 -1.752662 -2.510772 0.539480 8 1 0 -1.752378 2.510773 0.539821 9 6 0 -2.619985 -0.760885 -0.456917 10 1 0 -2.310782 -1.129183 -1.474628 11 1 0 -3.672245 -1.126459 -0.295095 12 6 0 -2.619926 0.761119 -0.456791 13 1 0 -2.310746 1.129561 -1.474455 14 1 0 -3.672150 1.126748 -0.294855 15 6 0 1.545829 1.136550 -0.343007 16 6 0 1.545808 -1.136565 -0.343027 17 8 0 1.911099 2.223541 0.065126 18 8 0 1.911059 -2.223569 0.065087 19 8 0 2.128803 -0.000018 0.253075 20 1 0 -0.007854 1.380732 -1.976708 21 1 0 -0.007880 -1.380690 -1.976731 22 1 0 -0.402940 1.231739 2.206336 23 1 0 -0.403093 -1.232117 2.206180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342895 0.000000 3 C 2.426174 2.818504 0.000000 4 C 1.448624 2.426174 1.342895 0.000000 5 C 3.252714 3.112562 3.673116 3.540507 0.000000 6 C 3.540460 3.673106 3.112560 3.252679 1.349548 7 H 3.439290 3.920058 1.101639 2.134101 4.385456 8 H 2.134101 1.101639 3.920058 3.439290 3.529206 9 C 2.897647 2.547016 1.482401 2.488282 3.618669 10 H 3.695818 3.298192 2.124123 3.222897 3.400914 11 H 3.672423 3.292144 2.118356 3.197276 4.735542 12 C 2.488281 1.482401 2.547015 2.897646 3.322789 13 H 3.222920 2.124125 3.298225 3.695856 2.918646 14 H 3.197251 2.118353 3.292110 3.672383 4.402824 15 C 3.163551 3.429804 4.262742 3.647096 1.496818 16 C 3.646982 4.262660 3.429886 3.163536 2.303941 17 O 3.577473 3.785273 5.182987 4.386455 2.507012 18 O 4.386296 5.182891 3.785370 3.577414 3.505239 19 O 3.451724 4.140628 4.140747 3.451803 2.356175 20 H 3.637413 3.075700 4.152431 4.151012 1.090214 21 H 4.150958 4.152459 3.075632 3.637315 2.217034 22 H 1.101095 2.139530 3.394404 2.186690 3.758143 23 H 2.186690 3.394404 2.139530 1.101095 4.177188 6 7 8 9 10 6 C 0.000000 7 H 3.529216 0.000000 8 H 4.385439 5.021545 0.000000 9 C 3.322796 2.192524 3.528452 0.000000 10 H 2.918620 2.505378 4.197511 1.125604 0.000000 11 H 4.402820 2.509510 4.196716 1.125648 1.801357 12 C 3.618726 3.528452 2.192524 1.522004 2.169056 13 H 3.401057 4.197549 2.505361 2.169055 2.258743 14 H 4.735605 4.196678 2.509528 2.167135 2.886938 15 C 2.303941 4.996177 3.680495 4.579000 4.613844 16 C 1.496818 3.680648 4.996051 4.184249 4.019187 17 O 3.505239 6.005154 3.705253 5.450692 5.606770 18 O 2.507012 3.705454 6.005010 4.789811 4.625186 19 O 2.356175 4.631596 4.631400 4.861480 4.895905 20 H 2.217034 4.951703 3.263937 3.703987 3.443143 21 H 1.090214 3.263843 4.951747 3.084977 2.370385 22 H 4.177111 4.313530 2.496835 3.997343 4.771090 23 H 3.758101 2.496834 4.313531 3.496963 4.147073 11 12 13 14 15 11 H 0.000000 12 C 2.167134 0.000000 13 H 2.886901 1.125603 0.000000 14 H 2.253207 1.125648 1.801357 0.000000 15 C 5.687864 4.184185 4.019128 5.218210 0.000000 16 C 5.218283 4.579027 4.613942 5.687881 2.273115 17 O 6.521195 4.789703 4.625048 5.701333 1.217187 18 O 5.701462 5.450738 5.606898 6.521227 3.404458 19 O 5.934772 4.861446 4.895906 5.934718 1.409595 20 H 4.747799 3.084962 2.370371 4.039827 2.267715 21 H 4.039816 3.704099 3.443375 4.747929 3.379284 22 H 4.744113 3.496963 4.147093 4.117610 3.210282 23 H 4.117632 3.997343 4.771135 4.744065 3.988388 16 17 18 19 20 16 C 0.000000 17 O 3.404458 0.000000 18 O 1.217187 4.447110 0.000000 19 O 1.409595 2.242082 2.242082 0.000000 20 H 3.379284 2.926054 4.565319 3.382854 0.000000 21 H 2.267715 4.565319 2.926054 3.382854 2.761421 22 H 3.988199 3.305030 4.677466 3.426686 4.204301 23 H 3.210265 4.677731 3.304929 3.426833 4.947701 21 22 23 21 H 0.000000 22 H 4.947616 0.000000 23 H 4.204166 2.463856 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1749151 0.7236947 0.5834697 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4336630325 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.866251411422E-01 A.U. after 11 cycles Convg = 0.5824D-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=5.56D-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 -0.001407260 -0.000002467 0.000865918 2 6 -0.001483437 0.000009043 0.000934661 3 6 -0.001483344 -0.000009021 0.000934573 4 6 -0.001407236 0.000002484 0.000865897 5 6 0.001983918 0.000004124 -0.001502355 6 6 0.001983926 -0.000004152 -0.001502355 7 1 -0.000151878 0.000002434 0.000101305 8 1 -0.000151891 -0.000002433 0.000101317 9 6 -0.000897343 -0.000004842 0.000453815 10 1 -0.000015785 0.000005251 0.000064091 11 1 -0.000075406 -0.000000574 -0.000026086 12 6 -0.000897468 0.000004867 0.000453902 13 1 -0.000015809 -0.000005243 0.000064091 14 1 -0.000075426 0.000000572 -0.000026064 15 6 0.000978232 -0.000000026 -0.000571870 16 6 0.000978234 0.000000007 -0.000571862 17 8 0.000701734 -0.000027602 -0.000205555 18 8 0.000701730 0.000027585 -0.000205517 19 8 0.000560686 -0.000000007 -0.000061809 20 1 0.000218982 -0.000005772 -0.000167047 21 1 0.000218985 0.000005769 -0.000167049 22 1 -0.000132073 -0.000001068 0.000084000 23 1 -0.000132073 0.000001069 0.000084000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983926 RMS 0.000662266 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.50489 # 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 -1.035357 0.724210 1.459273 2 6 0 -1.762906 1.409292 0.562333 3 6 0 -1.763060 -1.409294 0.562138 4 6 0 -1.035441 -0.724415 1.459177 5 6 0 0.584278 0.674743 -1.390857 6 6 0 0.584266 -0.674722 -1.390869 7 1 0 -1.764816 -2.510820 0.547598 8 1 0 -1.764533 2.510821 0.547940 9 6 0 -2.626087 -0.760879 -0.453812 10 1 0 -2.311768 -1.128956 -1.470094 11 1 0 -3.678989 -1.126644 -0.297016 12 6 0 -2.626029 0.761113 -0.453684 13 1 0 -2.311734 1.129334 -1.469921 14 1 0 -3.678895 1.126933 -0.296774 15 6 0 1.552570 1.136537 -0.346926 16 6 0 1.552550 -1.136552 -0.346946 17 8 0 1.914786 2.223467 0.064012 18 8 0 1.914747 -2.223496 0.063973 19 8 0 2.131763 -0.000018 0.252806 20 1 0 0.009439 1.380602 -1.990785 21 1 0 0.009414 -1.380560 -1.990808 22 1 0 -0.414046 1.231670 2.213479 23 1 0 -0.414199 -1.232049 2.213323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342820 0.000000 3 C 2.426158 2.818586 0.000000 4 C 1.448626 2.426158 1.342820 0.000000 5 C 3.278553 3.140667 3.696944 3.564243 0.000000 6 C 3.564197 3.696935 3.140663 3.278518 1.349465 7 H 3.439285 3.920140 1.101623 2.134058 4.407228 8 H 2.134058 1.101624 3.920140 3.439285 3.556266 9 C 2.897552 2.547013 1.482367 2.488174 3.639438 10 H 3.693866 3.297683 2.123591 3.220760 3.412725 11 H 3.674099 3.292541 2.118684 3.199116 4.755726 12 C 2.488173 1.482367 2.547013 2.897551 3.345418 13 H 3.220783 2.123593 3.297717 3.693904 2.932540 14 H 3.199091 2.118681 3.292507 3.674058 4.424493 15 C 3.182725 3.448699 4.277973 3.663735 1.496876 16 C 3.663622 4.277891 3.448781 3.182709 2.303930 17 O 3.591360 3.799555 5.193422 4.397765 2.507079 18 O 4.397607 5.193326 3.799652 3.591301 3.505206 19 O 3.465648 4.153360 4.153479 3.465727 2.356192 20 H 3.664062 3.108125 4.176444 4.174339 1.090224 21 H 4.174286 4.176473 3.108057 3.663966 2.216908 22 H 1.101077 2.139452 3.394327 2.186636 3.781277 23 H 2.186636 3.394327 2.139452 1.101077 4.197967 6 7 8 9 10 6 C 0.000000 7 H 3.556275 0.000000 8 H 4.407212 5.021640 0.000000 9 C 3.345424 2.192465 3.528427 0.000000 10 H 2.932510 2.505950 4.197606 1.125658 0.000000 11 H 4.424487 2.508660 4.196455 1.125598 1.801502 12 C 3.639496 3.528427 2.192465 1.521992 2.168919 13 H 3.412870 4.197645 2.505932 2.168918 2.258290 14 H 4.755790 4.196416 2.508678 2.167233 2.886997 15 C 2.303930 5.010832 3.700354 4.590511 4.618125 16 C 1.496876 3.700505 5.010707 4.196851 4.024236 17 O 3.505206 6.015547 3.722116 5.458388 5.608564 18 O 2.507079 3.722315 6.015403 4.798596 4.627614 19 O 2.356192 4.644820 4.644624 4.869841 4.897740 20 H 2.216908 4.973382 3.296892 3.727496 3.457890 21 H 1.090224 3.296799 4.973427 3.113234 2.392140 22 H 4.197890 4.313464 2.496810 3.997226 4.768922 23 H 3.781236 2.496810 4.313464 3.496864 4.144751 11 12 13 14 15 11 H 0.000000 12 C 2.167232 0.000000 13 H 2.886959 1.125658 0.000000 14 H 2.253577 1.125598 1.801502 0.000000 15 C 5.700324 4.196788 4.024179 5.231714 0.000000 16 C 5.231787 4.590539 4.618225 5.700342 2.273089 17 O 6.530230 4.798489 4.627478 5.711552 1.217164 18 O 5.711679 5.458434 5.608693 6.530263 3.404384 19 O 5.944445 4.869808 4.897743 5.944392 1.409574 20 H 4.770706 3.113220 2.392129 4.066673 2.267839 21 H 4.066659 3.727609 3.458124 4.770838 3.379269 22 H 4.745954 3.496864 4.144771 4.119658 3.229907 23 H 4.119680 3.997226 4.768968 4.745906 4.004154 16 17 18 19 20 16 C 0.000000 17 O 3.404384 0.000000 18 O 1.217164 4.446963 0.000000 19 O 1.409574 2.242010 2.242010 0.000000 20 H 3.379269 2.926253 4.565276 3.382908 0.000000 21 H 2.267839 4.565276 2.926253 3.382908 2.761162 22 H 4.003966 3.320742 4.688477 3.441283 4.228162 23 H 3.229891 4.688742 3.320642 3.441431 4.967890 21 22 23 21 H 0.000000 22 H 4.967806 0.000000 23 H 4.228028 2.463719 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1720847 0.7182474 0.5806300 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8623817894 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.870454794202E-01 A.U. after 11 cycles Convg = 0.6116D-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 -0.001392541 -0.000002509 0.000872892 2 6 -0.001395952 0.000006178 0.000878881 3 6 -0.001395869 -0.000006160 0.000878803 4 6 -0.001392521 0.000002522 0.000872872 5 6 0.001890485 0.000004362 -0.001421389 6 6 0.001890488 -0.000004385 -0.001421384 7 1 -0.000139689 0.000001942 0.000092473 8 1 -0.000139700 -0.000001941 0.000092483 9 6 -0.000840588 -0.000004500 0.000425917 10 1 -0.000016212 0.000004539 0.000060101 11 1 -0.000070477 -0.000000299 -0.000023402 12 6 -0.000840704 0.000004521 0.000425998 13 1 -0.000016234 -0.000004532 0.000060101 14 1 -0.000070496 0.000000298 -0.000023382 15 6 0.000935078 -0.000000541 -0.000550872 16 6 0.000935079 0.000000524 -0.000550864 17 8 0.000686913 -0.000024456 -0.000227409 18 8 0.000686907 0.000024443 -0.000227378 19 8 0.000532839 -0.000000004 -0.000070730 20 1 0.000209623 -0.000005585 -0.000157779 21 1 0.000209627 0.000005583 -0.000157782 22 1 -0.000133029 -0.000001031 0.000085926 23 1 -0.000133028 0.000001031 0.000085924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890488 RMS 0.000634340 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.76371 # 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 -1.045526 0.724209 1.465666 2 6 0 -1.772821 1.409321 0.568643 3 6 0 -1.772974 -1.409322 0.568447 4 6 0 -1.045611 -0.724414 1.465569 5 6 0 0.597768 0.674706 -1.401086 6 6 0 0.597756 -0.674685 -1.401098 7 1 0 -1.776509 -2.510847 0.555355 8 1 0 -1.776228 2.510848 0.555698 9 6 0 -2.632062 -0.760873 -0.450769 10 1 0 -2.312843 -1.128760 -1.465644 11 1 0 -3.685573 -1.126801 -0.298827 12 6 0 -2.632005 0.761107 -0.450641 13 1 0 -2.312811 1.129140 -1.465470 14 1 0 -3.685481 1.127090 -0.298583 15 6 0 1.559305 1.136524 -0.350866 16 6 0 1.559285 -1.136539 -0.350886 17 8 0 1.918556 2.223403 0.062737 18 8 0 1.918517 -2.223431 0.062697 19 8 0 2.134706 -0.000018 0.252480 20 1 0 0.026711 1.380493 -2.004712 21 1 0 0.026685 -1.380451 -2.004736 22 1 0 -0.425681 1.231608 2.221089 23 1 0 -0.425834 -1.231986 2.220933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342753 0.000000 3 C 2.426136 2.818643 0.000000 4 C 1.448622 2.426136 1.342753 0.000000 5 C 3.304714 3.168467 3.720571 3.588306 0.000000 6 C 3.588260 3.720564 3.168463 3.304680 1.349390 7 H 3.439271 3.920192 1.101608 2.134021 4.428612 8 H 2.134021 1.101608 3.920192 3.439271 3.582776 9 C 2.897462 2.547006 1.482336 2.488073 3.660026 10 H 3.692176 3.297242 2.123134 3.218910 3.424663 11 H 3.675530 3.292877 2.118966 3.200689 4.775711 12 C 2.488073 1.482336 2.547005 2.897461 3.367825 13 H 3.218934 2.123137 3.297276 3.692215 2.946545 14 H 3.200664 2.118963 3.292842 3.675488 4.445940 15 C 3.202333 3.467417 4.293082 3.680776 1.496927 16 C 3.680663 4.293002 3.467497 3.202317 2.303919 17 O 3.605770 3.813782 5.203828 4.409518 2.507134 18 O 4.409359 5.203733 3.813877 3.605711 3.505173 19 O 3.479971 4.165928 4.166046 3.480050 2.356206 20 H 3.691060 3.140271 4.200367 4.198018 1.090232 21 H 4.197966 4.200396 3.140203 3.690964 2.216799 22 H 1.101058 2.139380 3.394251 2.186583 3.804963 23 H 2.186583 3.394251 2.139380 1.101058 4.219273 6 7 8 9 10 6 C 0.000000 7 H 3.582783 0.000000 8 H 4.428596 5.021694 0.000000 9 C 3.367830 2.192411 3.528397 0.000000 10 H 2.946513 2.506442 4.197681 1.125705 0.000000 11 H 4.445933 2.507934 4.196225 1.125556 1.801625 12 C 3.660085 3.528397 2.192411 1.521980 2.168800 13 H 3.424810 4.197720 2.506424 2.168799 2.257900 14 H 4.775777 4.196185 2.507953 2.167316 2.887044 15 C 2.303919 5.025158 3.719732 4.601918 4.622529 16 C 1.496927 3.719881 5.025034 4.209333 4.029407 17 O 3.505173 6.025720 3.738591 5.466051 5.610498 18 O 2.507134 3.738788 6.025577 4.807337 4.630177 19 O 2.356207 4.657639 4.657444 4.878066 4.899663 20 H 2.216799 4.994804 3.329263 3.750901 3.472817 21 H 1.090232 3.329170 4.994850 3.141277 2.413993 22 H 4.219196 4.313395 2.496790 3.997115 4.767045 23 H 3.804922 2.496790 4.313395 3.496768 4.142742 11 12 13 14 15 11 H 0.000000 12 C 2.167315 0.000000 13 H 2.887006 1.125704 0.000000 14 H 2.253892 1.125556 1.801625 0.000000 15 C 5.712626 4.209272 4.029352 5.245055 0.000000 16 C 5.245125 4.601947 4.622632 5.712645 2.273063 17 O 6.539179 4.807231 4.630043 5.721685 1.217142 18 O 5.721811 5.466098 5.610629 6.539213 3.404316 19 O 5.953925 4.878034 4.899669 5.953874 1.409553 20 H 4.793498 3.141264 2.413985 4.093342 2.267944 21 H 4.093327 3.751015 3.473053 4.793631 3.379256 22 H 4.747523 3.496767 4.142763 4.121404 3.250256 23 H 4.121426 3.997114 4.767092 4.747473 4.020544 16 17 18 19 20 16 C 0.000000 17 O 3.404316 0.000000 18 O 1.217142 4.446834 0.000000 19 O 1.409553 2.241946 2.241946 0.000000 20 H 3.379256 2.926418 4.565236 3.382953 0.000000 21 H 2.267944 4.565236 2.926418 3.382953 2.760944 22 H 4.020357 3.337303 4.700129 3.456574 4.252555 23 H 3.250240 4.700393 3.337203 3.456721 4.988579 21 22 23 21 H 0.000000 22 H 4.988495 0.000000 23 H 4.252422 2.463594 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1692593 0.7128425 0.5777937 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2936365374 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.874478361982E-01 A.U. after 11 cycles Convg = 0.5979D-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 -0.001373086 -0.000002332 0.000873469 2 6 -0.001315628 0.000003865 0.000827736 3 6 -0.001315554 -0.000003851 0.000827668 4 6 -0.001373070 0.000002340 0.000873453 5 6 0.001800452 0.000004513 -0.001343751 6 6 0.001800459 -0.000004531 -0.001343755 7 1 -0.000128862 0.000001551 0.000084671 8 1 -0.000128871 -0.000001550 0.000084680 9 6 -0.000787622 -0.000004221 0.000399508 10 1 -0.000016285 0.000003927 0.000056445 11 1 -0.000065869 -0.000000052 -0.000021236 12 6 -0.000787733 0.000004239 0.000399583 13 1 -0.000016308 -0.000003921 0.000056445 14 1 -0.000065887 0.000000050 -0.000021216 15 6 0.000893892 -0.000001026 -0.000530113 16 6 0.000893893 0.000001013 -0.000530106 17 8 0.000672382 -0.000021563 -0.000245598 18 8 0.000672376 0.000021553 -0.000245571 19 8 0.000506975 -0.000000005 -0.000078593 20 1 0.000200354 -0.000005391 -0.000148813 21 1 0.000200356 0.000005390 -0.000148814 22 1 -0.000133183 -0.000001014 0.000086955 23 1 -0.000133183 0.000001015 0.000086955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800459 RMS 0.000607580 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 8.02254 # 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 -1.055984 0.724205 1.472328 2 6 0 -1.782591 1.409340 0.574856 3 6 0 -1.782744 -1.409341 0.574659 4 6 0 -1.056068 -0.724410 1.472231 5 6 0 0.611186 0.674672 -1.411186 6 6 0 0.611174 -0.674651 -1.411198 7 1 0 -1.787795 -2.510858 0.562790 8 1 0 -1.787515 2.510859 0.563134 9 6 0 -2.637914 -0.760867 -0.447790 10 1 0 -2.313983 -1.128594 -1.461272 11 1 0 -3.692008 -1.126934 -0.300555 12 6 0 -2.637858 0.761101 -0.447662 13 1 0 -2.313953 1.128973 -1.461098 14 1 0 -3.691917 1.127222 -0.300310 15 6 0 1.566033 1.136512 -0.354826 16 6 0 1.566013 -1.136527 -0.354846 17 8 0 1.922410 2.223347 0.061308 18 8 0 1.922371 -2.223375 0.061269 19 8 0 2.137636 -0.000018 0.252096 20 1 0 0.043938 1.380402 -2.018471 21 1 0 0.043912 -1.380361 -2.018494 22 1 0 -0.437801 1.231552 2.229121 23 1 0 -0.437954 -1.231930 2.228965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342693 0.000000 3 C 2.426110 2.818680 0.000000 4 C 1.448616 2.426110 1.342693 0.000000 5 C 3.331150 3.195977 3.744007 3.612653 0.000000 6 C 3.612608 3.744000 3.195972 3.331116 1.349323 7 H 3.439250 3.920220 1.101593 2.133988 4.449640 8 H 2.133988 1.101593 3.920220 3.439250 3.608779 9 C 2.897378 2.546994 1.482307 2.487981 3.680429 10 H 3.690723 3.296861 2.122745 3.217321 3.436698 11 H 3.676745 3.293159 2.119207 3.202027 4.795494 12 C 2.487981 1.482307 2.546994 2.897377 3.390005 13 H 3.217346 2.122748 3.296897 3.690763 2.960628 14 H 3.202001 2.119204 3.293123 3.676703 4.467163 15 C 3.222338 3.485976 4.308088 3.698187 1.496972 16 C 3.698074 4.308008 3.486055 3.222322 2.303907 17 O 3.620668 3.827973 5.214223 4.421686 2.507178 18 O 4.421528 5.214128 3.828067 3.620609 3.505140 19 O 3.494663 4.178354 4.178471 3.494742 2.356218 20 H 3.718346 3.172127 4.224187 4.221996 1.090239 21 H 4.221944 4.224217 3.172059 3.718251 2.216706 22 H 1.101038 2.139314 3.394176 2.186532 3.829141 23 H 2.186532 3.394176 2.139314 1.101038 4.241052 6 7 8 9 10 6 C 0.000000 7 H 3.608786 0.000000 8 H 4.449626 5.021717 0.000000 9 C 3.390009 2.192360 3.528362 0.000000 10 H 2.960594 2.506862 4.197738 1.125743 0.000000 11 H 4.467153 2.507317 4.196021 1.125521 1.801726 12 C 3.680488 3.528362 2.192360 1.521968 2.168697 13 H 3.436847 4.197778 2.506843 2.168696 2.257567 14 H 4.795561 4.195980 2.507336 2.167384 2.887081 15 C 2.303907 5.039196 3.738685 4.613227 4.627035 16 C 1.496972 3.738833 5.039073 4.221701 4.034676 17 O 3.505140 6.035711 3.754735 5.473689 5.612556 18 O 2.507178 3.754930 6.035569 4.816043 4.632858 19 O 2.356218 4.670103 4.669910 4.886165 4.901656 20 H 2.216705 5.015981 3.361076 3.774176 3.487882 21 H 1.090239 3.360983 5.016027 3.169081 2.435889 22 H 4.240976 4.313325 2.496772 3.997009 4.765432 23 H 3.829100 2.496771 4.313325 3.496676 4.141015 11 12 13 14 15 11 H 0.000000 12 C 2.167383 0.000000 13 H 2.887042 1.125743 0.000000 14 H 2.254156 1.125521 1.801726 0.000000 15 C 5.724782 4.221641 4.034624 5.258241 0.000000 16 C 5.258310 4.613257 4.627140 5.724802 2.273038 17 O 6.548054 4.815938 4.632725 5.731747 1.217120 18 O 5.731871 5.473737 5.612689 6.548089 3.404255 19 O 5.963230 4.886134 4.901663 5.963179 1.409533 20 H 4.816146 3.169070 2.435884 4.119804 2.268033 21 H 4.119786 3.774290 3.488120 4.816280 3.379245 22 H 4.748850 3.496676 4.141037 4.122884 3.271263 23 H 4.122907 3.997009 4.765480 4.748800 4.037506 16 17 18 19 20 16 C 0.000000 17 O 3.404255 0.000000 18 O 1.217120 4.446722 0.000000 19 O 1.409533 2.241891 2.241891 0.000000 20 H 3.379245 2.926550 4.565199 3.382988 0.000000 21 H 2.268033 4.565199 2.926550 3.382988 2.760763 22 H 4.037319 3.354649 4.712379 3.472501 4.277413 23 H 3.271248 4.712642 3.354550 3.472647 5.009711 21 22 23 21 H 0.000000 22 H 5.009628 0.000000 23 H 4.277281 2.463481 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1664458 0.7074809 0.5749598 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7277229265 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.878329335065E-01 A.U. after 11 cycles Convg = 0.5412D-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 -0.001349319 -0.000001994 0.000868197 2 6 -0.001241645 0.000001974 0.000780593 3 6 -0.001241582 -0.000001963 0.000780533 4 6 -0.001349305 0.000002000 0.000868183 5 6 0.001713530 0.000004580 -0.001269154 6 6 0.001713538 -0.000004595 -0.001269159 7 1 -0.000119220 0.000001245 0.000077758 8 1 -0.000119229 -0.000001244 0.000077766 9 6 -0.000738308 -0.000003994 0.000374583 10 1 -0.000016101 0.000003406 0.000053092 11 1 -0.000061567 0.000000167 -0.000019480 12 6 -0.000738415 0.000004008 0.000374655 13 1 -0.000016123 -0.000003399 0.000053091 14 1 -0.000061584 -0.000000170 -0.000019460 15 6 0.000854482 -0.000001457 -0.000509542 16 6 0.000854484 0.000001449 -0.000509538 17 8 0.000658049 -0.000018933 -0.000260337 18 8 0.000658042 0.000018925 -0.000260315 19 8 0.000483093 -0.000000004 -0.000085538 20 1 0.000191204 -0.000005197 -0.000140144 21 1 0.000191206 0.000005196 -0.000140145 22 1 -0.000132614 -0.000001016 0.000087181 23 1 -0.000132615 0.000001017 0.000087180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713538 RMS 0.000581802 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 8.28136 # 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 -1.066705 0.724200 1.479231 2 6 0 -1.792237 1.409351 0.580980 3 6 0 -1.792389 -1.409352 0.580783 4 6 0 -1.066789 -0.724406 1.479134 5 6 0 0.624526 0.674642 -1.421152 6 6 0 0.624514 -0.674621 -1.421164 7 1 0 -1.798724 -2.510859 0.569938 8 1 0 -1.798444 2.510860 0.570283 9 6 0 -2.643652 -0.760861 -0.444873 10 1 0 -2.315169 -1.128453 -1.456973 11 1 0 -3.698304 -1.127043 -0.302223 12 6 0 -2.643596 0.761096 -0.444744 13 1 0 -2.315141 1.128833 -1.456799 14 1 0 -3.698214 1.127332 -0.301976 15 6 0 1.572757 1.136500 -0.358800 16 6 0 1.572737 -1.136515 -0.358820 17 8 0 1.926351 2.223299 0.059734 18 8 0 1.926311 -2.223328 0.059695 19 8 0 2.140560 -0.000018 0.251656 20 1 0 0.061100 1.380329 -2.032045 21 1 0 0.061075 -1.380287 -2.032068 22 1 0 -0.450363 1.231500 2.237527 23 1 0 -0.450516 -1.231879 2.237371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342640 0.000000 3 C 2.426081 2.818703 0.000000 4 C 1.448606 2.426081 1.342640 0.000000 5 C 3.357817 3.223209 3.767261 3.637243 0.000000 6 C 3.637198 3.767254 3.223204 3.357784 1.349263 7 H 3.439225 3.920230 1.101578 2.133958 4.470346 8 H 2.133959 1.101578 3.920230 3.439225 3.634321 9 C 2.897300 2.546979 1.482282 2.487896 3.700645 10 H 3.689482 3.296537 2.122417 3.215965 3.448803 11 H 3.677771 3.293393 2.119413 3.203158 4.815074 12 C 2.487896 1.482282 2.546979 2.897299 3.411960 13 H 3.215990 2.122419 3.296573 3.689523 2.974762 14 H 3.203132 2.119410 3.293356 3.677728 4.488159 15 C 3.242701 3.504400 4.323007 3.715935 1.497012 16 C 3.715823 4.322927 3.504478 3.242685 2.303896 17 O 3.636021 3.842148 5.224622 4.434247 2.507211 18 O 4.434089 5.224528 3.842242 3.635962 3.505107 19 O 3.509698 4.190663 4.190779 3.509776 2.356227 20 H 3.745865 3.203686 4.247895 4.246224 1.090244 21 H 4.246172 4.247925 3.203618 3.745771 2.216626 22 H 1.101019 2.139253 3.394103 2.186483 3.853752 23 H 2.186483 3.394103 2.139253 1.101019 4.263252 6 7 8 9 10 6 C 0.000000 7 H 3.634328 0.000000 8 H 4.470332 5.021718 0.000000 9 C 3.411962 2.192313 3.528325 0.000000 10 H 2.974724 2.507216 4.197781 1.125775 0.000000 11 H 4.488148 2.506794 4.195840 1.125491 1.801808 12 C 3.700706 3.528325 2.192313 1.521957 2.168609 13 H 3.448955 4.197822 2.507197 2.168607 2.257286 14 H 4.815142 4.195799 2.506813 2.167440 2.887108 15 C 2.303896 5.052985 3.757267 4.624445 4.631626 16 C 1.497012 3.757414 5.052864 4.233964 4.040027 17 O 3.505107 6.045555 3.770603 5.481310 5.614724 18 O 2.507212 3.770797 6.045414 4.824723 4.635643 19 O 2.356227 4.682262 4.682070 4.894151 4.903702 20 H 2.216625 5.036924 3.392361 3.797301 3.503049 21 H 1.090244 3.392268 5.036970 3.196627 2.457783 22 H 4.263177 4.313256 2.496755 3.996910 4.764054 23 H 3.853712 2.496755 4.313256 3.496589 4.139541 11 12 13 14 15 11 H 0.000000 12 C 2.167439 0.000000 13 H 2.887068 1.125775 0.000000 14 H 2.254375 1.125492 1.801808 0.000000 15 C 5.736804 4.233905 4.039977 5.271286 0.000000 16 C 5.271353 4.624475 4.631733 5.736825 2.273015 17 O 6.556871 4.824619 4.635513 5.741751 1.217100 18 O 5.741874 5.481359 5.614860 6.556906 3.404200 19 O 5.972378 4.894120 4.903712 5.972328 1.409514 20 H 4.838628 3.196616 2.457780 4.146034 2.268106 21 H 4.146014 3.797416 3.503288 4.838764 3.379234 22 H 4.749966 3.496588 4.139563 4.124132 3.292864 23 H 4.124155 3.996910 4.764103 4.749915 4.054991 16 17 18 19 20 16 C 0.000000 17 O 3.404200 0.000000 18 O 1.217100 4.446627 0.000000 19 O 1.409514 2.241843 2.241843 0.000000 20 H 3.379234 2.926652 4.565164 3.383015 0.000000 21 H 2.268106 4.565164 2.926653 3.383016 2.760616 22 H 4.054805 3.372716 4.725184 3.489011 4.302672 23 H 3.292849 4.725447 3.372618 3.489157 5.031231 21 22 23 21 H 0.000000 22 H 5.031148 0.000000 23 H 4.302541 2.463379 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1636509 0.7021629 0.5721272 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1648608292 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.882013795787E-01 A.U. after 11 cycles Convg = 0.5322D-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 -0.001321689 -0.000001564 0.000857684 2 6 -0.001173208 0.000000415 0.000736826 3 6 -0.001173153 -0.000000406 0.000736775 4 6 -0.001321681 0.000001566 0.000857673 5 6 0.001629477 0.000004584 -0.001197368 6 6 0.001629483 -0.000004596 -0.001197373 7 1 -0.000110612 0.000001012 0.000071617 8 1 -0.000110619 -0.000001012 0.000071624 9 6 -0.000692509 -0.000003811 0.000351138 10 1 -0.000015738 0.000002963 0.000050013 11 1 -0.000057551 0.000000356 -0.000018046 12 6 -0.000692614 0.000003822 0.000351207 13 1 -0.000015760 -0.000002956 0.000050012 14 1 -0.000057569 -0.000000359 -0.000018026 15 6 0.000816691 -0.000001837 -0.000489107 16 6 0.000816691 0.000001829 -0.000489106 17 8 0.000643814 -0.000016565 -0.000271844 18 8 0.000643808 0.000016560 -0.000271827 19 8 0.000461124 -0.000000002 -0.000091689 20 1 0.000182189 -0.000005001 -0.000131775 21 1 0.000182191 0.000005000 -0.000131776 22 1 -0.000131382 -0.000001028 0.000086684 23 1 -0.000131384 0.000001029 0.000086684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629483 RMS 0.000556857 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.54018 # 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 -1.077668 0.724195 1.486345 2 6 0 -1.801775 1.409356 0.587026 3 6 0 -1.801927 -1.409357 0.586828 4 6 0 -1.077752 -0.724400 1.486248 5 6 0 0.637785 0.674614 -1.430980 6 6 0 0.637773 -0.674594 -1.430992 7 1 0 -1.809341 -2.510851 0.576833 8 1 0 -1.809062 2.510852 0.577178 9 6 0 -2.649284 -0.760856 -0.442016 10 1 0 -2.316388 -1.128335 -1.452741 11 1 0 -3.704475 -1.127132 -0.303848 12 6 0 -2.649229 0.761090 -0.441886 13 1 0 -2.316362 1.128716 -1.452567 14 1 0 -3.704386 1.127420 -0.303599 15 6 0 1.579478 1.136488 -0.362787 16 6 0 1.579458 -1.136503 -0.362807 17 8 0 1.930380 2.223259 0.058023 18 8 0 1.930341 -2.223288 0.057985 19 8 0 2.143483 -0.000018 0.251158 20 1 0 0.078183 1.380269 -2.045421 21 1 0 0.078158 -1.380228 -2.045445 22 1 0 -0.463327 1.231454 2.246263 23 1 0 -0.463480 -1.231832 2.246107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342591 0.000000 3 C 2.426051 2.818713 0.000000 4 C 1.448595 2.426051 1.342591 0.000000 5 C 3.384675 3.250176 3.790341 3.662039 0.000000 6 C 3.661994 3.790334 3.250171 3.384641 1.349208 7 H 3.439197 3.920227 1.101564 2.133932 4.490760 8 H 2.133932 1.101564 3.920227 3.439197 3.659444 9 C 2.897228 2.546962 1.482258 2.487819 3.720678 10 H 3.688430 3.296263 2.122142 3.214816 3.460959 11 H 3.678630 3.293584 2.119586 3.204109 4.834453 12 C 2.487819 1.482258 2.546962 2.897227 3.433693 13 H 3.214841 2.122145 3.296299 3.688472 2.988923 14 H 3.204082 2.119583 3.293547 3.678587 4.508933 15 C 3.263387 3.522708 4.337856 3.733993 1.497047 16 C 3.733882 4.337777 3.522785 3.263372 2.303885 17 O 3.651801 3.856328 5.235041 4.447176 2.507236 18 O 4.447019 5.234947 3.856420 3.651742 3.505075 19 O 3.525050 4.202880 4.202995 3.525128 2.356234 20 H 3.773566 3.234945 4.271483 4.270657 1.090248 21 H 4.270606 4.271514 3.234878 3.773473 2.216558 22 H 1.101000 2.139196 3.394032 2.186436 3.878741 23 H 2.186437 3.394032 2.139196 1.101000 4.285824 6 7 8 9 10 6 C 0.000000 7 H 3.659449 0.000000 8 H 4.490747 5.021703 0.000000 9 C 3.433695 2.192268 3.528286 0.000000 10 H 2.988883 2.507512 4.197812 1.125800 0.000000 11 H 4.508920 2.506353 4.195680 1.125467 1.801871 12 C 3.720740 3.528285 2.192268 1.521946 2.168533 13 H 3.461114 4.197854 2.507493 2.168532 2.257051 14 H 4.834523 4.195637 2.506373 2.167484 2.887126 15 C 2.303885 5.066563 3.775528 4.635582 4.636291 16 C 1.497047 3.775674 5.066442 4.246132 4.045446 17 O 3.505075 6.055285 3.786246 5.488925 5.616995 18 O 2.507236 3.786438 6.055144 4.833391 4.638525 19 O 2.356235 4.694163 4.693971 4.902038 4.905794 20 H 2.216558 5.057646 3.423147 3.820262 3.518286 21 H 1.090248 3.423055 5.057693 3.223903 2.479637 22 H 4.285748 4.313188 2.496739 3.996817 4.762884 23 H 3.878701 2.496739 4.313189 3.496507 4.138291 11 12 13 14 15 11 H 0.000000 12 C 2.167483 0.000000 13 H 2.887085 1.125799 0.000000 14 H 2.254553 1.125468 1.801871 0.000000 15 C 5.748705 4.246074 4.045399 5.284203 0.000000 16 C 5.284270 4.635613 4.636400 5.748727 2.272992 17 O 6.565643 4.833288 4.638397 5.751715 1.217080 18 O 5.751836 5.488975 5.617133 6.565678 3.404152 19 O 5.981390 4.902008 4.905806 5.981341 1.409495 20 H 4.860930 3.223893 2.479638 4.172015 2.268165 21 H 4.171994 3.820378 3.518527 4.861067 3.379225 22 H 4.750898 3.496506 4.138313 4.125177 3.314998 23 H 4.125200 3.996817 4.762934 4.750846 4.072953 16 17 18 19 20 16 C 0.000000 17 O 3.404152 0.000000 18 O 1.217080 4.446547 0.000000 19 O 1.409495 2.241802 2.241802 0.000000 20 H 3.379225 2.926729 4.565132 3.383036 0.000000 21 H 2.268165 4.565132 2.926729 3.383036 2.760498 22 H 4.072767 3.391445 4.738507 3.506055 4.328271 23 H 3.314983 4.738769 3.391348 3.506200 5.053087 21 22 23 21 H 0.000000 22 H 5.053004 0.000000 23 H 4.328142 2.463286 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1608811 0.6968882 0.5692944 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.6052026743 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.885536921569E-01 A.U. after 11 cycles Convg = 0.5451D-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 -0.001290602 -0.000001058 0.000842493 2 6 -0.001109637 -0.000000884 0.000695948 3 6 -0.001109589 0.000000889 0.000695903 4 6 -0.001290602 0.000001059 0.000842488 5 6 0.001548104 0.000004544 -0.001128214 6 6 0.001548111 -0.000004552 -0.001128219 7 1 -0.000102889 0.000000839 0.000066133 8 1 -0.000102894 -0.000000839 0.000066139 9 6 -0.000650061 -0.000003665 0.000329136 10 1 -0.000015267 0.000002588 0.000047179 11 1 -0.000053808 0.000000520 -0.000016849 12 6 -0.000650166 0.000003673 0.000329205 13 1 -0.000015289 -0.000002581 0.000047177 14 1 -0.000053825 -0.000000524 -0.000016829 15 6 0.000780373 -0.000002178 -0.000468786 16 6 0.000780376 0.000002174 -0.000468786 17 8 0.000629569 -0.000014438 -0.000280358 18 8 0.000629562 0.000014434 -0.000280346 19 8 0.000440986 -0.000000002 -0.000097108 20 1 0.000173330 -0.000004806 -0.000123707 21 1 0.000173332 0.000004805 -0.000123708 22 1 -0.000129556 -0.000001047 0.000085553 23 1 -0.000129558 0.000001048 0.000085555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548111 RMS 0.000532630 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.79901 # 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 -1.088851 0.724188 1.493644 2 6 0 -1.811223 1.409356 0.593000 3 6 0 -1.811374 -1.409357 0.592802 4 6 0 -1.088935 -0.724393 1.493547 5 6 0 0.650961 0.674590 -1.440667 6 6 0 0.650949 -0.674569 -1.440679 7 1 0 -1.819690 -2.510837 0.583504 8 1 0 -1.819411 2.510838 0.583850 9 6 0 -2.654821 -0.760850 -0.439214 10 1 0 -2.317630 -1.128237 -1.448569 11 1 0 -3.710532 -1.127203 -0.305445 12 6 0 -2.654768 0.761085 -0.439084 13 1 0 -2.317607 1.128619 -1.448395 14 1 0 -3.710445 1.127491 -0.305193 15 6 0 1.586200 1.136477 -0.366782 16 6 0 1.586179 -1.136492 -0.366802 17 8 0 1.934502 2.223226 0.056185 18 8 0 1.934462 -2.223255 0.056146 19 8 0 2.146413 -0.000018 0.250603 20 1 0 0.095174 1.380224 -2.058590 21 1 0 0.095149 -1.380182 -2.058614 22 1 0 -0.476654 1.231412 2.255286 23 1 0 -0.476808 -1.231790 2.255130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342548 0.000000 3 C 2.426020 2.818714 0.000000 4 C 1.448582 2.426020 1.342548 0.000000 5 C 3.411683 3.276894 3.813257 3.687005 0.000000 6 C 3.686960 3.813251 3.276888 3.411650 1.349159 7 H 3.439167 3.920214 1.101550 2.133908 4.510912 8 H 2.133908 1.101550 3.920214 3.439167 3.684184 9 C 2.897161 2.546944 1.482236 2.487749 3.740534 10 H 3.687546 3.296033 2.121915 3.213850 3.473152 11 H 3.679345 3.293738 2.119731 3.204902 4.853638 12 C 2.487749 1.482236 2.546944 2.897161 3.455212 13 H 3.213876 2.121918 3.296071 3.687589 3.003098 14 H 3.204875 2.119727 3.293700 3.679301 4.529490 15 C 3.284366 3.540921 4.352653 3.752334 1.497077 16 C 3.752223 4.352575 3.540998 3.284351 2.303874 17 O 3.667978 3.870530 5.245494 4.460453 2.507253 18 O 4.460296 5.245401 3.870623 3.667920 3.505043 19 O 3.540700 4.215027 4.215142 3.540778 2.356240 20 H 3.801403 3.265904 4.294947 4.295254 1.090251 21 H 4.295203 4.294978 3.265837 3.801311 2.216500 22 H 1.100981 2.139143 3.393964 2.186392 3.904054 23 H 2.186392 3.393964 2.139143 1.100981 4.308719 6 7 8 9 10 6 C 0.000000 7 H 3.684189 0.000000 8 H 4.510899 5.021676 0.000000 9 C 3.455212 2.192225 3.528246 0.000000 10 H 3.003055 2.507758 4.197835 1.125819 0.000000 11 H 4.529475 2.505984 4.195537 1.125448 1.801918 12 C 3.740596 3.528245 2.192225 1.521935 2.168469 13 H 3.473308 4.197878 2.507738 2.168468 2.256857 14 H 4.853710 4.195494 2.506004 2.167518 2.887135 15 C 2.303874 5.079963 3.793514 4.646650 4.641022 16 C 1.497077 3.793659 5.079843 4.258220 4.050928 17 O 3.505043 6.064930 3.801711 5.496546 5.619361 18 O 2.507253 3.801903 6.064789 4.842059 4.641500 19 O 2.356240 4.705848 4.705657 4.909844 4.907927 20 H 2.216500 5.078161 3.453464 3.843052 3.533571 21 H 1.090251 3.453372 5.078208 3.250902 2.501426 22 H 4.308643 4.313123 2.496723 3.996730 4.761899 23 H 3.904015 2.496723 4.313123 3.496430 4.137238 11 12 13 14 15 11 H 0.000000 12 C 2.167517 0.000000 13 H 2.887094 1.125818 0.000000 14 H 2.254694 1.125449 1.801918 0.000000 15 C 5.760501 4.258163 4.050883 5.297010 0.000000 16 C 5.297075 4.646682 4.641134 5.760524 2.272969 17 O 6.574386 4.841956 4.641374 5.761654 1.217062 18 O 5.761774 5.496596 5.619501 6.574423 3.404108 19 O 5.990287 4.909815 4.907942 5.990239 1.409477 20 H 4.883042 3.250894 2.501430 4.197738 2.268212 21 H 4.197715 3.843168 3.533814 4.883180 3.379216 22 H 4.751671 3.496429 4.137261 4.126046 3.337607 23 H 4.126070 3.996730 4.761950 4.751618 4.091346 16 17 18 19 20 16 C 0.000000 17 O 3.404108 0.000000 18 O 1.217062 4.446481 0.000000 19 O 1.409477 2.241767 2.241767 0.000000 20 H 3.379216 2.926783 4.565101 3.383049 0.000000 21 H 2.268212 4.565101 2.926783 3.383049 2.760406 22 H 4.091161 3.410779 4.752307 3.523586 4.354154 23 H 3.337593 4.752569 3.410682 3.523731 5.075230 21 22 23 21 H 0.000000 22 H 5.075147 0.000000 23 H 4.354026 2.463202 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1581424 0.6916560 0.5664600 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0488420260 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.888903200070E-01 A.U. after 11 cycles Convg = 0.5085D-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 -0.001256465 -0.000000520 0.000823207 2 6 -0.001050316 -0.000001971 0.000657512 3 6 -0.001050278 0.000001975 0.000657477 4 6 -0.001256467 0.000000520 0.000823203 5 6 0.001469276 0.000004464 -0.001061573 6 6 0.001469279 -0.000004469 -0.001061576 7 1 -0.000095930 0.000000713 0.000061209 8 1 -0.000095934 -0.000000713 0.000061213 9 6 -0.000610798 -0.000003548 0.000308551 10 1 -0.000014744 0.000002271 0.000044561 11 1 -0.000050324 0.000000660 -0.000015826 12 6 -0.000610901 0.000003552 0.000308618 13 1 -0.000014767 -0.000002264 0.000044559 14 1 -0.000050342 -0.000000663 -0.000015805 15 6 0.000745402 -0.000002467 -0.000448593 16 6 0.000745400 0.000002463 -0.000448592 17 8 0.000615231 -0.000012555 -0.000286086 18 8 0.000615228 0.000012554 -0.000286080 19 8 0.000422561 -0.000000001 -0.000101842 20 1 0.000164643 -0.000004613 -0.000115939 21 1 0.000164643 0.000004613 -0.000115939 22 1 -0.000127196 -0.000001071 0.000083870 23 1 -0.000127199 0.000001071 0.000083871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469279 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.05784 # 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 -1.100236 0.724181 1.501101 2 6 0 -1.820597 1.409353 0.598910 3 6 0 -1.820748 -1.409354 0.598711 4 6 0 -1.100320 -0.724386 1.501004 5 6 0 0.664052 0.674567 -1.450210 6 6 0 0.664040 -0.674547 -1.450222 7 1 0 -1.829809 -2.510819 0.589978 8 1 0 -1.829531 2.510821 0.590323 9 6 0 -2.660277 -0.760845 -0.436465 10 1 0 -2.318892 -1.128158 -1.444452 11 1 0 -3.716490 -1.127258 -0.307022 12 6 0 -2.660224 0.761079 -0.436335 13 1 0 -2.318872 1.128541 -1.444277 14 1 0 -3.716404 1.127544 -0.306768 15 6 0 1.592925 1.136467 -0.370783 16 6 0 1.592905 -1.136482 -0.370803 17 8 0 1.938718 2.223200 0.054227 18 8 0 1.938679 -2.223228 0.054188 19 8 0 2.149359 -0.000018 0.249989 20 1 0 0.112060 1.380189 -2.071544 21 1 0 0.112036 -1.380148 -2.071568 22 1 0 -0.490309 1.231374 2.264555 23 1 0 -0.490463 -1.231752 2.264400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342509 0.000000 3 C 2.425988 2.818707 0.000000 4 C 1.448568 2.425988 1.342509 0.000000 5 C 3.438809 3.303374 3.836019 3.712107 0.000000 6 C 3.712063 3.836014 3.303368 3.438776 1.349114 7 H 3.439135 3.920194 1.101537 2.133885 4.530827 8 H 2.133885 1.101537 3.920194 3.439135 3.708579 9 C 2.897101 2.546924 1.482216 2.487686 3.760219 10 H 3.686809 3.295844 2.121729 3.213045 3.485371 11 H 3.679935 3.293860 2.119851 3.205559 4.872637 12 C 2.487686 1.482216 2.546924 2.897100 3.476526 13 H 3.213072 2.121732 3.295882 3.686853 3.017277 14 H 3.205531 2.119847 3.293821 3.679889 4.549840 15 C 3.305608 3.559060 4.367412 3.770932 1.497103 16 C 3.770822 4.367335 3.559136 3.305593 2.303863 17 O 3.684527 3.884775 5.255996 4.474056 2.507263 18 O 4.473899 5.255903 3.884866 3.684469 3.505012 19 O 3.556629 4.227129 4.227244 3.556706 2.356243 20 H 3.829334 3.296565 4.318283 4.319977 1.090253 21 H 4.319927 4.318314 3.296498 3.829243 2.216453 22 H 1.100963 2.139093 3.393899 2.186349 3.929639 23 H 2.186349 3.393899 2.139093 1.100963 4.331892 6 7 8 9 10 6 C 0.000000 7 H 3.708584 0.000000 8 H 4.530815 5.021640 0.000000 9 C 3.476525 2.192184 3.528205 0.000000 10 H 3.017230 2.507958 4.197851 1.125832 0.000000 11 H 4.549823 2.505677 4.195409 1.125433 1.801950 12 C 3.760282 3.528205 2.192184 1.521924 2.168416 13 H 3.485530 4.197895 2.507938 2.168414 2.256699 14 H 4.872710 4.195365 2.505697 2.167543 2.887137 15 C 2.303863 5.093218 3.811270 4.657664 4.645816 16 C 1.497104 3.811414 5.093098 4.270242 4.056470 17 O 3.505012 6.074518 3.817044 5.504185 5.621822 18 O 2.507263 3.817234 6.074377 4.850742 4.644567 19 O 2.356243 4.717361 4.717171 4.917588 4.910102 20 H 2.216453 5.098481 3.483338 3.865665 3.548885 21 H 1.090253 3.483247 5.098528 3.277623 2.523130 22 H 4.331816 4.313060 2.496708 3.996650 4.761076 23 H 3.929602 2.496708 4.313060 3.496357 4.136358 11 12 13 14 15 11 H 0.000000 12 C 2.167541 0.000000 13 H 2.887094 1.125832 0.000000 14 H 2.254802 1.125434 1.801950 0.000000 15 C 5.772209 4.270186 4.056428 5.309723 0.000000 16 C 5.309786 4.657697 4.645930 5.772233 2.272948 17 O 6.583118 4.850641 4.644444 5.771584 1.217044 18 O 5.771703 5.504235 5.621965 6.583155 3.404070 19 O 5.999093 4.917560 4.910119 5.999046 1.409459 20 H 4.904959 3.277616 2.523137 4.223198 2.268248 21 H 4.223172 3.865781 3.549130 4.905099 3.379209 22 H 4.752304 3.496357 4.136382 4.126763 3.360638 23 H 4.126787 3.996649 4.761129 4.752250 4.110129 16 17 18 19 20 16 C 0.000000 17 O 3.404070 0.000000 18 O 1.217044 4.446428 0.000000 19 O 1.409459 2.241738 2.241738 0.000000 20 H 3.379209 2.926815 4.565073 3.383057 0.000000 21 H 2.268248 4.565073 2.926816 3.383057 2.760337 22 H 4.109944 3.430662 4.766548 3.541561 4.380269 23 H 3.360624 4.766810 3.430567 3.541706 5.097615 21 22 23 21 H 0.000000 22 H 5.097532 0.000000 23 H 4.380142 2.463126 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1554404 0.6864650 0.5636221 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4958236499 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.892116623866E-01 A.U. after 11 cycles Convg = 0.4936D-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 -0.001219657 0.000000018 0.000800372 2 6 -0.000994730 -0.000002884 0.000621171 3 6 -0.000994700 0.000002886 0.000621143 4 6 -0.001219664 -0.000000020 0.000800373 5 6 0.001392899 0.000004354 -0.000997368 6 6 0.001392904 -0.000004358 -0.000997372 7 1 -0.000089628 0.000000624 0.000056761 8 1 -0.000089630 -0.000000624 0.000056764 9 6 -0.000574550 -0.000003451 0.000289331 10 1 -0.000014215 0.000002003 0.000042134 11 1 -0.000047087 0.000000774 -0.000014919 12 6 -0.000574654 0.000003454 0.000289400 13 1 -0.000014239 -0.000001995 0.000042131 14 1 -0.000047105 -0.000000779 -0.000014897 15 6 0.000711691 -0.000002719 -0.000428523 16 6 0.000711694 0.000002715 -0.000428528 17 8 0.000600709 -0.000010888 -0.000289266 18 8 0.000600703 0.000010889 -0.000289260 19 8 0.000405704 0.000000000 -0.000105933 20 1 0.000156140 -0.000004424 -0.000108468 21 1 0.000156141 0.000004424 -0.000108469 22 1 -0.000124362 -0.000001096 0.000081712 23 1 -0.000124366 0.000001096 0.000081713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392904 RMS 0.000486007 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.31667 # 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 -1.111804 0.724174 1.508690 2 6 0 -1.829913 1.409347 0.604759 3 6 0 -1.830064 -1.409348 0.604561 4 6 0 -1.111889 -0.724379 1.508594 5 6 0 0.677057 0.674547 -1.459607 6 6 0 0.677045 -0.674527 -1.459619 7 1 0 -1.839734 -2.510799 0.596277 8 1 0 -1.839456 2.510800 0.596623 9 6 0 -2.665663 -0.760840 -0.433764 10 1 0 -2.320174 -1.128096 -1.440381 11 1 0 -3.722362 -1.127298 -0.308587 12 6 0 -2.665611 0.761074 -0.433633 13 1 0 -2.320156 1.128479 -1.440207 14 1 0 -3.722278 1.127584 -0.308330 15 6 0 1.599659 1.136457 -0.374788 16 6 0 1.599638 -1.136472 -0.374808 17 8 0 1.943032 2.223179 0.052158 18 8 0 1.942993 -2.223207 0.052119 19 8 0 2.152329 -0.000018 0.249318 20 1 0 0.128836 1.380165 -2.084277 21 1 0 0.128811 -1.380124 -2.084301 22 1 0 -0.504259 1.231340 2.274032 23 1 0 -0.504414 -1.231718 2.273877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342473 0.000000 3 C 2.425956 2.818695 0.000000 4 C 1.448553 2.425956 1.342473 0.000000 5 C 3.466018 3.329631 3.858635 3.737317 0.000000 6 C 3.737273 3.858630 3.329624 3.465986 1.349074 7 H 3.439103 3.920168 1.101524 2.133864 4.550531 8 H 2.133865 1.101524 3.920168 3.439103 3.732659 9 C 2.897045 2.546904 1.482197 2.487629 3.779744 10 H 3.686202 3.295690 2.121579 3.212381 3.497611 11 H 3.680415 3.293954 2.119949 3.206097 4.891460 12 C 2.487628 1.482197 2.546904 2.897045 3.497648 13 H 3.212409 2.121583 3.295729 3.686247 3.031455 14 H 3.206069 2.119946 3.293914 3.680369 4.569993 15 C 3.327086 3.577142 4.382150 3.789765 1.497126 16 C 3.789655 4.382073 3.577217 3.327071 2.303853 17 O 3.701423 3.899078 5.266560 4.487967 2.507267 18 O 4.487810 5.266468 3.899169 3.701365 3.504981 19 O 3.572820 4.239210 4.239324 3.572897 2.356245 20 H 3.857321 3.326930 4.341488 4.344792 1.090254 21 H 4.344742 4.341520 3.326864 3.857231 2.216414 22 H 1.100944 2.139046 3.393837 2.186309 3.955451 23 H 2.186309 3.393837 2.139046 1.100944 4.355299 6 7 8 9 10 6 C 0.000000 7 H 3.732664 0.000000 8 H 4.550518 5.021599 0.000000 9 C 3.497646 2.192145 3.528164 0.000000 10 H 3.031405 2.508120 4.197861 1.125841 0.000000 11 H 4.569974 2.505422 4.195295 1.125422 1.801969 12 C 3.779808 3.528164 2.192145 1.521914 2.168371 13 H 3.497774 4.197906 2.508099 2.168370 2.256574 14 H 4.891535 4.195249 2.505444 2.167559 2.887131 15 C 2.303853 5.106355 3.828834 4.668638 4.650674 16 C 1.497127 3.828977 5.106235 4.282215 4.062074 17 O 3.504981 6.084072 3.832282 5.511856 5.624379 18 O 2.507267 3.832472 6.083932 4.859455 4.647732 19 O 2.356245 4.728739 4.728549 4.925292 4.912324 20 H 2.216413 5.118617 3.512796 3.888099 3.564214 21 H 1.090254 3.512705 5.118664 3.304069 2.544735 22 H 4.355222 4.312999 2.496692 3.996574 4.760394 23 H 3.955414 2.496692 4.312999 3.496290 4.135630 11 12 13 14 15 11 H 0.000000 12 C 2.167558 0.000000 13 H 2.887088 1.125841 0.000000 14 H 2.254882 1.125422 1.801969 0.000000 15 C 5.783846 4.282161 4.062035 5.322359 0.000000 16 C 5.322421 4.668672 4.650792 5.783871 2.272928 17 O 6.591853 4.859356 4.647612 5.781524 1.217026 18 O 5.781641 5.511907 5.624524 6.591891 3.404037 19 O 6.007830 4.925265 4.912344 6.007784 1.409442 20 H 4.926680 3.304063 2.544746 4.248396 2.268274 21 H 4.248367 3.888217 3.564461 4.926821 3.379202 22 H 4.752818 3.496290 4.135654 4.127349 3.384039 23 H 4.127374 3.996574 4.760448 4.752763 4.129261 16 17 18 19 20 16 C 0.000000 17 O 3.404037 0.000000 18 O 1.217026 4.446386 0.000000 19 O 1.409442 2.241714 2.241714 0.000000 20 H 3.379202 2.926830 4.565046 3.383060 0.000000 21 H 2.268274 4.565046 2.926831 3.383060 2.760288 22 H 4.129076 3.451044 4.781196 3.559940 4.406565 23 H 3.384027 4.781458 3.450950 3.560086 5.120200 21 22 23 21 H 0.000000 22 H 5.120117 0.000000 23 H 4.406440 2.463058 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1527803 0.6813139 0.5607793 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9461510361 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.895180861250E-01 A.U. after 11 cycles Convg = 0.5312D-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 -0.001180555 0.000000548 0.000774517 2 6 -0.000942432 -0.000003651 0.000586640 3 6 -0.000942410 0.000003652 0.000586620 4 6 -0.001180567 -0.000000550 0.000774521 5 6 0.001318931 0.000004225 -0.000935559 6 6 0.001318933 -0.000004227 -0.000935561 7 1 -0.000083891 0.000000562 0.000052721 8 1 -0.000083891 -0.000000561 0.000052722 9 6 -0.000541141 -0.000003372 0.000271429 10 1 -0.000013717 0.000001779 0.000039872 11 1 -0.000044084 0.000000869 -0.000014083 12 6 -0.000541248 0.000003372 0.000271499 13 1 -0.000013742 -0.000001770 0.000039869 14 1 -0.000044103 -0.000000874 -0.000014059 15 6 0.000679154 -0.000002918 -0.000408627 16 6 0.000679150 0.000002917 -0.000408628 17 8 0.000585939 -0.000009436 -0.000290105 18 8 0.000585937 0.000009436 -0.000290106 19 8 0.000390292 0.000000001 -0.000109394 20 1 0.000147841 -0.000004241 -0.000101300 21 1 0.000147841 0.000004241 -0.000101300 22 1 -0.000121116 -0.000001119 0.000079154 23 1 -0.000121121 0.000001119 0.000079156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318933 RMS 0.000463514 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.57549 # 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 -1.123541 0.724166 1.516390 2 6 0 -1.839185 1.409339 0.610554 3 6 0 -1.839335 -1.409340 0.610355 4 6 0 -1.123625 -0.724371 1.516293 5 6 0 0.689977 0.674529 -1.468857 6 6 0 0.689965 -0.674509 -1.468869 7 1 0 -1.849497 -2.510777 0.602421 8 1 0 -1.849219 2.510778 0.602768 9 6 0 -2.670994 -0.760835 -0.431105 10 1 0 -2.321480 -1.128047 -1.436352 11 1 0 -3.728165 -1.127325 -0.310140 12 6 0 -2.670944 0.761069 -0.430973 13 1 0 -2.321465 1.128431 -1.436177 14 1 0 -3.728083 1.127611 -0.309881 15 6 0 1.606404 1.136447 -0.378792 16 6 0 1.606384 -1.136462 -0.378812 17 8 0 1.947447 2.223163 0.049985 18 8 0 1.947407 -2.223192 0.049946 19 8 0 2.155333 -0.000018 0.248587 20 1 0 0.145493 1.380149 -2.096785 21 1 0 0.145468 -1.380108 -2.096809 22 1 0 -0.518472 1.231310 2.283680 23 1 0 -0.518627 -1.231688 2.283525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342440 0.000000 3 C 2.425924 2.818679 0.000000 4 C 1.448538 2.425924 1.342440 0.000000 5 C 3.493280 3.355675 3.881115 3.762605 0.000000 6 C 3.762561 3.881110 3.355669 3.493249 1.349038 7 H 3.439070 3.920138 1.101512 2.133845 4.570043 8 H 2.133845 1.101512 3.920138 3.439070 3.756455 9 C 2.896994 2.546883 1.482179 2.487577 3.799122 10 H 3.685707 3.295567 2.121462 3.211841 3.509873 11 H 3.680802 3.294023 2.120029 3.206534 4.910120 12 C 2.487577 1.482179 2.546883 2.896994 3.518591 13 H 3.211870 2.121465 3.295607 3.685754 3.045633 14 H 3.206504 2.120025 3.293982 3.680754 4.589963 15 C 3.348774 3.595185 4.396881 3.808812 1.497146 16 C 3.808703 4.396804 3.595260 3.348760 2.303842 17 O 3.718642 3.913454 5.277198 4.502166 2.507265 18 O 4.502010 5.277105 3.913545 3.718585 3.504951 19 O 3.589259 4.251291 4.251405 3.589336 2.356246 20 H 3.885330 3.357004 4.364562 4.369668 1.090255 21 H 4.369618 4.364593 3.356939 3.885240 2.216382 22 H 1.100926 2.139001 3.393778 2.186271 3.981443 23 H 2.186271 3.393777 2.139001 1.100926 4.378899 6 7 8 9 10 6 C 0.000000 7 H 3.756460 0.000000 8 H 4.570031 5.021555 0.000000 9 C 3.518587 2.192107 3.528124 0.000000 10 H 3.045579 2.508248 4.197867 1.125845 0.000000 11 H 4.589942 2.505214 4.195192 1.125414 1.801976 12 C 3.799187 3.528123 2.192107 1.521904 2.168334 13 H 3.510039 4.197913 2.508226 2.168333 2.256478 14 H 4.910197 4.195145 2.505236 2.167569 2.887120 15 C 2.303842 5.119402 3.846242 4.679589 4.655603 16 C 1.497146 3.846384 5.119282 4.294158 4.067748 17 O 3.504951 6.093616 3.847461 5.519573 5.627037 18 O 2.507265 3.847651 6.093476 4.868217 4.651002 19 O 2.356246 4.740018 4.739829 4.932977 4.914603 20 H 2.216382 5.138580 3.541861 3.910358 3.579549 21 H 1.090255 3.541771 5.138626 3.330245 2.566236 22 H 4.378822 4.312942 2.496676 3.996505 4.759836 23 H 3.981407 2.496676 4.312942 3.496227 4.135033 11 12 13 14 15 11 H 0.000000 12 C 2.167568 0.000000 13 H 2.887075 1.125845 0.000000 14 H 2.254936 1.125414 1.801976 0.000000 15 C 5.795429 4.294105 4.067713 5.334939 0.000000 16 C 5.334998 4.679624 4.655723 5.795456 2.272909 17 O 6.600608 4.868118 4.650885 5.791491 1.217010 18 O 5.791606 5.519625 5.627185 6.600647 3.404008 19 O 6.016523 4.932951 4.914626 6.016478 1.409425 20 H 4.948207 3.330241 2.566252 4.273334 2.268292 21 H 4.273303 3.910477 3.579799 4.948349 3.379196 22 H 4.753230 3.496227 4.135058 4.127822 3.407764 23 H 4.127847 3.996504 4.759892 4.753172 4.148705 16 17 18 19 20 16 C 0.000000 17 O 3.404008 0.000000 18 O 1.217010 4.446355 0.000000 19 O 1.409425 2.241694 2.241694 0.000000 20 H 3.379196 2.926829 4.565021 3.383059 0.000000 21 H 2.268292 4.565021 2.926830 3.383059 2.760257 22 H 4.148520 3.471875 4.796218 3.578687 4.432998 23 H 3.407752 4.796479 3.471783 3.578833 5.142942 21 22 23 21 H 0.000000 22 H 5.142859 0.000000 23 H 4.432874 2.462997 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501669 0.6762010 0.5579298 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.3997939982 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.898099401700E-01 A.U. after 11 cycles Convg = 0.5010D-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 -0.001139523 0.000001045 0.000746151 2 6 -0.000893057 -0.000004292 0.000553698 3 6 -0.000893045 0.000004292 0.000553686 4 6 -0.001139541 -0.000001047 0.000746160 5 6 0.001247357 0.000004079 -0.000876130 6 6 0.001247362 -0.000004078 -0.000876135 7 1 -0.000078639 0.000000520 0.000049026 8 1 -0.000078638 -0.000000520 0.000049026 9 6 -0.000510408 -0.000003305 0.000254789 10 1 -0.000013274 0.000001588 0.000037759 11 1 -0.000041306 0.000000944 -0.000013283 12 6 -0.000510519 0.000003303 0.000254862 13 1 -0.000013301 -0.000001579 0.000037755 14 1 -0.000041326 -0.000000950 -0.000013258 15 6 0.000647732 -0.000003084 -0.000388933 16 6 0.000647734 0.000003083 -0.000388936 17 8 0.000570868 -0.000008167 -0.000288832 18 8 0.000570863 0.000008169 -0.000288834 19 8 0.000376169 0.000000001 -0.000112237 20 1 0.000139758 -0.000004063 -0.000094432 21 1 0.000139758 0.000004063 -0.000094432 22 1 -0.000117509 -0.000001140 0.000076264 23 1 -0.000117515 0.000001141 0.000076267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247362 RMS 0.000441536 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.83432 # 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 -1.135429 0.724159 1.524176 2 6 0 -1.848425 1.409329 0.616297 3 6 0 -1.848575 -1.409330 0.616098 4 6 0 -1.135513 -0.724364 1.524079 5 6 0 0.702813 0.674513 -1.477958 6 6 0 0.702801 -0.674492 -1.477970 7 1 0 -1.859126 -2.510753 0.608429 8 1 0 -1.858847 2.510754 0.608775 9 6 0 -2.676287 -0.760830 -0.428482 10 1 0 -2.322817 -1.128011 -1.432358 11 1 0 -3.733912 -1.127342 -0.311683 12 6 0 -2.676237 0.761064 -0.428349 13 1 0 -2.322807 1.128396 -1.432183 14 1 0 -3.733832 1.127626 -0.311420 15 6 0 1.613166 1.136438 -0.382795 16 6 0 1.613146 -1.136453 -0.382815 17 8 0 1.951964 2.223152 0.047718 18 8 0 1.951925 -2.223181 0.047679 19 8 0 2.158380 -0.000018 0.247796 20 1 0 0.162027 1.380141 -2.109063 21 1 0 0.162003 -1.380100 -2.109088 22 1 0 -0.532917 1.231282 2.293462 23 1 0 -0.533073 -1.231661 2.293308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342411 0.000000 3 C 2.425893 2.818659 0.000000 4 C 1.448522 2.425893 1.342411 0.000000 5 C 3.520569 3.381519 3.903467 3.787945 0.000000 6 C 3.787901 3.903462 3.381513 3.520538 1.349005 7 H 3.439038 3.920105 1.101500 2.133827 4.589386 8 H 2.133827 1.101500 3.920105 3.439038 3.779992 9 C 2.896948 2.546862 1.482163 2.487531 3.818366 10 H 3.685310 3.295471 2.121371 3.211408 3.522160 11 H 3.681107 3.294072 2.120092 3.206882 4.928632 12 C 2.487531 1.482163 2.546862 2.896948 3.539371 13 H 3.211438 2.121375 3.295513 3.685359 3.059817 14 H 3.206851 2.120088 3.294029 3.681057 4.609766 15 C 3.370650 3.613207 4.411618 3.828053 1.497164 16 C 3.827943 4.411542 3.613281 3.370636 2.303831 17 O 3.736162 3.927919 5.287919 4.516637 2.507259 18 O 4.516481 5.287827 3.928009 3.736106 3.504922 19 O 3.605933 4.263395 4.263508 3.606010 2.356246 20 H 3.913328 3.386791 4.387503 4.394574 1.090255 21 H 4.394524 4.387534 3.386727 3.913239 2.216356 22 H 1.100907 2.138959 3.393721 2.186235 4.007572 23 H 2.186235 3.393721 2.138959 1.100907 4.402653 6 7 8 9 10 6 C 0.000000 7 H 3.779998 0.000000 8 H 4.589373 5.021507 0.000000 9 C 3.539366 2.192070 3.528084 0.000000 10 H 3.059759 2.508345 4.197869 1.125846 0.000000 11 H 4.609742 2.505046 4.195099 1.125409 1.801972 12 C 3.818432 3.528083 2.192070 1.521894 2.168304 13 H 3.522330 4.197917 2.508323 2.168303 2.256407 14 H 4.928710 4.195051 2.505069 2.167573 2.887103 15 C 2.303831 5.132381 3.863526 4.690535 4.660609 16 C 1.497164 3.863669 5.132261 4.306090 4.073502 17 O 3.504922 6.103169 3.862614 5.527352 5.629802 18 O 2.507259 3.862803 6.103028 4.877042 4.654388 19 O 2.356246 4.751231 4.751042 4.940667 4.916952 20 H 2.216356 5.158380 3.570556 3.932446 3.594887 21 H 1.090255 3.570467 5.158426 3.356161 2.587633 22 H 4.402576 4.312887 2.496660 3.996439 4.759385 23 H 4.007537 2.496660 4.312887 3.496168 4.134551 11 12 13 14 15 11 H 0.000000 12 C 2.167571 0.000000 13 H 2.887056 1.125845 0.000000 14 H 2.254968 1.125409 1.801972 0.000000 15 C 5.806979 4.306038 4.073470 5.347481 0.000000 16 C 5.347539 4.690570 4.660733 5.807006 2.272891 17 O 6.609400 4.876945 4.654274 5.801503 1.216994 18 O 5.801616 5.527405 5.629955 6.609439 3.403983 19 O 6.025196 4.940642 4.916979 6.025152 1.409409 20 H 4.969547 3.356159 2.587652 4.298023 2.268303 21 H 4.297989 3.932566 3.595140 4.969691 3.379190 22 H 4.753552 3.496168 4.134577 4.128197 3.431766 23 H 4.128224 3.996439 4.759443 4.753493 4.168424 16 17 18 19 20 16 C 0.000000 17 O 3.403983 0.000000 18 O 1.216994 4.446333 0.000000 19 O 1.409410 2.241679 2.241679 0.000000 20 H 3.379190 2.926815 4.564997 3.383054 0.000000 21 H 2.268303 4.564997 2.926816 3.383054 2.760241 22 H 4.168239 3.493109 4.811580 3.597767 4.459522 23 H 3.431756 4.811841 3.493018 3.597913 5.165805 21 22 23 21 H 0.000000 22 H 5.165722 0.000000 23 H 4.459400 2.462943 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1476046 0.6711247 0.5550719 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8566952658 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.900875674344E-01 A.U. after 11 cycles Convg = 0.4772D-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 -0.001096915 0.000001509 0.000715746 2 6 -0.000846302 -0.000004822 0.000522182 3 6 -0.000846297 0.000004821 0.000522178 4 6 -0.001096937 -0.000001512 0.000715760 5 6 0.001178201 0.000003920 -0.000819097 6 6 0.001178200 -0.000003917 -0.000819097 7 1 -0.000073810 0.000000492 0.000045629 8 1 -0.000073808 -0.000000492 0.000045628 9 6 -0.000482186 -0.000003245 0.000239357 10 1 -0.000012905 0.000001428 0.000035773 11 1 -0.000038744 0.000001002 -0.000012495 12 6 -0.000482301 0.000003240 0.000239432 13 1 -0.000012934 -0.000001418 0.000035768 14 1 -0.000038765 -0.000001009 -0.000012468 15 6 0.000617384 -0.000003207 -0.000369496 16 6 0.000617381 0.000003208 -0.000369496 17 8 0.000555463 -0.000007075 -0.000285654 18 8 0.000555462 0.000007077 -0.000285660 19 8 0.000363197 -0.000000001 -0.000114474 20 1 0.000131910 -0.000003890 -0.000087868 21 1 0.000131910 0.000003890 -0.000087868 22 1 -0.000113597 -0.000001157 0.000073108 23 1 -0.000113605 0.000001158 0.000073111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178201 RMS 0.000420071 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.09315 # 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 -1.147454 0.724151 1.532027 2 6 0 -1.857645 1.409318 0.621990 3 6 0 -1.857796 -1.409319 0.621792 4 6 0 -1.147539 -0.724356 1.531931 5 6 0 0.715566 0.674498 -1.486909 6 6 0 0.715554 -0.674477 -1.486921 7 1 0 -1.868646 -2.510729 0.614315 8 1 0 -1.868367 2.510730 0.614661 9 6 0 -2.681555 -0.760825 -0.425890 10 1 0 -2.324198 -1.127986 -1.428392 11 1 0 -3.739621 -1.127349 -0.313209 12 6 0 -2.681507 0.761060 -0.425757 13 1 0 -2.324192 1.128372 -1.428217 14 1 0 -3.739542 1.127632 -0.312943 15 6 0 1.619949 1.136429 -0.386793 16 6 0 1.619928 -1.136444 -0.386813 17 8 0 1.956587 2.223145 0.045363 18 8 0 1.956548 -2.223174 0.045324 19 8 0 2.161479 -0.000018 0.246945 20 1 0 0.178435 1.380140 -2.121112 21 1 0 0.178410 -1.380099 -2.121137 22 1 0 -0.547566 1.231258 2.303347 23 1 0 -0.547723 -1.231637 2.303193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342384 0.000000 3 C 2.425863 2.818637 0.000000 4 C 1.448507 2.425863 1.342384 0.000000 5 C 3.547857 3.407174 3.925698 3.813312 0.000000 6 C 3.813267 3.925693 3.407168 3.547826 1.348975 7 H 3.439006 3.920070 1.101489 2.133809 4.608575 8 H 2.133810 1.101489 3.920070 3.439006 3.803295 9 C 2.896906 2.546842 1.482148 2.487489 3.837492 10 H 3.685000 3.295399 2.121304 3.211068 3.534478 11 H 3.681342 3.294102 2.120141 3.207154 4.947010 12 C 2.487489 1.482147 2.546841 2.896905 3.560006 13 H 3.211099 2.121308 3.295442 3.685050 3.074016 14 H 3.207122 2.120137 3.294058 3.681291 4.629418 15 C 3.392693 3.631222 4.426374 3.847468 1.497179 16 C 3.847359 4.426298 3.631296 3.392679 2.303821 17 O 3.753962 3.942485 5.298735 4.531363 2.507250 18 O 4.531207 5.298642 3.942574 3.753906 3.504893 19 O 3.622830 4.275541 4.275654 3.622907 2.356244 20 H 3.941286 3.416297 4.410311 4.419484 1.090254 21 H 4.419433 4.410342 3.416233 3.941198 2.216336 22 H 1.100889 2.138919 3.393668 2.186202 4.033798 23 H 2.186202 3.393668 2.138919 1.100889 4.426525 6 7 8 9 10 6 C 0.000000 7 H 3.803302 0.000000 8 H 4.608562 5.021459 0.000000 9 C 3.559999 2.192034 3.528044 0.000000 10 H 3.073953 2.508417 4.197869 1.125842 0.000000 11 H 4.629392 2.504913 4.195015 1.125406 1.801958 12 C 3.837559 3.528044 2.192034 1.521885 2.168281 13 H 3.534652 4.197918 2.508394 2.168279 2.256358 14 H 4.947090 4.194965 2.504936 2.167571 2.887081 15 C 2.303821 5.145316 3.880717 4.701493 4.665705 16 C 1.497179 3.880859 5.145196 4.318030 4.079350 17 O 3.504893 6.112748 3.877768 5.535208 5.632687 18 O 2.507250 3.877956 6.112607 4.885950 4.657903 19 O 2.356244 4.762409 4.762219 4.948385 4.919387 20 H 2.216336 5.178027 3.598901 3.954371 3.610226 21 H 1.090254 3.598814 5.178073 3.381828 2.608928 22 H 4.426447 4.312836 2.496643 3.996379 4.759027 23 H 4.033765 2.496643 4.312836 3.496112 4.134167 11 12 13 14 15 11 H 0.000000 12 C 2.167569 0.000000 13 H 2.887033 1.125842 0.000000 14 H 2.254981 1.125407 1.801958 0.000000 15 C 5.818513 4.317979 4.079323 5.360007 0.000000 16 C 5.360062 4.701530 4.665834 5.818541 2.272873 17 O 6.618245 4.885854 4.657793 5.811577 1.216979 18 O 5.811687 5.535261 5.632843 6.618285 3.403962 19 O 6.033873 4.948362 4.919419 6.033831 1.409394 20 H 4.990709 3.381828 2.608952 4.322474 2.268307 21 H 4.322436 3.954491 3.610482 4.990855 3.379185 22 H 4.753799 3.496112 4.134194 4.128489 3.456005 23 H 4.128517 3.996378 4.759087 4.753738 4.188384 16 17 18 19 20 16 C 0.000000 17 O 3.403962 0.000000 18 O 1.216978 4.446319 0.000000 19 O 1.409394 2.241667 2.241667 0.000000 20 H 3.379185 2.926790 4.564975 3.383045 0.000000 21 H 2.268308 4.564975 2.926790 3.383045 2.760239 22 H 4.188199 3.514700 4.827251 3.617147 4.486099 23 H 3.455996 4.827513 3.514611 3.617294 5.188753 21 22 23 21 H 0.000000 22 H 5.188669 0.000000 23 H 4.485979 2.462895 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1450973 0.6660831 0.5522042 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3167758789 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.903513140711E-01 A.U. after 11 cycles Convg = 0.4737D-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 -0.001053067 0.000001923 0.000683753 2 6 -0.000801923 -0.000005249 0.000491967 3 6 -0.000801925 0.000005248 0.000491967 4 6 -0.001053096 -0.000001925 0.000683772 5 6 0.001111491 0.000003753 -0.000764469 6 6 0.001111494 -0.000003751 -0.000764473 7 1 -0.000069352 0.000000474 0.000042492 8 1 -0.000069349 -0.000000474 0.000042490 9 6 -0.000456318 -0.000003185 0.000225073 10 1 -0.000012621 0.000001292 0.000033900 11 1 -0.000036389 0.000001043 -0.000011700 12 6 -0.000456439 0.000003178 0.000225152 13 1 -0.000012653 -0.000001281 0.000033894 14 1 -0.000036411 -0.000001051 -0.000011670 15 6 0.000588075 -0.000003293 -0.000350358 16 6 0.000588074 0.000003293 -0.000350366 17 8 0.000539713 -0.000006143 -0.000280790 18 8 0.000539710 0.000006144 -0.000280794 19 8 0.000351237 0.000000002 -0.000116116 20 1 0.000124311 -0.000003723 -0.000081610 21 1 0.000124311 0.000003724 -0.000081610 22 1 -0.000109432 -0.000001170 0.000069746 23 1 -0.000109440 0.000001171 0.000069750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111494 RMS 0.000399130 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.35198 # 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 -1.159602 0.724143 1.539924 2 6 0 -1.866858 1.409306 0.627637 3 6 0 -1.867009 -1.409307 0.627438 4 6 0 -1.159687 -0.724349 1.539828 5 6 0 0.728238 0.674484 -1.495710 6 6 0 0.728226 -0.674464 -1.495722 7 1 0 -1.878081 -2.510705 0.620091 8 1 0 -1.877802 2.510706 0.620436 9 6 0 -2.686817 -0.760820 -0.423323 10 1 0 -2.325637 -1.127971 -1.424450 11 1 0 -3.745306 -1.127348 -0.314714 12 6 0 -2.686770 0.761055 -0.423188 13 1 0 -2.325636 1.128358 -1.424275 14 1 0 -3.745230 1.127629 -0.314443 15 6 0 1.626757 1.136421 -0.390785 16 6 0 1.626737 -1.136436 -0.390805 17 8 0 1.961317 2.223142 0.042929 18 8 0 1.961278 -2.223170 0.042890 19 8 0 2.164640 -0.000018 0.246034 20 1 0 0.194714 1.380144 -2.132930 21 1 0 0.194690 -1.380103 -2.132954 22 1 0 -0.562390 1.231237 2.313302 23 1 0 -0.562549 -1.231615 2.313148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342359 0.000000 3 C 2.425833 2.818613 0.000000 4 C 1.448492 2.425833 1.342359 0.000000 5 C 3.575119 3.432650 3.947816 3.838683 0.000000 6 C 3.838638 3.947811 3.432644 3.575090 1.348948 7 H 3.438975 3.920034 1.101478 2.133793 4.627628 8 H 2.133793 1.101478 3.920034 3.438975 3.826386 9 C 2.896867 2.546821 1.482133 2.487451 3.856516 10 H 3.684763 3.295347 2.121258 3.210809 3.546840 11 H 3.681517 3.294117 2.120178 3.207360 4.965274 12 C 2.487451 1.482133 2.546821 2.896867 3.580514 13 H 3.210841 2.121261 3.295392 3.684815 3.088243 14 H 3.207327 2.120174 3.294071 3.681464 4.648940 15 C 3.414880 3.649246 4.441161 3.867041 1.497191 16 C 3.866931 4.441085 3.649320 3.414867 2.303812 17 O 3.772019 3.957163 5.309653 4.546325 2.507237 18 O 4.546169 5.309561 3.957253 3.771964 3.504865 19 O 3.639938 4.287749 4.287862 3.640015 2.356242 20 H 3.969177 3.445527 4.432987 4.444372 1.090253 21 H 4.444321 4.433017 3.445464 3.969090 2.216321 22 H 1.100872 2.138881 3.393617 2.186170 4.060082 23 H 2.186170 3.393617 2.138881 1.100872 4.450477 6 7 8 9 10 6 C 0.000000 7 H 3.826393 0.000000 8 H 4.627614 5.021410 0.000000 9 C 3.580505 2.191999 3.528005 0.000000 10 H 3.088175 2.508467 4.197866 1.125836 0.000000 11 H 4.648911 2.504808 4.194939 1.125406 1.801937 12 C 3.856584 3.528005 2.191999 1.521875 2.168262 13 H 3.547019 4.197918 2.508443 2.168260 2.256329 14 H 4.965357 4.194886 2.504833 2.167564 2.887056 15 C 2.303812 5.158225 3.897841 4.712484 4.670905 16 C 1.497192 3.897984 5.158105 4.329999 4.085309 17 O 3.504865 6.122369 3.892948 5.543156 5.635702 18 O 2.507237 3.893137 6.122228 4.894957 4.661565 19 O 2.356242 4.773580 4.773390 4.956157 4.921929 20 H 2.216321 5.197529 3.626916 3.976142 3.625569 21 H 1.090253 3.626830 5.197574 3.407262 2.630132 22 H 4.450399 4.312787 2.496626 3.996322 4.758749 23 H 4.060051 2.496626 4.312787 3.496060 4.133868 11 12 13 14 15 11 H 0.000000 12 C 2.167563 0.000000 13 H 2.887005 1.125835 0.000000 14 H 2.254977 1.125406 1.801937 0.000000 15 C 5.830052 4.329950 4.085288 5.372537 0.000000 16 C 5.372590 4.712522 4.671039 5.830082 2.272857 17 O 6.627159 4.894863 4.661460 5.821731 1.216964 18 O 5.821839 5.543210 5.635862 6.627200 3.403943 19 O 6.042580 4.956135 4.921965 6.042540 1.409379 20 H 5.011705 3.407263 2.630162 4.346702 2.268307 21 H 4.346660 3.976263 3.625830 5.011853 3.379181 22 H 4.753982 3.496060 4.133896 4.128710 3.480437 23 H 4.128738 3.996322 4.758811 4.753918 4.208552 16 17 18 19 20 16 C 0.000000 17 O 3.403944 0.000000 18 O 1.216964 4.446312 0.000000 19 O 1.409379 2.241658 2.241658 0.000000 20 H 3.379181 2.926755 4.564955 3.383034 0.000000 21 H 2.268307 4.564955 2.926755 3.383034 2.760247 22 H 4.208366 3.536604 4.843201 3.636796 4.512688 23 H 3.480430 4.843464 3.536517 3.636943 5.211751 21 22 23 21 H 0.000000 22 H 5.211666 0.000000 23 H 4.512570 2.462852 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1426488 0.6610744 0.5493251 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.7799395499 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.906015363843E-01 A.U. after 11 cycles Convg = 0.5040D-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 -0.001008310 0.000002286 0.000650590 2 6 -0.000759723 -0.000005585 0.000462963 3 6 -0.000759732 0.000005584 0.000462968 4 6 -0.001008345 -0.000002289 0.000650613 5 6 0.001047289 0.000003585 -0.000712279 6 6 0.001047283 -0.000003580 -0.000712277 7 1 -0.000065218 0.000000462 0.000039582 8 1 -0.000065214 -0.000000462 0.000039579 9 6 -0.000432652 -0.000003126 0.000211877 10 1 -0.000012430 0.000001177 0.000032125 11 1 -0.000034233 0.000001070 -0.000010883 12 6 -0.000432781 0.000003117 0.000211962 13 1 -0.000012463 -0.000001165 0.000032119 14 1 -0.000034256 -0.000001079 -0.000010851 15 6 0.000559793 -0.000003342 -0.000331589 16 6 0.000559793 0.000003345 -0.000331590 17 8 0.000523616 -0.000005350 -0.000274441 18 8 0.000523614 0.000005352 -0.000274451 19 8 0.000340148 -0.000000002 -0.000117169 20 1 0.000116976 -0.000003563 -0.000075659 21 1 0.000116975 0.000003563 -0.000075658 22 1 -0.000105060 -0.000001177 0.000066232 23 1 -0.000105070 0.000001178 0.000066237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047289 RMS 0.000378732 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.61081 # 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 -1.171859 0.724136 1.547845 2 6 0 -1.876073 1.409293 0.633237 3 6 0 -1.876224 -1.409294 0.633038 4 6 0 -1.171944 -0.724341 1.547749 5 6 0 0.740831 0.674472 -1.504361 6 6 0 0.740819 -0.674451 -1.504373 7 1 0 -1.887452 -2.510680 0.625768 8 1 0 -1.887172 2.510681 0.626113 9 6 0 -2.692089 -0.760816 -0.420772 10 1 0 -2.327151 -1.127964 -1.420527 11 1 0 -3.750986 -1.127339 -0.316188 12 6 0 -2.692044 0.761050 -0.420637 13 1 0 -2.327155 1.128353 -1.420351 14 1 0 -3.750912 1.127619 -0.315912 15 6 0 1.633596 1.136413 -0.394768 16 6 0 1.633576 -1.136428 -0.394788 17 8 0 1.966157 2.223141 0.040424 18 8 0 1.966117 -2.223169 0.040386 19 8 0 2.167873 -0.000018 0.245061 20 1 0 0.210865 1.380153 -2.144516 21 1 0 0.210840 -1.380112 -2.144540 22 1 0 -0.577363 1.231218 2.323295 23 1 0 -0.577523 -1.231596 2.323143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342336 0.000000 3 C 2.425804 2.818588 0.000000 4 C 1.448477 2.425804 1.342336 0.000000 5 C 3.602334 3.457958 3.969828 3.864035 0.000000 6 C 3.863990 3.969823 3.457953 3.602305 1.348923 7 H 3.438944 3.919997 1.101467 2.133778 4.646560 8 H 2.133778 1.101467 3.919997 3.438944 3.849284 9 C 2.896832 2.546800 1.482119 2.487418 3.875456 10 H 3.684590 3.295313 2.121229 3.210619 3.559258 11 H 3.681641 3.294118 2.120204 3.207511 4.983443 12 C 2.487417 1.482119 2.546800 2.896832 3.600915 13 H 3.210652 2.121233 3.295361 3.684645 3.102516 14 H 3.207476 2.120200 3.294070 3.681585 4.668353 15 C 3.437193 3.667293 4.455990 3.886752 1.497203 16 C 3.886642 4.455914 3.667366 3.437181 2.303802 17 O 3.790313 3.971964 5.320683 4.561508 2.507222 18 O 4.561352 5.320590 3.972054 3.790258 3.504839 19 O 3.657246 4.300039 4.300152 3.657324 2.356239 20 H 3.996975 3.474488 4.455532 4.469214 1.090252 21 H 4.469164 4.455562 3.474425 3.996890 2.216311 22 H 1.100855 2.138844 3.393569 2.186141 4.086387 23 H 2.186141 3.393569 2.138844 1.100855 4.474477 6 7 8 9 10 6 C 0.000000 7 H 3.849292 0.000000 8 H 4.646545 5.021361 0.000000 9 C 3.600904 2.191965 3.527967 0.000000 10 H 3.102441 2.508498 4.197863 1.125827 0.000000 11 H 4.668320 2.504730 4.194869 1.125407 1.801908 12 C 3.875526 3.527967 2.191965 1.521866 2.168248 13 H 3.559442 4.197916 2.508472 2.168247 2.256316 14 H 4.983528 4.194814 2.504755 2.167554 2.887027 15 C 2.303802 5.171128 3.914923 4.723527 4.676227 16 C 1.497203 3.915066 5.171007 4.342020 4.091401 17 O 3.504839 6.132046 3.908178 5.551212 5.638862 18 O 2.507222 3.908367 6.131905 4.904083 4.665392 19 O 2.356239 4.784770 4.784580 4.964008 4.924600 20 H 2.216311 5.216895 3.654618 3.997772 3.640925 21 H 1.090252 3.654534 5.216938 3.432477 2.651258 22 H 4.474397 4.312741 2.496608 3.996270 4.758539 23 H 4.086358 2.496608 4.312741 3.496012 4.133642 11 12 13 14 15 11 H 0.000000 12 C 2.167552 0.000000 13 H 2.886974 1.125826 0.000000 14 H 2.254959 1.125407 1.801908 0.000000 15 C 5.841616 4.341973 4.091386 5.385093 0.000000 16 C 5.385143 4.723567 4.676366 5.841648 2.272841 17 O 6.636160 4.903990 4.665292 5.831983 1.216950 18 O 5.832089 5.551268 5.639028 6.636200 3.403928 19 O 6.051343 4.963988 4.924642 6.051304 1.409365 20 H 5.032550 3.432481 2.651294 4.370726 2.268301 21 H 4.370679 3.997894 3.641190 5.032701 3.379177 22 H 4.754109 3.496012 4.133672 4.128869 3.505025 23 H 4.128899 3.996269 4.758605 4.754042 4.228896 16 17 18 19 20 16 C 0.000000 17 O 3.403928 0.000000 18 O 1.216950 4.446311 0.000000 19 O 1.409365 2.241651 2.241651 0.000000 20 H 3.379177 2.926712 4.564936 3.383021 0.000000 21 H 2.268302 4.564936 2.926712 3.383021 2.760265 22 H 4.228709 3.558778 4.859399 3.656682 4.539253 23 H 3.505020 4.859663 3.558694 3.656830 5.234765 21 22 23 21 H 0.000000 22 H 5.234679 0.000000 23 H 4.539137 2.462815 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1402624 0.6560970 0.5464332 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2460773108 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.908386051255E-01 A.U. after 11 cycles Convg = 0.5090D-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 -0.000962960 0.000002594 0.000616645 2 6 -0.000719541 -0.000005833 0.000435108 3 6 -0.000719557 0.000005831 0.000435119 4 6 -0.000963000 -0.000002595 0.000616672 5 6 0.000985634 0.000003414 -0.000662540 6 6 0.000985635 -0.000003410 -0.000662543 7 1 -0.000061370 0.000000453 0.000036869 8 1 -0.000061365 -0.000000453 0.000036866 9 6 -0.000411050 -0.000003062 0.000199714 10 1 -0.000012331 0.000001077 0.000030437 11 1 -0.000032268 0.000001084 -0.000010039 12 6 -0.000411187 0.000003051 0.000199804 13 1 -0.000012367 -0.000001064 0.000030430 14 1 -0.000032293 -0.000001094 -0.000010004 15 6 0.000532525 -0.000003366 -0.000313222 16 6 0.000532522 0.000003367 -0.000313230 17 8 0.000507197 -0.000004679 -0.000266822 18 8 0.000507194 0.000004680 -0.000266828 19 8 0.000329807 0.000000002 -0.000117641 20 1 0.000109918 -0.000003408 -0.000070015 21 1 0.000109917 0.000003408 -0.000070015 22 1 -0.000100525 -0.000001177 0.000062616 23 1 -0.000100536 0.000001179 0.000062621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985635 RMS 0.000358901 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.86965 # 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 -1.184210 0.724129 1.555771 2 6 0 -1.885299 1.409280 0.638791 3 6 0 -1.885450 -1.409281 0.638593 4 6 0 -1.184297 -0.724334 1.555676 5 6 0 0.753350 0.674461 -1.512863 6 6 0 0.753338 -0.674440 -1.512875 7 1 0 -1.896777 -2.510656 0.631354 8 1 0 -1.896496 2.510657 0.631698 9 6 0 -2.697390 -0.760811 -0.418233 10 1 0 -2.328760 -1.127964 -1.416617 11 1 0 -3.756678 -1.127325 -0.317619 12 6 0 -2.697347 0.761046 -0.418096 13 1 0 -2.328770 1.128355 -1.416441 14 1 0 -3.756607 1.127603 -0.317338 15 6 0 1.640471 1.136406 -0.398741 16 6 0 1.640450 -1.136421 -0.398761 17 8 0 1.971106 2.223143 0.037856 18 8 0 1.971066 -2.223171 0.037817 19 8 0 2.171187 -0.000018 0.244028 20 1 0 0.226886 1.380166 -2.155872 21 1 0 0.226861 -1.380125 -2.155896 22 1 0 -0.592457 1.231202 2.333298 23 1 0 -0.592618 -1.231580 2.333147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342315 0.000000 3 C 2.425776 2.818561 0.000000 4 C 1.448463 2.425776 1.342315 0.000000 5 C 3.629479 3.483108 3.991742 3.889348 0.000000 6 C 3.889302 3.991736 3.483103 3.629451 1.348901 7 H 3.438914 3.919960 1.101457 2.133763 4.665384 8 H 2.133763 1.101457 3.919960 3.438914 3.872007 9 C 2.896800 2.546780 1.482107 2.487387 3.894332 10 H 3.684471 3.295295 2.121214 3.210488 3.571750 11 H 3.681720 3.294108 2.120221 3.207613 5.001539 12 C 2.487387 1.482107 2.546780 2.896799 3.621232 13 H 3.210524 2.121218 3.295345 3.684529 3.116854 14 H 3.207577 2.120217 3.294057 3.681661 4.687678 15 C 3.459611 3.685374 4.470872 3.906585 1.497212 16 C 3.906475 4.470796 3.685448 3.459600 2.303793 17 O 3.808823 3.986898 5.331830 4.576894 2.507205 18 O 4.576738 5.331737 3.986987 3.808769 3.504813 19 O 3.674745 4.312428 4.312540 3.674823 2.356236 20 H 4.024658 3.503186 4.477947 4.493989 1.090250 21 H 4.493938 4.477977 3.503124 4.024574 2.216304 22 H 1.100838 2.138809 3.393524 2.186113 4.112676 23 H 2.186113 3.393524 2.138809 1.100838 4.498489 6 7 8 9 10 6 C 0.000000 7 H 3.872017 0.000000 8 H 4.665368 5.021313 0.000000 9 C 3.621218 2.191933 3.527930 0.000000 10 H 3.116773 2.508512 4.197858 1.125815 0.000000 11 H 4.687641 2.504673 4.194806 1.125410 1.801873 12 C 3.894404 3.527930 2.191933 1.521857 2.168238 13 H 3.571941 4.197914 2.508485 2.168237 2.256319 14 H 5.001626 4.194748 2.504700 2.167540 2.886995 15 C 2.303793 5.184041 3.931985 4.734643 4.681691 16 C 1.497212 3.932129 5.183919 4.354115 4.097649 17 O 3.504813 6.141792 3.923475 5.559393 5.642185 18 O 2.507205 3.923665 6.141650 4.913345 4.669407 19 O 2.356236 4.796004 4.795813 4.971965 4.927425 20 H 2.216304 5.236131 3.682025 4.019274 3.656301 21 H 1.090250 3.681943 5.236173 3.457494 2.672324 22 H 4.498408 4.312698 2.496591 3.996221 4.758389 23 H 4.112649 2.496591 4.312698 3.495966 4.133479 11 12 13 14 15 11 H 0.000000 12 C 2.167538 0.000000 13 H 2.886940 1.125815 0.000000 14 H 2.254928 1.125410 1.801873 0.000000 15 C 5.853228 4.354071 4.097640 5.397698 0.000000 16 C 5.397746 4.734685 4.681837 5.853261 2.272827 17 O 6.645262 4.913255 4.669313 5.842351 1.216936 18 O 5.842454 5.559450 5.642357 6.645304 3.403915 19 O 6.060186 4.971946 4.927474 6.060148 1.409351 20 H 5.053263 3.457501 2.672367 4.394566 2.268292 21 H 4.394514 4.019397 3.656571 5.053416 3.379174 22 H 4.754188 3.495966 4.133510 4.128977 3.529729 23 H 4.129008 3.996220 4.758459 4.754118 4.249382 16 17 18 19 20 16 C 0.000000 17 O 3.403915 0.000000 18 O 1.216936 4.446314 0.000000 19 O 1.409351 2.241647 2.241647 0.000000 20 H 3.379174 2.926663 4.564918 3.383006 0.000000 21 H 2.268293 4.564918 2.926663 3.383006 2.760291 22 H 4.249194 3.581180 4.875815 3.676775 4.565759 23 H 3.529726 4.876079 3.581099 3.676925 5.257765 21 22 23 21 H 0.000000 22 H 5.257677 0.000000 23 H 4.565645 2.462782 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1379411 0.6511491 0.5435273 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.7150708013 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.910629082040E-01 A.U. after 11 cycles Convg = 0.5054D-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 -0.000917308 0.000002848 0.000582268 2 6 -0.000681250 -0.000006000 0.000408358 3 6 -0.000681272 0.000005999 0.000408372 4 6 -0.000917354 -0.000002849 0.000582300 5 6 0.000926594 0.000003246 -0.000615278 6 6 0.000926586 -0.000003241 -0.000615274 7 1 -0.000057780 0.000000446 0.000034336 8 1 -0.000057774 -0.000000446 0.000034332 9 6 -0.000391370 -0.000002990 0.000188523 10 1 -0.000012326 0.000000990 0.000028825 11 1 -0.000030487 0.000001086 -0.000009162 12 6 -0.000391518 0.000002977 0.000188619 13 1 -0.000012365 -0.000000975 0.000028816 14 1 -0.000030515 -0.000001097 -0.000009124 15 6 0.000506259 -0.000003351 -0.000295328 16 6 0.000506252 0.000003353 -0.000295327 17 8 0.000490497 -0.000004123 -0.000258115 18 8 0.000490495 0.000004123 -0.000258127 19 8 0.000320092 0.000000000 -0.000117546 20 1 0.000103149 -0.000003259 -0.000064680 21 1 0.000103147 0.000003260 -0.000064680 22 1 -0.000095871 -0.000001171 0.000058943 23 1 -0.000095883 0.000001173 0.000058949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926594 RMS 0.000339664 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.12848 # 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 -1.196643 0.724122 1.563683 2 6 0 -1.894545 1.409267 0.644300 3 6 0 -1.894696 -1.409268 0.644102 4 6 0 -1.196730 -0.724327 1.563588 5 6 0 0.765797 0.674450 -1.521214 6 6 0 0.765785 -0.674430 -1.521226 7 1 0 -1.906073 -2.510632 0.636857 8 1 0 -1.905791 2.510633 0.637200 9 6 0 -2.702738 -0.760807 -0.415696 10 1 0 -2.330487 -1.127970 -1.412716 11 1 0 -3.762400 -1.127306 -0.318995 12 6 0 -2.702697 0.761041 -0.415558 13 1 0 -2.330505 1.128364 -1.412541 14 1 0 -3.762332 1.127581 -0.318707 15 6 0 1.647385 1.136399 -0.402700 16 6 0 1.647365 -1.136414 -0.402720 17 8 0 1.976167 2.223147 0.035232 18 8 0 1.976127 -2.223175 0.035193 19 8 0 2.174591 -0.000018 0.242935 20 1 0 0.242780 1.380182 -2.166998 21 1 0 0.242755 -1.380141 -2.167023 22 1 0 -0.607643 1.231188 2.343280 23 1 0 -0.607807 -1.231566 2.343130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342295 0.000000 3 C 2.425749 2.818535 0.000000 4 C 1.448449 2.425749 1.342295 0.000000 5 C 3.656533 3.508108 4.013565 3.914601 0.000000 6 C 3.914554 4.013558 3.508104 3.656506 1.348880 7 H 3.438885 3.919923 1.101447 2.133749 4.684112 8 H 2.133749 1.101447 3.919923 3.438885 3.894573 9 C 2.896770 2.546760 1.482094 2.487360 3.913166 10 H 3.684400 3.295289 2.121213 3.210409 3.584336 11 H 3.681762 3.294088 2.120230 3.207674 5.019584 12 C 2.487359 1.482094 2.546760 2.896770 3.641487 13 H 3.210446 2.121217 3.295342 3.684461 3.131283 14 H 3.207637 2.120226 3.294035 3.681700 4.706942 15 C 3.482116 3.703503 4.485817 3.926523 1.497221 16 C 3.926413 4.485740 3.703577 3.482105 2.303784 17 O 3.827527 4.001971 5.343102 4.592466 2.507186 18 O 4.592310 5.343009 4.002061 3.827474 3.504788 19 O 3.692421 4.324932 4.325045 3.692499 2.356232 20 H 4.052202 3.531628 4.500235 4.518675 1.090248 21 H 4.518623 4.500264 3.531567 4.052119 2.216300 22 H 1.100821 2.138776 3.393481 2.186088 4.138914 23 H 2.186088 3.393481 2.138775 1.100821 4.522482 6 7 8 9 10 6 C 0.000000 7 H 3.894584 0.000000 8 H 4.684095 5.021265 0.000000 9 C 3.641470 2.191901 3.527894 0.000000 10 H 3.131194 2.508512 4.197852 1.125801 0.000000 11 H 4.706901 2.504635 4.194747 1.125414 1.801833 12 C 3.913240 3.527894 2.191901 1.521849 2.168232 13 H 3.584535 4.197911 2.508483 2.168230 2.256334 14 H 5.019675 4.194686 2.504663 2.167523 2.886961 15 C 2.303784 5.196978 3.949047 4.745854 4.687321 16 C 1.497221 3.949191 5.196855 4.366308 4.104080 17 O 3.504788 6.151617 3.938859 5.567716 5.645690 18 O 2.507186 3.939049 6.151474 4.922763 4.673633 19 O 2.356232 4.807304 4.807112 4.980053 4.930434 20 H 2.216300 5.255245 3.709151 4.040664 3.671713 21 H 1.090248 3.709071 5.255286 3.482333 2.693351 22 H 4.522399 4.312657 2.496573 3.996175 4.758290 23 H 4.138889 2.496573 4.312657 3.495922 4.133370 11 12 13 14 15 11 H 0.000000 12 C 2.167521 0.000000 13 H 2.886903 1.125801 0.000000 14 H 2.254887 1.125414 1.801832 0.000000 15 C 5.864908 4.366266 4.104078 5.410376 0.000000 16 C 5.410420 4.745897 4.687474 5.864943 2.272813 17 O 6.654484 4.922675 4.673545 5.852855 1.216923 18 O 5.852954 5.567775 5.645868 6.654527 3.403904 19 O 6.069135 4.980036 4.930490 6.069099 1.409338 20 H 5.073862 3.482343 2.693402 4.418247 2.268281 21 H 4.418189 4.040789 3.671989 5.074018 3.379171 22 H 4.754228 3.495922 4.133402 4.129040 3.554510 23 H 4.129073 3.996174 4.758363 4.754154 4.269980 16 17 18 19 20 16 C 0.000000 17 O 3.403904 0.000000 18 O 1.216923 4.446322 0.000000 19 O 1.409338 2.241645 2.241645 0.000000 20 H 3.379171 2.926609 4.564901 3.382990 0.000000 21 H 2.268281 4.564901 2.926609 3.382990 2.760323 22 H 4.269791 3.603767 4.892418 3.697045 4.592170 23 H 3.554510 4.892683 3.603689 3.697197 5.280718 21 22 23 21 H 0.000000 22 H 5.280629 0.000000 23 H 4.592059 2.462753 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1356877 0.6462290 0.5406060 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.1867939156 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.912748523428E-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=3.88D+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=9.56D-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 -0.000871630 0.000003041 0.000547778 2 6 -0.000644749 -0.000006089 0.000382684 3 6 -0.000644778 0.000006088 0.000382702 4 6 -0.000871683 -0.000003042 0.000547816 5 6 0.000870197 0.000003083 -0.000570486 6 6 0.000870196 -0.000003076 -0.000570489 7 1 -0.000054422 0.000000439 0.000031964 8 1 -0.000054412 -0.000000438 0.000031958 9 6 -0.000373486 -0.000002909 0.000178246 10 1 -0.000012407 0.000000914 0.000027278 11 1 -0.000028884 0.000001075 -0.000008252 12 6 -0.000373647 0.000002894 0.000178351 13 1 -0.000012450 -0.000000897 0.000027268 14 1 -0.000028915 -0.000001088 -0.000008210 15 6 0.000480989 -0.000003313 -0.000277937 16 6 0.000480985 0.000003316 -0.000277941 17 8 0.000473569 -0.000003661 -0.000248522 18 8 0.000473562 0.000003661 -0.000248530 19 8 0.000310891 -0.000000001 -0.000116894 20 1 0.000096678 -0.000003116 -0.000059649 21 1 0.000096677 0.000003117 -0.000059650 22 1 -0.000091133 -0.000001157 0.000055254 23 1 -0.000091149 0.000001160 0.000055261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871683 RMS 0.000321050 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.38731 # 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 -1.209142 0.724115 1.571563 2 6 0 -1.903819 1.409253 0.649761 3 6 0 -1.903971 -1.409254 0.649564 4 6 0 -1.209230 -0.724320 1.571469 5 6 0 0.778177 0.674441 -1.529418 6 6 0 0.778165 -0.674420 -1.529430 7 1 0 -1.915354 -2.510609 0.642281 8 1 0 -1.915071 2.510610 0.642623 9 6 0 -2.708153 -0.760803 -0.413155 10 1 0 -2.332359 -1.127982 -1.408821 11 1 0 -3.768172 -1.127282 -0.320299 12 6 0 -2.708115 0.761037 -0.413015 13 1 0 -2.332386 1.128378 -1.408645 14 1 0 -3.768107 1.127554 -0.320003 15 6 0 1.654345 1.136393 -0.406644 16 6 0 1.654325 -1.136408 -0.406664 17 8 0 1.981340 2.223152 0.032561 18 8 0 1.981300 -2.223180 0.032522 19 8 0 2.178093 -0.000018 0.241782 20 1 0 0.258548 1.380201 -2.177897 21 1 0 0.258523 -1.380159 -2.177922 22 1 0 -0.622895 1.231175 2.353212 23 1 0 -0.623061 -1.231553 2.353064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342277 0.000000 3 C 2.425724 2.818507 0.000000 4 C 1.448435 2.425723 1.342277 0.000000 5 C 3.683474 3.532969 4.035302 3.939773 0.000000 6 C 3.939726 4.035295 3.532965 3.683449 1.348861 7 H 3.438857 3.919886 1.101437 2.133736 4.702757 8 H 2.133736 1.101437 3.919886 3.438857 3.916996 9 C 2.896743 2.546741 1.482083 2.487335 3.931980 10 H 3.684368 3.295295 2.121221 3.210372 3.597041 11 H 3.681772 3.294061 2.120232 3.207701 5.037604 12 C 2.487334 1.482083 2.546740 2.896743 3.661705 13 H 3.210412 2.121226 3.295352 3.684434 3.145830 14 H 3.207661 2.120228 3.294004 3.681706 4.726171 15 C 3.504687 3.721690 4.500834 3.946548 1.497228 16 C 3.946437 4.500757 3.721764 3.504678 2.303776 17 O 3.846402 4.017192 5.354503 4.608206 2.507167 18 O 4.608049 5.354410 4.017281 3.846351 3.504764 19 O 3.710263 4.337568 4.337682 3.710342 2.356228 20 H 4.079585 3.559822 4.522399 4.543251 1.090246 21 H 4.543198 4.522426 3.559762 4.079504 2.216299 22 H 1.100805 2.138743 3.393441 2.186064 4.165065 23 H 2.186064 3.393441 2.138743 1.100805 4.546421 6 7 8 9 10 6 C 0.000000 7 H 3.917009 0.000000 8 H 4.702738 5.021218 0.000000 9 C 3.661686 2.191870 3.527859 0.000000 10 H 3.145731 2.508500 4.197845 1.125786 0.000000 11 H 4.726124 2.504613 4.194694 1.125419 1.801788 12 C 3.932056 3.527858 2.191870 1.521840 2.168229 13 H 3.597248 4.197909 2.508469 2.168227 2.256360 14 H 5.037699 4.194629 2.504643 2.167504 2.886926 15 C 2.303776 5.209954 3.966127 4.757183 4.693140 16 C 1.497228 3.966273 5.209829 4.378623 4.110723 17 O 3.504764 6.161532 3.954342 5.576199 5.649396 18 O 2.507167 3.954534 6.161387 4.932357 4.678096 19 O 2.356228 4.818691 4.818497 4.988300 4.933657 20 H 2.216299 5.274245 3.736011 4.061962 3.687176 21 H 1.090246 3.735934 5.274284 3.507018 2.714366 22 H 4.546336 4.312619 2.496555 3.996131 4.758234 23 H 4.165044 2.496555 4.312619 3.495881 4.133305 11 12 13 14 15 11 H 0.000000 12 C 2.167502 0.000000 13 H 2.886863 1.125785 0.000000 14 H 2.254836 1.125419 1.801787 0.000000 15 C 5.876680 4.378583 4.110730 5.423152 0.000000 16 C 5.423192 4.757228 4.693302 5.876717 2.272800 17 O 6.663843 4.932272 4.678016 5.863512 1.216911 18 O 5.863608 5.576260 5.649583 6.663886 3.403894 19 O 6.078217 4.988286 4.933722 6.078184 1.409325 20 H 5.094371 3.507031 2.714425 4.441796 2.268266 21 H 4.441732 4.062088 3.687459 5.094531 3.379169 22 H 4.754234 3.495881 4.133340 4.129065 3.579331 23 H 4.129100 3.996131 4.758311 4.754155 4.290657 16 17 18 19 20 16 C 0.000000 17 O 3.403894 0.000000 18 O 1.216911 4.446332 0.000000 19 O 1.409325 2.241644 2.241644 0.000000 20 H 3.379169 2.926551 4.564886 3.382973 0.000000 21 H 2.268266 4.564886 2.926552 3.382973 2.760361 22 H 4.290465 3.626497 4.909176 3.717460 4.618453 23 H 3.579335 4.909442 3.626422 3.717615 5.303594 21 22 23 21 H 0.000000 22 H 5.303503 0.000000 23 H 4.618345 2.462728 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1335047 0.6413351 0.5376684 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6611170832 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.914748622473E-01 A.U. after 11 cycles Convg = 0.4760D-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 -0.000826180 0.000003174 0.000513459 2 6 -0.000609955 -0.000006100 0.000358065 3 6 -0.000609991 0.000006099 0.000358091 4 6 -0.000826242 -0.000003173 0.000513503 5 6 0.000816492 0.000002924 -0.000528171 6 6 0.000816481 -0.000002916 -0.000528167 7 1 -0.000051272 0.000000430 0.000029738 8 1 -0.000051262 -0.000000429 0.000029731 9 6 -0.000357273 -0.000002815 0.000168825 10 1 -0.000012570 0.000000844 0.000025790 11 1 -0.000027453 0.000001056 -0.000007311 12 6 -0.000357449 0.000002797 0.000168942 13 1 -0.000012617 -0.000000824 0.000025779 14 1 -0.000027487 -0.000001070 -0.000007265 15 6 0.000456721 -0.000003252 -0.000261094 16 6 0.000456713 0.000003254 -0.000261093 17 8 0.000456472 -0.000003280 -0.000238217 18 8 0.000456466 0.000003281 -0.000238230 19 8 0.000302098 -0.000000001 -0.000115710 20 1 0.000090514 -0.000002979 -0.000054922 21 1 0.000090512 0.000002980 -0.000054921 22 1 -0.000086350 -0.000001135 0.000051585 23 1 -0.000086368 0.000001138 0.000051593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826242 RMS 0.000303085 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.64614 # 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 -1.221692 0.724109 1.579391 2 6 0 -1.913129 1.409239 0.655175 3 6 0 -1.913281 -1.409241 0.654978 4 6 0 -1.221781 -0.724314 1.579298 5 6 0 0.790494 0.674433 -1.537473 6 6 0 0.790482 -0.674412 -1.537485 7 1 0 -1.924636 -2.510586 0.647631 8 1 0 -1.924350 2.510587 0.647972 9 6 0 -2.713657 -0.760799 -0.410601 10 1 0 -2.334404 -1.127998 -1.404928 11 1 0 -3.774013 -1.127255 -0.321513 12 6 0 -2.713621 0.761033 -0.410459 13 1 0 -2.334441 1.128397 -1.404752 14 1 0 -3.773952 1.127524 -0.321208 15 6 0 1.661355 1.136387 -0.410570 16 6 0 1.661335 -1.136402 -0.410590 17 8 0 1.986625 2.223158 0.029850 18 8 0 1.986585 -2.223187 0.029810 19 8 0 2.181703 -0.000018 0.240571 20 1 0 0.274196 1.380222 -2.188572 21 1 0 0.274170 -1.380180 -2.188596 22 1 0 -0.638183 1.231165 2.363066 23 1 0 -0.638352 -1.231542 2.362921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342261 0.000000 3 C 2.425699 2.818480 0.000000 4 C 1.448422 2.425699 1.342261 0.000000 5 C 3.710284 3.557699 4.056962 3.964846 0.000000 6 C 3.964798 4.056953 3.557696 3.710260 1.348844 7 H 3.438830 3.919849 1.101428 2.133723 4.721330 8 H 2.133723 1.101428 3.919849 3.438830 3.939291 9 C 2.896718 2.546722 1.482072 2.487312 3.950798 10 H 3.684371 3.295311 2.121239 3.210373 3.609891 11 H 3.681755 3.294026 2.120229 3.207698 5.055627 12 C 2.487312 1.482072 2.546721 2.896718 3.681914 13 H 3.210416 2.121244 3.295371 3.684441 3.160525 14 H 3.207655 2.120224 3.293965 3.681684 4.745394 15 C 3.527305 3.739946 4.515931 3.966643 1.497235 16 C 3.966531 4.515853 3.740021 3.527297 2.303769 17 O 3.865428 4.032565 5.366039 4.624095 2.507146 18 O 4.623937 5.365945 4.032654 3.865378 3.504741 19 O 3.728257 4.350351 4.350464 3.728338 2.356223 20 H 4.106789 3.587775 4.544440 4.567697 1.090244 21 H 4.567643 4.544466 3.587715 4.106708 2.216300 22 H 1.100789 2.138712 3.393403 2.186041 4.191095 23 H 2.186041 3.393403 2.138712 1.100789 4.570275 6 7 8 9 10 6 C 0.000000 7 H 3.939306 0.000000 8 H 4.721308 5.021172 0.000000 9 C 3.681891 2.191840 3.527825 0.000000 10 H 3.160415 2.508478 4.197838 1.125768 0.000000 11 H 4.745342 2.504604 4.194644 1.125425 1.801739 12 C 3.950877 3.527824 2.191840 1.521832 2.168228 13 H 3.610108 4.197906 2.508445 2.168226 2.256396 14 H 5.055726 4.194575 2.504636 2.167482 2.886889 15 C 2.303769 5.222981 3.983242 4.768652 4.699179 16 C 1.497235 3.983390 5.222855 4.391085 4.117609 17 O 3.504741 6.171543 3.969939 5.584859 5.653329 18 O 2.507146 3.970132 6.171398 4.942147 4.682826 19 O 2.356223 4.830183 4.829988 4.996735 4.937128 20 H 2.216300 5.293137 3.762620 4.083187 3.702710 21 H 1.090244 3.762546 5.293173 3.531573 2.735396 22 H 4.570187 4.312583 2.496537 3.996091 4.758214 23 H 4.191077 2.496536 4.312583 3.495842 4.133279 11 12 13 14 15 11 H 0.000000 12 C 2.167481 0.000000 13 H 2.886822 1.125768 0.000000 14 H 2.254778 1.125425 1.801739 0.000000 15 C 5.888568 4.391049 4.117626 5.436049 0.000000 16 C 5.436085 4.768700 4.699350 5.888607 2.272788 17 O 6.673355 4.942064 4.682755 5.874343 1.216899 18 O 5.874435 5.584922 5.653526 6.673400 3.403886 19 O 6.087459 4.996723 4.937202 6.087428 1.409313 20 H 5.114816 3.531591 2.735466 4.465245 2.268250 21 H 4.465172 4.083315 3.703002 5.114979 3.379167 22 H 4.754212 3.495842 4.133317 4.129058 3.604153 23 H 4.129095 3.996090 4.758297 4.754127 4.311379 16 17 18 19 20 16 C 0.000000 17 O 3.403887 0.000000 18 O 1.216899 4.446345 0.000000 19 O 1.409313 2.241645 2.241645 0.000000 20 H 3.379167 2.926491 4.564872 3.382955 0.000000 21 H 2.268250 4.564872 2.926491 3.382955 2.760403 22 H 4.311185 3.649325 4.926057 3.737988 4.644574 23 H 3.604160 4.926325 3.649254 3.738146 5.326363 21 22 23 21 H 0.000000 22 H 5.326269 0.000000 23 H 4.644469 2.462707 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1313945 0.6364659 0.5347133 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.1379094486 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.916633795655E-01 A.U. after 11 cycles Convg = 0.4781D-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 -0.000781193 0.000003252 0.000479562 2 6 -0.000576797 -0.000006040 0.000334492 3 6 -0.000576843 0.000006039 0.000334523 4 6 -0.000781264 -0.000003251 0.000479612 5 6 0.000765484 0.000002772 -0.000488300 6 6 0.000765476 -0.000002765 -0.000488300 7 1 -0.000048314 0.000000419 0.000027646 8 1 -0.000048303 -0.000000419 0.000027638 9 6 -0.000342614 -0.000002708 0.000160204 10 1 -0.000012808 0.000000778 0.000024352 11 1 -0.000026186 0.000001026 -0.000006341 12 6 -0.000342807 0.000002688 0.000160332 13 1 -0.000012860 -0.000000756 0.000024339 14 1 -0.000026225 -0.000001042 -0.000006289 15 6 0.000433442 -0.000003169 -0.000244831 16 6 0.000433435 0.000003171 -0.000244833 17 8 0.000439286 -0.000002971 -0.000227376 18 8 0.000439275 0.000002970 -0.000227385 19 8 0.000293621 -0.000000001 -0.000114006 20 1 0.000084661 -0.000002849 -0.000050491 21 1 0.000084658 0.000002849 -0.000050490 22 1 -0.000081553 -0.000001105 0.000047967 23 1 -0.000081572 0.000001108 0.000047975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781264 RMS 0.000285794 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.90497 # 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 -1.234279 0.724102 1.587149 2 6 0 -1.922480 1.409226 0.660538 3 6 0 -1.922634 -1.409227 0.660342 4 6 0 -1.234369 -0.724308 1.587056 5 6 0 0.802755 0.674425 -1.545382 6 6 0 0.802742 -0.674404 -1.545394 7 1 0 -1.933929 -2.510563 0.652911 8 1 0 -1.933641 2.510564 0.653249 9 6 0 -2.719270 -0.760795 -0.408027 10 1 0 -2.336653 -1.128018 -1.401034 11 1 0 -3.779945 -1.127225 -0.322616 12 6 0 -2.719238 0.761029 -0.407883 13 1 0 -2.336702 1.128421 -1.400857 14 1 0 -3.779889 1.127489 -0.322300 15 6 0 1.668420 1.136381 -0.414476 16 6 0 1.668399 -1.136396 -0.414496 17 8 0 1.992023 2.223166 0.027106 18 8 0 1.991983 -2.223194 0.027067 19 8 0 2.185429 -0.000018 0.239304 20 1 0 0.289727 1.380245 -2.199024 21 1 0 0.289701 -1.380203 -2.199048 22 1 0 -0.653477 1.231155 2.372813 23 1 0 -0.653650 -1.231533 2.372670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342246 0.000000 3 C 2.425675 2.818453 0.000000 4 C 1.448410 2.425675 1.342245 0.000000 5 C 3.736941 3.582307 4.078550 3.989799 0.000000 6 C 3.989750 4.078540 3.582305 3.736919 1.348829 7 H 3.438804 3.919813 1.101419 2.133711 4.739840 8 H 2.133711 1.101419 3.919814 3.438804 3.961471 9 C 2.896695 2.546703 1.482061 2.487291 3.969646 10 H 3.684402 3.295334 2.121264 3.210404 3.622916 11 H 3.681715 3.293987 2.120221 3.207670 5.073681 12 C 2.487291 1.482061 2.546703 2.896695 3.702140 13 H 3.210450 2.121269 3.295399 3.684477 3.175404 14 H 3.207623 2.120215 3.293921 3.681639 4.764643 15 C 3.549949 3.758280 4.531117 3.986788 1.497241 16 C 3.986675 4.531038 3.758355 3.549943 2.303761 17 O 3.884579 4.048095 5.377714 4.640113 2.507125 18 O 4.639955 5.377619 4.048185 3.884531 3.504719 19 O 3.746390 4.363293 4.363407 3.746471 2.356218 20 H 4.133791 3.615494 4.566363 4.591995 1.090242 21 H 4.591939 4.566388 3.615436 4.133712 2.216303 22 H 1.100773 2.138682 3.393366 2.186020 4.216968 23 H 2.186020 3.393366 2.138682 1.100773 4.594009 6 7 8 9 10 6 C 0.000000 7 H 3.961489 0.000000 8 H 4.739815 5.021128 0.000000 9 C 3.702113 2.191811 3.527792 0.000000 10 H 3.175281 2.508447 4.197830 1.125749 0.000000 11 H 4.764583 2.504606 4.194599 1.125432 1.801687 12 C 3.969729 3.527791 2.191811 1.521824 2.168230 13 H 3.623145 4.197904 2.508412 2.168227 2.256439 14 H 5.073784 4.194524 2.504641 2.167459 2.886851 15 C 2.303761 5.236070 4.000407 4.780287 4.705466 16 C 1.497241 4.000557 5.235942 4.403721 4.124775 17 O 3.504719 6.181660 3.985661 5.593715 5.657513 18 O 2.507126 3.985856 6.181512 4.952153 4.687854 19 O 2.356218 4.841799 4.841601 5.005386 4.940882 20 H 2.216303 5.311927 3.788990 4.104362 3.718339 21 H 1.090242 3.788920 5.311960 3.556027 2.756476 22 H 4.593918 4.312549 2.496518 3.996052 4.758224 23 H 4.216953 2.496518 4.312549 3.495805 4.133286 11 12 13 14 15 11 H 0.000000 12 C 2.167457 0.000000 13 H 2.886779 1.125749 0.000000 14 H 2.254714 1.125432 1.801687 0.000000 15 C 5.900595 4.403689 4.124805 5.449096 0.000000 16 C 5.449126 4.780337 4.705650 5.900637 2.272777 17 O 6.683041 4.952074 4.687793 5.885369 1.216887 18 O 5.885455 5.593780 5.657721 6.683087 3.403880 19 O 6.096887 5.005377 4.940968 6.096859 1.409301 20 H 5.135225 3.556049 2.756558 4.488624 2.268232 21 H 4.488542 4.104493 3.718641 5.135393 3.379166 22 H 4.754166 3.495805 4.133326 4.129023 3.628935 23 H 4.129064 3.996052 4.758314 4.754074 4.332113 16 17 18 19 20 16 C 0.000000 17 O 3.403880 0.000000 18 O 1.216887 4.446360 0.000000 19 O 1.409301 2.241646 2.241646 0.000000 20 H 3.379166 2.926429 4.564859 3.382936 0.000000 21 H 2.268232 4.564858 2.926429 3.382936 2.760448 22 H 4.331917 3.672206 4.943027 3.758595 4.670499 23 H 3.628947 4.943298 3.672141 3.758756 5.348993 21 22 23 21 H 0.000000 22 H 5.348896 0.000000 23 H 4.670398 2.462689 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1293592 0.6316202 0.5317400 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.6170418946 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.918408609440E-01 A.U. after 11 cycles Convg = 0.4365D-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 -0.000736875 0.000003270 0.000446303 2 6 -0.000545222 -0.000005908 0.000311953 3 6 -0.000545275 0.000005908 0.000311987 4 6 -0.000736955 -0.000003267 0.000446362 5 6 0.000717186 0.000002628 -0.000450849 6 6 0.000717174 -0.000002620 -0.000450845 7 1 -0.000045534 0.000000404 0.000025679 8 1 -0.000045521 -0.000000404 0.000025669 9 6 -0.000329396 -0.000002583 0.000152330 10 1 -0.000013111 0.000000716 0.000022959 11 1 -0.000025078 0.000000987 -0.000005348 12 6 -0.000329610 0.000002560 0.000152472 13 1 -0.000013167 -0.000000691 0.000022943 14 1 -0.000025121 -0.000001005 -0.000005290 15 6 0.000411149 -0.000003067 -0.000229179 16 6 0.000411139 0.000003069 -0.000229179 17 8 0.000422088 -0.000002723 -0.000216152 18 8 0.000422076 0.000002722 -0.000216161 19 8 0.000285373 -0.000000001 -0.000111812 20 1 0.000079121 -0.000002724 -0.000046351 21 1 0.000079119 0.000002724 -0.000046350 22 1 -0.000076769 -0.000001065 0.000044425 23 1 -0.000076791 0.000001069 0.000044435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736955 RMS 0.000269199 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.16380 # 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 -1.246886 0.724096 1.594817 2 6 0 -1.931880 1.409213 0.665849 3 6 0 -1.932035 -1.409214 0.665653 4 6 0 -1.246977 -0.724301 1.594726 5 6 0 0.814964 0.674418 -1.553146 6 6 0 0.814952 -0.674396 -1.553158 7 1 0 -1.943244 -2.510542 0.658120 8 1 0 -1.942953 2.510543 0.658456 9 6 0 -2.725015 -0.760791 -0.405423 10 1 0 -2.339141 -1.128041 -1.397136 11 1 0 -3.785990 -1.127192 -0.323587 12 6 0 -2.724987 0.761025 -0.405276 13 1 0 -2.339203 1.128449 -1.396959 14 1 0 -3.785940 1.127452 -0.323259 15 6 0 1.675544 1.136376 -0.418359 16 6 0 1.675523 -1.136391 -0.418379 17 8 0 1.997534 2.223173 0.024338 18 8 0 1.997494 -2.223202 0.024299 19 8 0 2.189276 -0.000018 0.237984 20 1 0 0.305146 1.380269 -2.209258 21 1 0 0.305120 -1.380227 -2.209282 22 1 0 -0.668747 1.231148 2.382423 23 1 0 -0.668923 -1.231525 2.382282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342231 0.000000 3 C 2.425652 2.818427 0.000000 4 C 1.448398 2.425652 1.342231 0.000000 5 C 3.763425 3.606802 4.100073 4.014613 0.000000 6 C 4.014562 4.100062 3.606801 3.763405 1.348814 7 H 3.438779 3.919778 1.101410 2.133699 4.758296 8 H 2.133699 1.101410 3.919779 3.438779 3.983548 9 C 2.896674 2.546685 1.482051 2.487272 3.988552 10 H 3.684456 3.295364 2.121295 3.210461 3.636149 11 H 3.681656 3.293942 2.120208 3.207621 5.091797 12 C 2.487272 1.482051 2.546685 2.896673 3.722414 13 H 3.210511 2.121301 3.295435 3.684538 3.190504 14 H 3.207570 2.120202 3.293871 3.681574 4.783950 15 C 3.572597 3.776700 4.546398 4.006964 1.497246 16 C 4.006850 4.546318 3.776775 3.572593 2.303755 17 O 3.903831 4.063787 5.389530 4.656241 2.507105 18 O 4.656081 5.389434 4.063878 3.903785 3.504698 19 O 3.764644 4.376406 4.376521 3.764727 2.356214 20 H 4.160572 3.642989 4.588171 4.616124 1.090240 21 H 4.616066 4.588194 3.642932 4.160495 2.216308 22 H 1.100758 2.138654 3.393332 2.186000 4.242646 23 H 2.186000 3.393332 2.138654 1.100758 4.617590 6 7 8 9 10 6 C 0.000000 7 H 3.983569 0.000000 8 H 4.758268 5.021084 0.000000 9 C 3.722382 2.191783 3.527759 0.000000 10 H 3.190366 2.508409 4.197823 1.125729 0.000000 11 H 4.783882 2.504619 4.194557 1.125439 1.801632 12 C 3.988638 3.527759 2.191784 1.521817 2.168233 13 H 3.636392 4.197902 2.508372 2.168231 2.256490 14 H 5.091906 4.194476 2.504656 2.167435 2.886813 15 C 2.303755 5.249233 4.017635 4.792112 4.712036 16 C 1.497246 4.017788 5.249102 4.416558 4.132258 17 O 3.504698 6.191888 4.001516 5.602786 5.661976 18 O 2.507105 4.001713 6.191738 4.962398 4.693213 19 O 2.356214 4.853552 4.853352 5.014280 4.944958 20 H 2.216308 5.330622 3.815135 4.125511 3.734089 21 H 1.090240 3.815068 5.330651 3.580409 2.777642 22 H 4.617494 4.312517 2.496500 3.996016 4.758261 23 H 4.242637 2.496500 4.312517 3.495770 4.133320 11 12 13 14 15 11 H 0.000000 12 C 2.167433 0.000000 13 H 2.886734 1.125728 0.000000 14 H 2.254644 1.125440 1.801632 0.000000 15 C 5.912789 4.416530 4.132302 5.462319 0.000000 16 C 5.462343 4.792166 4.712234 5.912834 2.272767 17 O 6.692918 4.962323 4.693165 5.896609 1.216876 18 O 5.896689 5.602854 5.662197 6.692965 3.403874 19 O 6.106528 5.014275 4.945058 6.106503 1.409290 20 H 5.155629 3.580436 2.777738 4.511972 2.268213 21 H 4.511879 4.125645 3.734403 5.155803 3.379165 22 H 4.754099 3.495770 4.133364 4.128965 3.653636 23 H 4.129009 3.996015 4.758359 4.754000 4.352824 16 17 18 19 20 16 C 0.000000 17 O 3.403875 0.000000 18 O 1.216876 4.446375 0.000000 19 O 1.409290 2.241649 2.241649 0.000000 20 H 3.379165 2.926366 4.564846 3.382917 0.000000 21 H 2.268214 4.564846 2.926366 3.382917 2.760496 22 H 4.352623 3.695095 4.960052 3.779243 4.696194 23 H 3.653654 4.960326 3.695035 3.779408 5.371455 21 22 23 21 H 0.000000 22 H 5.371354 0.000000 23 H 4.696098 2.462673 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1274010 0.6267965 0.5287477 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0983903834 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.920077755939E-01 A.U. after 11 cycles Convg = 0.4584D-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 -0.000693412 0.000003236 0.000413867 2 6 -0.000515178 -0.000005707 0.000290435 3 6 -0.000515243 0.000005708 0.000290477 4 6 -0.000693502 -0.000003232 0.000413933 5 6 0.000671588 0.000002497 -0.000415764 6 6 0.000671575 -0.000002488 -0.000415760 7 1 -0.000042919 0.000000388 0.000023827 8 1 -0.000042902 -0.000000388 0.000023816 9 6 -0.000317512 -0.000002444 0.000145146 10 1 -0.000013469 0.000000656 0.000021604 11 1 -0.000024119 0.000000940 -0.000004335 12 6 -0.000317750 0.000002418 0.000145304 13 1 -0.000013531 -0.000000627 0.000021587 14 1 -0.000024167 -0.000000960 -0.000004271 15 6 0.000389819 -0.000003003 -0.000214158 16 6 0.000389808 0.000003005 -0.000214160 17 8 0.000404969 -0.000002497 -0.000204686 18 8 0.000404953 0.000002496 -0.000204694 19 8 0.000277282 -0.000000002 -0.000109162 20 1 0.000073893 -0.000002605 -0.000042494 21 1 0.000073890 0.000002606 -0.000042493 22 1 -0.000072023 -0.000001017 0.000040985 23 1 -0.000072048 0.000001022 0.000040996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693502 RMS 0.000253317 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.42263 # 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 -1.259495 0.724091 1.602377 2 6 0 -1.941334 1.409200 0.671104 3 6 0 -1.941489 -1.409201 0.670909 4 6 0 -1.259588 -0.724296 1.602287 5 6 0 0.827129 0.674411 -1.560767 6 6 0 0.827116 -0.674390 -1.560778 7 1 0 -1.952593 -2.510521 0.663260 8 1 0 -1.952298 2.510522 0.663594 9 6 0 -2.730917 -0.760788 -0.402781 10 1 0 -2.341903 -1.128067 -1.393232 11 1 0 -3.792171 -1.127159 -0.324401 12 6 0 -2.730894 0.761021 -0.402631 13 1 0 -2.341983 1.128480 -1.393054 14 1 0 -3.792127 1.127412 -0.324058 15 6 0 1.682732 1.136371 -0.422217 16 6 0 1.682711 -1.136386 -0.422237 17 8 0 2.003157 2.223182 0.021554 18 8 0 2.003116 -2.223210 0.021514 19 8 0 2.193252 -0.000018 0.236613 20 1 0 0.320461 1.380295 -2.219277 21 1 0 0.320434 -1.380252 -2.219301 22 1 0 -0.683957 1.231141 2.391865 23 1 0 -0.684139 -1.231518 2.391729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342218 0.000000 3 C 2.425630 2.818401 0.000000 4 C 1.448386 2.425630 1.342218 0.000000 5 C 3.789716 3.631191 4.121537 4.039267 0.000000 6 C 4.039213 4.121524 3.631191 3.789697 1.348801 7 H 3.438755 3.919744 1.101402 2.133688 4.776708 8 H 2.133689 1.101402 3.919744 3.438755 4.005533 9 C 2.896654 2.546667 1.482041 2.487255 4.007545 10 H 3.684530 3.295399 2.121331 3.210540 3.649625 11 H 3.681582 3.293894 2.120192 3.207554 5.110008 12 C 2.487255 1.482041 2.546667 2.896654 3.742767 13 H 3.210595 2.121337 3.295476 3.684620 3.205866 14 H 3.207498 2.120185 3.293816 3.681491 4.803352 15 C 3.595227 3.795213 4.561781 4.027151 1.497250 16 C 4.027035 4.561699 3.795290 3.595225 2.303748 17 O 3.923158 4.079643 5.401491 4.672456 2.507084 18 O 4.672295 5.401394 4.079735 3.923115 3.504678 19 O 3.783002 4.389701 4.389817 3.783087 2.356209 20 H 4.187112 3.670266 4.609868 4.640065 1.090238 21 H 4.640005 4.609888 3.670211 4.187037 2.216314 22 H 1.100743 2.138626 3.393300 2.185982 4.268094 23 H 2.185982 3.393299 2.138626 1.100743 4.640982 6 7 8 9 10 6 C 0.000000 7 H 4.005559 0.000000 8 H 4.776676 5.021042 0.000000 9 C 3.742729 2.191757 3.527728 0.000000 10 H 3.205710 2.508366 4.197814 1.125708 0.000000 11 H 4.803274 2.504638 4.194518 1.125447 1.801576 12 C 4.007635 3.527728 2.191757 1.521809 2.168238 13 H 3.649885 4.197902 2.508325 2.168235 2.256547 14 H 5.110125 4.194429 2.504680 2.167409 2.886774 15 C 2.303748 5.262477 4.034937 4.804153 4.718923 16 C 1.497251 4.035094 5.262343 4.429623 4.140099 17 O 3.504678 6.202232 4.017512 5.612093 5.666748 18 O 2.507084 4.017713 6.202079 4.972904 4.698940 19 O 2.356209 4.865457 4.865255 5.023448 4.949396 20 H 2.216314 5.349228 3.841066 4.146661 3.749988 21 H 1.090238 3.841004 5.349253 3.604750 2.798933 22 H 4.640881 4.312487 2.496483 3.995982 4.758319 23 H 4.268090 2.496482 4.312487 3.495736 4.133377 11 12 13 14 15 11 H 0.000000 12 C 2.167407 0.000000 13 H 2.886689 1.125707 0.000000 14 H 2.254570 1.125448 1.801576 0.000000 15 C 5.925175 4.429601 4.140159 5.475747 0.000000 16 C 5.475764 4.804211 4.719138 5.925224 2.272757 17 O 6.703006 4.972834 4.698907 5.908086 1.216866 18 O 5.908159 5.612164 5.666985 6.703054 3.403870 19 O 6.116410 5.023447 4.949513 6.116389 1.409279 20 H 5.176062 3.604784 2.799047 4.535327 2.268194 21 H 4.535220 4.146799 3.750318 5.176242 3.379165 22 H 4.754016 3.495736 4.133425 4.128888 3.678214 23 H 4.128936 3.995981 4.758426 4.753908 4.373473 16 17 18 19 20 16 C 0.000000 17 O 3.403870 0.000000 18 O 1.216865 4.446392 0.000000 19 O 1.409279 2.241652 2.241652 0.000000 20 H 3.379165 2.926302 4.564835 3.382898 0.000000 21 H 2.268194 4.564835 2.926303 3.382899 2.760546 22 H 4.373268 3.717943 4.977095 3.799894 4.721624 23 H 3.678237 4.977373 3.717890 3.800065 5.393715 21 22 23 21 H 0.000000 22 H 5.393609 0.000000 23 H 4.721533 2.462659 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1255217 0.6219939 0.5257357 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5818396150 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.921646025278E-01 A.U. after 11 cycles Convg = 0.4460D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=3.53D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.44D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.30D-05 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.96D-06 Max=4.51D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.42D-07 Max=7.94D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.55D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000650964 0.000003144 0.000382406 2 6 -0.000486623 -0.000005441 0.000269937 3 6 -0.000486698 0.000005443 0.000269984 4 6 -0.000651067 -0.000003139 0.000382481 5 6 0.000628648 0.000002370 -0.000382993 6 6 0.000628632 -0.000002360 -0.000382986 7 1 -0.000040457 0.000000366 0.000022086 8 1 -0.000040439 -0.000000366 0.000022073 9 6 -0.000306852 -0.000002284 0.000138601 10 1 -0.000013873 0.000000596 0.000020285 11 1 -0.000023305 0.000000884 -0.000003312 12 6 -0.000307117 0.000002255 0.000138777 13 1 -0.000013943 -0.000000563 0.000020265 14 1 -0.000023359 -0.000000907 -0.000003240 15 6 0.000369472 -0.000002878 -0.000199783 16 6 0.000369456 0.000002878 -0.000199780 17 8 0.000387991 -0.000002338 -0.000193123 18 8 0.000387972 0.000002337 -0.000193130 19 8 0.000269284 -0.000000001 -0.000106070 20 1 0.000068979 -0.000002493 -0.000038910 21 1 0.000068975 0.000002493 -0.000038909 22 1 -0.000067342 -0.000000960 0.000037665 23 1 -0.000067370 0.000000965 0.000037676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651067 RMS 0.000238160 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.68146 # 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 -1.272088 0.724085 1.609808 2 6 0 -1.950846 1.409187 0.676299 3 6 0 -1.951003 -1.409188 0.676106 4 6 0 -1.272183 -0.724290 1.609719 5 6 0 0.839255 0.674405 -1.568244 6 6 0 0.839242 -0.674384 -1.568256 7 1 0 -1.961982 -2.510500 0.668331 8 1 0 -1.961683 2.510501 0.668661 9 6 0 -2.736999 -0.760784 -0.400091 10 1 0 -2.344980 -1.128094 -1.389320 11 1 0 -3.798513 -1.127124 -0.325032 12 6 0 -2.736981 0.761018 -0.399938 13 1 0 -2.345080 1.128514 -1.389142 14 1 0 -3.798477 1.127369 -0.324670 15 6 0 1.689988 1.136367 -0.426046 16 6 0 1.689966 -1.136382 -0.426066 17 8 0 2.008891 2.223190 0.018761 18 8 0 2.008851 -2.223218 0.018721 19 8 0 2.197361 -0.000018 0.235197 20 1 0 0.335679 1.380320 -2.229085 21 1 0 0.335651 -1.380277 -2.229108 22 1 0 -0.699074 1.231135 2.401110 23 1 0 -0.699262 -1.231512 2.400978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342206 0.000000 3 C 2.425609 2.818375 0.000000 4 C 1.448375 2.425609 1.342206 0.000000 5 C 3.815790 3.655481 4.142947 4.063739 0.000000 6 C 4.063683 4.142932 3.655484 3.815774 1.348789 7 H 3.438732 3.919711 1.101394 2.133678 4.795083 8 H 2.133678 1.101394 3.919711 3.438732 4.027437 9 C 2.896635 2.546650 1.482032 2.487238 4.026654 10 H 3.684621 3.295438 2.121371 3.210636 3.663383 11 H 3.681495 3.293844 2.120172 3.207472 5.128350 12 C 2.487238 1.482031 2.546650 2.896635 3.763232 13 H 3.210697 2.121378 3.295524 3.684719 3.221534 14 H 3.207411 2.120165 3.293758 3.681395 4.822885 15 C 3.617813 3.813826 4.577270 4.047325 1.497255 16 C 4.047207 4.577187 3.813904 3.617813 2.303742 17 O 3.942534 4.095666 5.413597 4.688735 2.507064 18 O 4.688573 5.413499 4.095759 3.942492 3.504659 19 O 3.801441 4.403186 4.403304 3.801529 2.356204 20 H 4.213390 3.697335 4.631458 4.663799 1.090236 21 H 4.663737 4.631476 3.697281 4.213318 2.216321 22 H 1.100728 2.138599 3.393269 2.185965 4.293272 23 H 2.185964 3.393269 2.138599 1.100728 4.664149 6 7 8 9 10 6 C 0.000000 7 H 4.027468 0.000000 8 H 4.795046 5.021001 0.000000 9 C 3.763187 2.191730 3.527698 0.000000 10 H 3.221357 2.508318 4.197806 1.125685 0.000000 11 H 4.822795 2.504665 4.194482 1.125456 1.801518 12 C 4.026750 3.527698 2.191730 1.521802 2.168244 13 H 3.663663 4.197902 2.508273 2.168241 2.256608 14 H 5.128475 4.194384 2.504710 2.167383 2.886736 15 C 2.303742 5.275811 4.052324 4.816437 4.726166 16 C 1.497255 4.052485 5.275673 4.442946 4.148340 17 O 3.504659 6.212697 4.033656 5.621656 5.671860 18 O 2.507064 4.033861 6.212541 4.983694 4.705074 19 O 2.356204 4.877526 4.877319 5.032918 4.954238 20 H 2.216321 5.367751 3.866796 4.167841 3.766070 21 H 1.090236 3.866739 5.367771 3.629084 2.820395 22 H 4.664042 4.312458 2.496465 3.995949 4.758395 23 H 4.293274 2.496465 4.312458 3.495704 4.133453 11 12 13 14 15 11 H 0.000000 12 C 2.167380 0.000000 13 H 2.886641 1.125684 0.000000 14 H 2.254493 1.125456 1.801517 0.000000 15 C 5.937780 4.442930 4.148420 5.489409 0.000000 16 C 5.489417 4.816500 4.726401 5.937833 2.272748 17 O 6.713325 4.983630 4.705058 5.919822 1.216855 18 O 5.919887 5.621731 5.672116 6.713376 3.403866 19 O 6.126559 5.032922 4.954375 6.126543 1.409269 20 H 5.196560 3.629126 2.820528 4.558731 2.268174 21 H 4.558608 4.167983 3.766417 5.196748 3.379165 22 H 4.753920 3.495703 4.133506 4.128794 3.702622 23 H 4.128847 3.995948 4.758513 4.753800 4.394022 16 17 18 19 20 16 C 0.000000 17 O 3.403866 0.000000 18 O 1.216855 4.446409 0.000000 19 O 1.409269 2.241655 2.241655 0.000000 20 H 3.379165 2.926239 4.564825 3.382879 0.000000 21 H 2.268174 4.564824 2.926240 3.382880 2.760598 22 H 4.393811 3.740700 4.994116 3.820505 4.746754 23 H 3.702653 4.994399 3.740655 3.820682 5.415741 21 22 23 21 H 0.000000 22 H 5.415630 0.000000 23 H 4.746669 2.462648 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1237233 0.6172113 0.5227037 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0672869075 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.923118276546E-01 A.U. after 11 cycles Convg = 0.4385D-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=7.01D-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 -0.000609674 0.000003001 0.000352047 2 6 -0.000459514 -0.000005115 0.000250445 3 6 -0.000459601 0.000005117 0.000250500 4 6 -0.000609792 -0.000002995 0.000352134 5 6 0.000588327 0.000002251 -0.000352462 6 6 0.000588310 -0.000002241 -0.000352456 7 1 -0.000038140 0.000000341 0.000020447 8 1 -0.000038118 -0.000000341 0.000020433 9 6 -0.000297317 -0.000002106 0.000132643 10 1 -0.000014313 0.000000535 0.000018999 11 1 -0.000022624 0.000000821 -0.000002283 12 6 -0.000297617 0.000002074 0.000132841 13 1 -0.000014391 -0.000000497 0.000018975 14 1 -0.000022687 -0.000000847 -0.000002202 15 6 0.000350077 -0.000002741 -0.000186061 16 6 0.000350060 0.000002743 -0.000186058 17 8 0.000371240 -0.000002217 -0.000181574 18 8 0.000371215 0.000002214 -0.000181579 19 8 0.000261329 -0.000000002 -0.000102581 20 1 0.000064374 -0.000002386 -0.000035589 21 1 0.000064369 0.000002386 -0.000035588 22 1 -0.000062740 -0.000000893 0.000034477 23 1 -0.000062773 0.000000900 0.000034490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609792 RMS 0.000223739 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.94029 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Maximum number of steps reached. 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 -0.04081 -12.94029 2 -0.04066 -12.68146 3 -0.04050 -12.42263 4 -0.04034 -12.16380 5 -0.04016 -11.90497 6 -0.03997 -11.64614 7 -0.03977 -11.38731 8 -0.03956 -11.12848 9 -0.03933 -10.86965 10 -0.03910 -10.61081 11 -0.03885 -10.35198 12 -0.03858 -10.09315 13 -0.03831 -9.83432 14 -0.03801 -9.57549 15 -0.03771 -9.31667 16 -0.03739 -9.05784 17 -0.03705 -8.79901 18 -0.03670 -8.54018 19 -0.03633 -8.28136 20 -0.03594 -8.02254 21 -0.03554 -7.76371 22 -0.03512 -7.50489 23 -0.03468 -7.24607 24 -0.03422 -6.98726 25 -0.03374 -6.72844 26 -0.03324 -6.46963 27 -0.03271 -6.21082 28 -0.03216 -5.95201 29 -0.03158 -5.69320 30 -0.03096 -5.43439 31 -0.03032 -5.17559 32 -0.02963 -4.91678 33 -0.02890 -4.65798 34 -0.02811 -4.39917 35 -0.02727 -4.14037 36 -0.02636 -3.88157 37 -0.02537 -3.62277 38 -0.02428 -3.36396 39 -0.02309 -3.10516 40 -0.02176 -2.84636 41 -0.02030 -2.58755 42 -0.01866 -2.32875 43 -0.01684 -2.06995 44 -0.01482 -1.81117 45 -0.01259 -1.55241 46 -0.01017 -1.29367 47 -0.00760 -1.03495 48 -0.00500 -0.77624 49 -0.00258 -0.51752 50 -0.00074 -0.25880 51 0.00000 0.00000 52 -0.00088 0.25886 53 -0.00360 0.51763 54 -0.00797 0.77641 55 -0.01365 1.03520 56 -0.02032 1.29398 57 -0.02773 1.55277 58 -0.03573 1.81156 59 -0.04416 2.07036 60 -0.05290 2.32917 61 -0.06179 2.58798 62 -0.07061 2.84679 63 -0.07912 3.10560 64 -0.08700 3.36440 65 -0.09390 3.62315 66 -0.09945 3.88177 67 -0.10338 4.13985 68 -0.10566 4.39578 69 -0.10678 4.64811 70 -0.10738 4.90150 71 -0.10779 5.15836 72 -0.10811 5.41657 73 -0.10835 5.67528 74 -0.10852 5.93408 75 -0.10863 6.19283 76 -0.10865 6.32189 77 -0.10866 6.38650 -------------------------------------------------------------------------- Total number of points: 76 Total number of gradient calculations: 80 Total number of Hessian calculations: 77 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272088 0.724085 1.609808 2 6 0 -1.950846 1.409187 0.676299 3 6 0 -1.951003 -1.409188 0.676106 4 6 0 -1.272183 -0.724290 1.609719 5 6 0 0.839255 0.674405 -1.568244 6 6 0 0.839242 -0.674384 -1.568256 7 1 0 -1.961982 -2.510500 0.668331 8 1 0 -1.961683 2.510501 0.668661 9 6 0 -2.736999 -0.760784 -0.400091 10 1 0 -2.344980 -1.128094 -1.389320 11 1 0 -3.798513 -1.127124 -0.325032 12 6 0 -2.736981 0.761018 -0.399938 13 1 0 -2.345080 1.128514 -1.389142 14 1 0 -3.798477 1.127369 -0.324670 15 6 0 1.689988 1.136367 -0.426046 16 6 0 1.689966 -1.136382 -0.426066 17 8 0 2.008891 2.223190 0.018761 18 8 0 2.008851 -2.223218 0.018721 19 8 0 2.197361 -0.000018 0.235197 20 1 0 0.335679 1.380320 -2.229085 21 1 0 0.335651 -1.380277 -2.229108 22 1 0 -0.699074 1.231135 2.401110 23 1 0 -0.699262 -1.231512 2.400978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342206 0.000000 3 C 2.425609 2.818375 0.000000 4 C 1.448375 2.425609 1.342206 0.000000 5 C 3.815790 3.655481 4.142947 4.063739 0.000000 6 C 4.063683 4.142932 3.655484 3.815774 1.348789 7 H 3.438732 3.919711 1.101394 2.133678 4.795083 8 H 2.133678 1.101394 3.919711 3.438732 4.027437 9 C 2.896635 2.546650 1.482032 2.487238 4.026654 10 H 3.684621 3.295438 2.121371 3.210636 3.663383 11 H 3.681495 3.293844 2.120172 3.207472 5.128350 12 C 2.487238 1.482031 2.546650 2.896635 3.763232 13 H 3.210697 2.121378 3.295524 3.684719 3.221534 14 H 3.207411 2.120165 3.293758 3.681395 4.822885 15 C 3.617813 3.813826 4.577270 4.047325 1.497255 16 C 4.047207 4.577187 3.813904 3.617813 2.303742 17 O 3.942534 4.095666 5.413597 4.688735 2.507064 18 O 4.688573 5.413499 4.095759 3.942492 3.504659 19 O 3.801441 4.403186 4.403304 3.801529 2.356204 20 H 4.213390 3.697335 4.631458 4.663799 1.090236 21 H 4.663737 4.631476 3.697281 4.213318 2.216321 22 H 1.100728 2.138599 3.393269 2.185965 4.293272 23 H 2.185964 3.393269 2.138599 1.100728 4.664149 6 7 8 9 10 6 C 0.000000 7 H 4.027468 0.000000 8 H 4.795046 5.021001 0.000000 9 C 3.763187 2.191730 3.527698 0.000000 10 H 3.221357 2.508318 4.197806 1.125685 0.000000 11 H 4.822795 2.504665 4.194482 1.125456 1.801518 12 C 4.026750 3.527698 2.191730 1.521802 2.168244 13 H 3.663663 4.197902 2.508273 2.168241 2.256608 14 H 5.128475 4.194384 2.504710 2.167383 2.886736 15 C 2.303742 5.275811 4.052324 4.816437 4.726166 16 C 1.497255 4.052485 5.275673 4.442946 4.148340 17 O 3.504659 6.212697 4.033656 5.621656 5.671860 18 O 2.507064 4.033861 6.212541 4.983694 4.705074 19 O 2.356204 4.877526 4.877319 5.032918 4.954238 20 H 2.216321 5.367751 3.866796 4.167841 3.766070 21 H 1.090236 3.866739 5.367771 3.629084 2.820395 22 H 4.664042 4.312458 2.496465 3.995949 4.758395 23 H 4.293274 2.496465 4.312458 3.495704 4.133453 11 12 13 14 15 11 H 0.000000 12 C 2.167380 0.000000 13 H 2.886641 1.125684 0.000000 14 H 2.254493 1.125456 1.801517 0.000000 15 C 5.937780 4.442930 4.148420 5.489409 0.000000 16 C 5.489417 4.816500 4.726401 5.937833 2.272748 17 O 6.713325 4.983630 4.705058 5.919822 1.216855 18 O 5.919887 5.621731 5.672116 6.713376 3.403866 19 O 6.126559 5.032922 4.954375 6.126543 1.409269 20 H 5.196560 3.629126 2.820528 4.558731 2.268174 21 H 4.558608 4.167983 3.766417 5.196748 3.379165 22 H 4.753920 3.495703 4.133506 4.128794 3.702622 23 H 4.128847 3.995948 4.758513 4.753800 4.394022 16 17 18 19 20 16 C 0.000000 17 O 3.403866 0.000000 18 O 1.216855 4.446409 0.000000 19 O 1.409269 2.241655 2.241655 0.000000 20 H 3.379165 2.926239 4.564825 3.382879 0.000000 21 H 2.268174 4.564824 2.926240 3.382880 2.760598 22 H 4.393811 3.740700 4.994116 3.820505 4.746754 23 H 3.702653 4.994399 3.740655 3.820682 5.415741 21 22 23 21 H 0.000000 22 H 5.415630 0.000000 23 H 4.746669 2.462648 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1237233 0.6172113 0.5227037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55634 -1.45924 -1.42799 -1.38946 -1.27614 Alpha occ. eigenvalues -- -1.16899 -1.16829 -0.98592 -0.88891 -0.84602 Alpha occ. eigenvalues -- -0.84011 -0.83663 -0.68996 -0.65156 -0.64936 Alpha occ. eigenvalues -- -0.64567 -0.61608 -0.60836 -0.58727 -0.56860 Alpha occ. eigenvalues -- -0.56457 -0.56035 -0.55924 -0.52130 -0.49998 Alpha occ. eigenvalues -- -0.47196 -0.46954 -0.44742 -0.43950 -0.43856 Alpha occ. eigenvalues -- -0.43633 -0.42923 -0.42798 -0.33085 Alpha virt. eigenvalues -- -0.05385 0.00699 0.04009 0.04021 0.04967 Alpha virt. eigenvalues -- 0.06820 0.07368 0.08636 0.12447 0.12967 Alpha virt. eigenvalues -- 0.13145 0.13258 0.13438 0.13815 0.14855 Alpha virt. eigenvalues -- 0.15354 0.15407 0.16335 0.16596 0.16963 Alpha virt. eigenvalues -- 0.18170 0.18313 0.18432 0.20521 0.20625 Alpha virt. eigenvalues -- 0.21271 0.21518 0.21733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164219 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164220 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140099 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149942 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149942 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.872637 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872636 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.128756 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.923741 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.907949 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.128757 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.923738 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.907948 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.682706 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.682706 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.229966 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.229965 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.252228 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.811619 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.811619 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862254 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862254 Mulliken atomic charges: 1 1 C -0.140101 2 C -0.164219 3 C -0.164220 4 C -0.140099 5 C -0.149942 6 C -0.149942 7 H 0.127363 8 H 0.127364 9 C -0.128756 10 H 0.076259 11 H 0.092051 12 C -0.128757 13 H 0.076262 14 H 0.092052 15 C 0.317294 16 C 0.317294 17 O -0.229966 18 O -0.229965 19 O -0.252228 20 H 0.188381 21 H 0.188381 22 H 0.137746 23 H 0.137746 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002355 2 C -0.036854 3 C -0.036856 4 C -0.002353 5 C 0.038439 6 C 0.038440 9 C 0.039554 12 C 0.039556 15 C 0.317294 16 C 0.317294 17 O -0.229966 18 O -0.229965 19 O -0.252228 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.120897 2 C -0.116916 3 C -0.116919 4 C -0.120892 5 C -0.215717 6 C -0.215717 7 H 0.107333 8 H 0.107334 9 C -0.041590 10 H 0.018396 11 H 0.039619 12 C -0.041594 13 H 0.018402 14 H 0.039619 15 C 1.089045 16 C 1.089047 17 O -0.665424 18 O -0.665424 19 O -0.820079 20 H 0.193237 21 H 0.193237 22 H 0.122960 23 H 0.122959 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002063 2 C -0.009582 3 C -0.009586 4 C 0.002067 5 C -0.022480 6 C -0.022480 7 H 0.000000 8 H 0.000000 9 C 0.016425 10 H 0.000000 11 H 0.000000 12 C 0.016427 13 H 0.000000 14 H 0.000000 15 C 1.089045 16 C 1.089047 17 O -0.665424 18 O -0.665424 19 O -0.820079 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0607 Y= 0.0001 Z= -3.7370 Tot= 4.8304 N-N= 4.430672869075D+02 E-N=-7.887774783117D+02 KE=-4.662631374652D+01 Exact polarizability: 55.973 0.000 130.655 31.030 0.000 72.663 Approx polarizability: 41.142 0.000 113.827 26.289 0.000 57.683 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000609674 0.000003001 0.000352047 2 6 -0.000459514 -0.000005115 0.000250445 3 6 -0.000459601 0.000005117 0.000250500 4 6 -0.000609792 -0.000002995 0.000352134 5 6 0.000588327 0.000002251 -0.000352462 6 6 0.000588310 -0.000002241 -0.000352456 7 1 -0.000038140 0.000000341 0.000020447 8 1 -0.000038118 -0.000000341 0.000020433 9 6 -0.000297317 -0.000002106 0.000132643 10 1 -0.000014313 0.000000535 0.000018999 11 1 -0.000022624 0.000000821 -0.000002283 12 6 -0.000297617 0.000002074 0.000132841 13 1 -0.000014391 -0.000000497 0.000018975 14 1 -0.000022687 -0.000000847 -0.000002202 15 6 0.000350077 -0.000002741 -0.000186061 16 6 0.000350060 0.000002743 -0.000186058 17 8 0.000371240 -0.000002217 -0.000181574 18 8 0.000371215 0.000002214 -0.000181579 19 8 0.000261329 -0.000000002 -0.000102581 20 1 0.000064374 -0.000002386 -0.000035589 21 1 0.000064369 0.000002386 -0.000035588 22 1 -0.000062740 -0.000000893 0.000034477 23 1 -0.000062773 0.000000900 0.000034490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609792 RMS 0.000223739 This type of calculation cannot be archived. THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 8 minutes 46.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 08 14:47:32 2013.