Entering Link 1 = C:\G09W\l1.exe PID= 1968. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %mem=600MB %chk=\\ic.ac.uk\homes\adt10\Desktop\endo ts\irc\am1 irc 150 points.chk -------------------------------------------------------------- # irc=(maxpoints=150,calcall) am1 scrf=check geom=connectivity -------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,40=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=150,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,70=5,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.40168 0.76155 -0.51561 C -2.40159 -0.76142 -0.51595 C -1.30319 -1.35729 0.29657 C -0.84599 -0.6989 1.43595 C -0.84607 0.69832 1.43627 C -1.30343 1.35717 0.29725 H -2.35253 1.14468 -1.56948 H -3.37611 -1.12966 -0.08833 H -1.15315 -2.44431 0.19117 H -0.34892 -1.25485 2.24541 H -0.349 1.25393 2.24596 H -1.15313 2.44415 0.19205 H -3.37627 1.12949 -0.0879 H -2.35247 -1.14406 -1.57 C 0.27723 0.70423 -1.02628 C 0.27726 -0.70428 -1.02619 C 1.46696 -1.13952 -0.24321 O 2.15476 0.00016 0.21852 C 1.46679 1.13972 -0.24334 H -0.14242 1.34885 -1.8027 H -0.14198 -1.34896 -1.80282 O 1.94923 2.21971 0.05776 O 1.94954 -2.21943 0.05794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401675 0.761549 -0.515607 2 6 0 -2.401592 -0.761421 -0.515946 3 6 0 -1.303190 -1.357294 0.296568 4 6 0 -0.845992 -0.698903 1.435954 5 6 0 -0.846067 0.698316 1.436268 6 6 0 -1.303428 1.357166 0.297251 7 1 0 -2.352530 1.144676 -1.569482 8 1 0 -3.376106 -1.129658 -0.088329 9 1 0 -1.153148 -2.444308 0.191165 10 1 0 -0.348915 -1.254850 2.245414 11 1 0 -0.348995 1.253928 2.245963 12 1 0 -1.153132 2.444150 0.192048 13 1 0 -3.376268 1.129486 -0.087899 14 1 0 -2.352468 -1.144061 -1.570000 15 6 0 0.277230 0.704225 -1.026279 16 6 0 0.277262 -0.704281 -1.026193 17 6 0 1.466959 -1.139522 -0.243211 18 8 0 2.154759 0.000158 0.218524 19 6 0 1.466787 1.139715 -0.243337 20 1 0 -0.142421 1.348848 -1.802702 21 1 0 -0.141979 -1.348962 -1.802815 22 8 0 1.949227 2.219708 0.057762 23 8 0 1.949539 -2.219434 0.057943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522970 0.000000 3 C 2.521070 1.490547 0.000000 4 C 2.891654 2.496741 1.393093 0.000000 5 C 2.496744 2.891648 2.394454 1.397219 0.000000 6 C 1.490518 2.521044 2.714460 2.394434 1.393062 7 H 1.122432 2.178429 3.292888 3.834200 3.391637 8 H 2.169965 1.126114 2.120600 2.985040 3.473756 9 H 3.512245 2.211499 1.102371 2.165706 3.394211 10 H 3.987847 3.475926 2.172357 1.100631 2.171804 11 H 3.475946 3.987847 3.395454 2.171789 1.100632 12 H 2.211511 3.512206 3.805840 3.394174 2.165712 13 H 1.126119 2.169965 3.260298 3.473821 2.985115 14 H 2.178420 1.122433 2.151866 3.391666 3.834220 15 C 2.727747 3.095908 2.915049 3.048440 2.706653 16 C 3.096136 2.727614 2.161932 2.706270 3.048419 17 C 4.319097 3.896541 2.830638 2.891969 3.398292 18 O 4.677580 4.677583 3.715667 3.312903 3.312896 19 C 3.896426 4.318911 3.768199 3.398453 2.892265 20 H 2.665664 3.348556 3.616286 3.895791 3.377756 21 H 3.349237 2.665912 2.399143 3.377549 3.895991 22 O 4.624427 5.305271 4.840474 4.269772 3.468224 23 O 5.305496 4.624661 3.373496 3.467841 4.269480 6 7 8 9 10 6 C 0.000000 7 H 2.151850 0.000000 8 H 3.260209 2.900710 0.000000 9 H 3.805922 4.173632 2.597684 0.000000 10 H 3.395447 4.932102 3.824384 2.506300 0.000000 11 H 2.172344 4.310883 4.504864 4.306484 2.508778 12 H 1.102357 2.496032 4.218095 4.888458 4.306469 13 H 2.120576 1.800933 2.259144 4.218073 4.504917 14 H 3.292909 2.288737 1.800942 2.496140 4.310903 15 C 2.162532 2.721159 4.194013 3.666253 3.864454 16 C 2.915416 3.260308 3.795739 2.560415 3.376187 17 C 3.768368 4.643819 4.845551 2.959072 3.082848 18 O 3.715740 4.982222 5.653416 4.113200 3.457125 19 C 2.830832 4.043002 5.350485 4.460726 3.901871 20 H 2.399544 2.231739 4.420270 4.402852 4.817585 21 H 3.616956 3.340540 3.667033 2.489619 4.054607 22 O 3.373588 4.723212 6.292755 5.603175 4.705298 23 O 4.840571 5.698556 5.437969 3.113677 3.316375 11 12 13 14 15 11 H 0.000000 12 H 2.506358 0.000000 13 H 3.824497 2.597892 0.000000 14 H 4.932122 4.173545 2.900656 0.000000 15 C 3.376670 2.560780 3.795978 3.259924 0.000000 16 C 3.864426 3.666436 4.194208 2.721142 1.408506 17 C 3.901574 4.460609 5.350642 4.043317 2.329818 18 O 3.457055 4.112899 5.653453 4.982284 2.360161 19 C 3.083297 2.958900 4.845560 4.643531 1.489193 20 H 4.055043 2.490030 3.666938 3.339619 1.092922 21 H 4.817727 4.403363 4.420890 2.232140 2.234798 22 O 3.317044 3.113364 5.437895 5.698169 2.503479 23 O 4.704778 5.602996 6.292913 4.723758 3.538352 16 17 18 19 20 16 C 0.000000 17 C 1.489253 0.000000 18 O 2.360201 1.408949 0.000000 19 C 2.329840 2.279237 1.408975 0.000000 20 H 2.234824 3.348746 3.343853 2.250535 0.000000 21 H 1.092940 2.250536 3.343791 3.348673 2.697810 22 O 3.538381 3.406992 2.234836 1.220571 2.931674 23 O 2.503508 1.220568 2.234836 3.407008 4.535519 21 22 23 21 H 0.000000 22 O 4.535449 0.000000 23 O 2.931653 4.439142 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2577841 0.8581708 0.6510036 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6279419666 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) = -0.515047969873E-01 A.U. after 15 cycles Convg = 0.6409D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.93D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.90D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55277 -1.45886 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68081 -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 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15825 0.16196 0.17501 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140046 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150315 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150393 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083348 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909890 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900627 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861281 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847280 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847279 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861266 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900621 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.207038 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206782 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678904 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258666 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678869 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826736 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826746 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265283 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265270 Mulliken atomic charges: 1 1 C -0.140046 2 C -0.140039 3 C -0.083424 4 C -0.150315 5 C -0.150393 6 C -0.083348 7 H 0.090110 8 H 0.099373 9 H 0.138719 10 H 0.152720 11 H 0.152721 12 H 0.138734 13 H 0.099379 14 H 0.090103 15 C -0.207038 16 C -0.206782 17 C 0.321096 18 O -0.258666 19 C 0.321131 20 H 0.173264 21 H 0.173254 22 O -0.265283 23 O -0.265270 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049443 2 C 0.049437 3 C 0.055295 4 C 0.002405 5 C 0.002328 6 C 0.055386 15 C -0.033773 16 C -0.033528 17 C 0.321096 18 O -0.258666 19 C 0.321131 22 O -0.265283 23 O -0.265270 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.041955 2 C -0.041856 3 C -0.066674 4 C -0.188790 5 C -0.189157 6 C -0.066095 7 H 0.036094 8 H 0.050488 9 H 0.098172 10 H 0.147459 11 H 0.147458 12 H 0.098130 13 H 0.050506 14 H 0.036078 15 C -0.151205 16 C -0.150407 17 C 1.114871 18 O -0.809765 19 C 1.115128 20 H 0.116823 21 H 0.116760 22 O -0.711065 23 O -0.710998 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044646 2 C 0.044710 3 C 0.031498 4 C -0.041331 5 C -0.041700 6 C 0.032035 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.034382 16 C -0.033647 17 C 1.114871 18 O -0.809765 19 C 1.115128 20 H 0.000000 21 H 0.000000 22 O -0.711065 23 O -0.710998 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= -0.0008 Z= -1.9276 Tot= 6.1662 N-N= 4.686279419666D+02 E-N=-8.394591384289D+02 KE=-4.711719090016D+01 Exact polarizability: 98.592 0.000 121.587 -0.859 -0.003 82.631 Approx polarizability: 66.331 0.001 116.021 -0.827 -0.006 72.231 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013468 -0.000002120 0.000001512 2 6 -0.000003147 -0.000000885 -0.000000605 3 6 0.000003481 -0.000003437 -0.000026916 4 6 0.000008070 0.000021278 0.000010267 5 6 0.000011378 -0.000022077 0.000012107 6 6 0.000036070 -0.000003694 -0.000051679 7 1 -0.000000347 -0.000001193 0.000001283 8 1 -0.000000343 0.000000855 0.000000231 9 1 -0.000000398 0.000000057 0.000001905 10 1 -0.000003392 -0.000000640 0.000001429 11 1 -0.000003793 0.000001974 0.000000258 12 1 -0.000007889 0.000006543 0.000007801 13 1 -0.000000053 -0.000000946 -0.000000059 14 1 0.000000658 0.000001228 0.000002733 15 6 -0.000040267 0.000037837 0.000034968 16 6 -0.000009453 -0.000035231 0.000015204 17 6 0.000005428 0.000000485 -0.000006676 18 8 0.000000400 0.000000194 0.000001202 19 6 0.000014339 0.000000433 -0.000002981 20 1 0.000003450 0.000001200 -0.000002220 21 1 0.000001596 0.000000443 -0.000002160 22 8 -0.000001812 -0.000001877 0.000000803 23 8 -0.000000509 -0.000000427 0.000001593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051679 RMS 0.000013567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2589 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484259 0.761609 -0.527038 2 6 0 -2.484175 -0.761489 -0.527377 3 6 0 -1.372596 -1.353346 0.271856 4 6 0 -0.926889 -0.694147 1.427633 5 6 0 -0.926965 0.693551 1.427946 6 6 0 -1.372849 1.353219 0.272549 7 1 0 -2.438749 1.144030 -1.581560 8 1 0 -3.455724 -1.130963 -0.095408 9 1 0 -1.231942 -2.443052 0.178313 10 1 0 -0.442316 -1.257566 2.239483 11 1 0 -0.442397 1.256632 2.240036 12 1 0 -1.231918 2.442889 0.179190 13 1 0 -3.455892 1.130779 -0.094983 14 1 0 -2.438691 -1.143423 -1.582078 15 6 0 0.183145 0.710622 -1.025439 16 6 0 0.183165 -0.710693 -1.025347 17 6 0 1.383763 -1.139535 -0.254892 18 8 0 2.071943 0.000153 0.205707 19 6 0 1.383592 1.139718 -0.255021 20 1 0 -0.209497 1.342624 -1.827798 21 1 0 -0.209041 -1.342739 -1.827915 22 8 0 1.867505 2.219457 0.046206 23 8 0 1.867817 -2.219192 0.046387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523098 0.000000 3 C 2.519337 1.491535 0.000000 4 C 2.892295 2.500348 1.403217 0.000000 5 C 2.500352 2.892289 2.392680 1.387698 0.000000 6 C 1.491501 2.519309 2.706564 2.392657 1.403180 7 H 1.122646 2.178157 3.287662 3.836647 3.397874 8 H 2.170685 1.125618 2.126913 2.984203 3.470458 9 H 3.512218 2.212180 1.102722 2.170836 3.390115 10 H 3.987511 3.474305 2.178566 1.100615 2.168026 11 H 3.474327 3.987511 3.398674 2.168011 1.100616 12 H 2.212198 3.512182 3.799970 3.390081 2.170845 13 H 1.125623 2.170686 3.262754 3.470529 2.984284 14 H 2.178148 1.122647 2.148883 3.397905 3.836669 15 C 2.714047 3.087033 2.891932 3.036959 2.692904 16 C 3.087255 2.713901 2.125119 2.692509 3.036929 17 C 4.318565 3.895909 2.814372 2.892814 3.395822 18 O 4.677148 4.677149 3.701511 3.311820 3.311815 19 C 3.895797 4.318378 3.753603 3.395984 2.893115 20 H 2.684045 3.360438 3.609653 3.906523 3.396458 21 H 3.361128 2.684304 2.400628 3.396259 3.906728 22 O 4.625125 5.305860 4.828467 4.266857 3.470829 23 O 5.306087 4.625358 3.361667 3.470445 4.266566 6 7 8 9 10 6 C 0.000000 7 H 2.148866 0.000000 8 H 3.262655 2.901461 0.000000 9 H 3.800054 4.173811 2.596480 0.000000 10 H 3.398664 4.934955 3.814233 2.505456 0.000000 11 H 2.178548 4.313084 4.498338 4.308335 2.514199 12 H 1.102705 2.498743 4.218190 4.885941 4.308323 13 H 2.126882 1.801296 2.261741 4.218165 4.498396 14 H 3.287686 2.287453 1.801305 2.498851 4.313105 15 C 2.125752 2.715040 4.183032 3.660212 3.863248 16 C 2.892309 3.259419 3.779276 2.540156 3.368889 17 C 3.753788 4.646108 4.842121 2.954443 3.093607 18 O 3.701601 4.984890 5.650239 4.109216 3.469814 19 C 2.814584 4.045988 5.347938 4.457021 3.911965 20 H 2.401033 2.251585 4.433711 4.404681 4.833009 21 H 3.610345 3.349076 3.686107 2.506385 4.074973 22 O 3.361770 4.727578 6.291433 5.600269 4.715446 23 O 4.828580 5.701578 5.435480 3.110631 3.327328 11 12 13 14 15 11 H 0.000000 12 H 2.505521 0.000000 13 H 3.814355 2.596702 0.000000 14 H 4.934978 4.173727 2.901404 0.000000 15 C 3.369385 2.540528 3.779533 3.259042 0.000000 16 C 3.863214 3.660389 4.183221 2.715020 1.421316 17 C 3.911667 4.456901 5.348098 4.046306 2.336302 18 O 3.469746 4.108913 5.650283 4.984953 2.363905 19 C 3.094061 2.954266 4.842138 4.645821 1.489543 20 H 4.075403 2.506776 3.686001 3.348150 1.094246 21 H 4.833157 4.405193 4.434342 2.252000 2.239212 22 O 3.327997 3.110310 5.435413 5.701192 2.502414 23 O 4.714927 5.600089 6.291595 4.728127 3.545525 16 17 18 19 20 16 C 0.000000 17 C 1.489611 0.000000 18 O 2.363954 1.408770 0.000000 19 C 2.336332 2.279253 1.408796 0.000000 20 H 2.239246 3.342697 3.338015 2.247828 0.000000 21 H 1.094268 2.247825 3.337943 3.342613 2.685363 22 O 3.545562 3.406977 2.234401 1.220961 2.931666 23 O 2.502446 1.220958 2.234400 3.406993 4.529276 21 22 23 21 H 0.000000 22 O 4.529195 0.000000 23 O 2.931641 4.438649 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2598694 0.8602904 0.6521008 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8274266175 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523916258934E-01 A.U. after 14 cycles Convg = 0.4099D-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=4.03D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.30D-03 Max=7.43D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=3.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.49D-04 Max=5.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.08D-05 Max=5.54D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.94D-06 Max=1.08D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.84D-06 Max=1.81D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.66D-07 Max=2.82D-06 LinEq1: Iter= 9 NonCon= 14 RMS=6.86D-08 Max=8.33D-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 -0.000423450 0.000066036 0.000067186 2 6 -0.000412031 -0.000069115 0.000065036 3 6 0.007523796 0.002183173 -0.008320147 4 6 0.000802155 0.002704704 0.002118795 5 6 0.000804964 -0.002706172 0.002120124 6 6 0.007546810 -0.002184335 -0.008339091 7 1 -0.000192194 -0.000037018 -0.000014815 8 1 0.000120892 -0.000051864 0.000183787 9 1 0.000080744 0.000096060 -0.000010636 10 1 -0.000643275 -0.000103914 0.000221348 11 1 -0.000643716 0.000105097 0.000220381 12 1 0.000073610 -0.000089136 -0.000005023 13 1 0.000120846 0.000051610 0.000183267 14 1 -0.000191355 0.000037101 -0.000013342 15 6 -0.007573732 0.004752795 0.006925880 16 6 -0.007549777 -0.004754654 0.006909339 17 6 -0.000490473 -0.000068584 -0.000096979 18 8 -0.000614044 -0.000000319 -0.001080708 19 6 -0.000480396 0.000068863 -0.000095207 20 1 0.000912719 -0.000586441 -0.000373914 21 1 0.000911571 0.000588817 -0.000373332 22 8 0.000157354 -0.000269276 -0.000146326 23 8 0.000158983 0.000266572 -0.000145624 ------------------------------------------------------------------- Cartesian Forces: Max 0.008339091 RMS 0.002819392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 0.25887 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484968 0.761680 -0.526940 2 6 0 -2.484876 -0.761565 -0.527279 3 6 0 -1.360172 -1.349628 0.258357 4 6 0 -0.925660 -0.689581 1.430887 5 6 0 -0.925730 0.688984 1.431191 6 6 0 -1.360391 1.349499 0.259015 7 1 0 -2.442586 1.143262 -1.582120 8 1 0 -3.453677 -1.132191 -0.091673 9 1 0 -1.230456 -2.442116 0.178011 10 1 0 -0.454349 -1.260451 2.245010 11 1 0 -0.454435 1.259530 2.245552 12 1 0 -1.230515 2.441981 0.178945 13 1 0 -3.453841 1.132002 -0.091228 14 1 0 -2.442498 -1.142662 -1.582633 15 6 0 0.170967 0.717678 -1.013560 16 6 0 0.171020 -0.717742 -1.013502 17 6 0 1.382874 -1.139527 -0.255163 18 8 0 2.071196 0.000152 0.204396 19 6 0 1.382710 1.139708 -0.255285 20 1 0 -0.194184 1.335589 -1.840627 21 1 0 -0.193732 -1.335674 -1.840753 22 8 0 1.867753 2.219208 0.046069 23 8 0 1.868064 -2.218943 0.046251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523245 0.000000 3 C 2.517832 1.492649 0.000000 4 C 2.893214 2.504147 1.413963 0.000000 5 C 2.504154 2.893206 2.391698 1.378565 0.000000 6 C 1.492625 2.517800 2.699126 2.391677 1.413933 7 H 1.122856 2.177807 3.282297 3.839087 3.404007 8 H 2.171313 1.125029 2.133674 2.984119 3.467897 9 H 3.512131 2.212523 1.103092 2.175771 3.386312 10 H 3.986995 3.472393 2.185237 1.100374 2.164440 11 H 3.472410 3.986993 3.402501 2.164432 1.100375 12 H 2.212541 3.512105 3.794656 3.386292 2.175779 13 H 1.125032 2.171320 3.265600 3.467953 2.984187 14 H 2.177800 1.122855 2.145579 3.404025 3.839095 15 C 2.700505 3.078658 2.869828 3.026267 2.679623 16 C 3.078914 2.700392 2.088409 2.679279 3.026263 17 C 4.318409 3.895689 2.798597 2.893880 3.393655 18 O 4.676902 4.676897 3.687697 3.310764 3.310753 19 C 3.895592 4.318222 3.739521 3.393824 2.894175 20 H 2.702377 3.371974 3.602173 3.916526 3.414389 21 H 3.372649 2.702620 2.401466 3.414203 3.916718 22 O 4.625896 5.306517 4.816758 4.264027 3.473283 23 O 5.306746 4.626119 3.349956 3.472903 4.263729 6 7 8 9 10 6 C 0.000000 7 H 2.145567 0.000000 8 H 3.265518 2.901968 0.000000 9 H 3.794705 4.173998 2.594484 0.000000 10 H 3.402488 4.937393 3.804275 2.504228 0.000000 11 H 2.185219 4.314781 4.492038 4.310350 2.519981 12 H 1.103085 2.501427 4.217865 4.884097 4.310343 13 H 2.133661 1.801533 2.264193 4.217849 4.492081 14 H 3.282299 2.285924 1.801542 2.501499 4.314796 15 C 2.088947 2.708328 4.172521 3.656245 3.862939 16 C 2.870192 3.258466 3.762973 2.521369 3.362071 17 C 3.739669 4.648235 4.839319 2.951926 3.104976 18 O 3.687751 4.987241 5.647485 4.106857 3.483045 19 C 2.798771 4.048875 5.345926 4.454867 3.922630 20 H 2.401818 2.271371 4.446692 4.406792 4.847632 21 H 3.602814 3.356986 3.705121 2.524761 4.094758 22 O 3.350023 4.731562 6.290347 5.598594 4.726048 23 O 4.816842 5.704184 5.433321 3.109339 3.338690 11 12 13 14 15 11 H 0.000000 12 H 2.504267 0.000000 13 H 3.804371 2.594652 0.000000 14 H 4.937401 4.173934 2.901930 0.000000 15 C 3.362521 2.521793 3.763189 3.258053 0.000000 16 C 3.862931 3.656512 4.172740 2.708310 1.435420 17 C 3.922340 4.454822 5.346076 4.049155 2.343735 18 O 3.482982 4.106637 5.647523 4.987277 2.368361 19 C 3.105422 2.951849 4.839338 4.647933 1.490440 20 H 4.095165 2.525223 3.705025 3.356070 1.095075 21 H 4.847777 4.407354 4.447310 2.271745 2.243548 22 O 3.339351 3.109107 5.433252 5.703780 2.501298 23 O 4.725538 5.598483 6.290501 4.732081 3.553460 16 17 18 19 20 16 C 0.000000 17 C 1.490493 0.000000 18 O 2.368400 1.408492 0.000000 19 C 2.343759 2.279234 1.408513 0.000000 20 H 2.243586 3.335717 3.331285 2.244610 0.000000 21 H 1.095093 2.244606 3.331211 3.335625 2.671263 22 O 3.553487 3.406897 2.233980 1.221230 2.931210 23 O 2.501327 1.221229 2.233978 3.406909 4.521932 21 22 23 21 H 0.000000 22 O 4.521837 0.000000 23 O 2.931203 4.438152 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617126 0.8622702 0.6531053 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0058064305 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.551140550343E-01 A.U. after 14 cycles Convg = 0.3817D-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=1.64D-03 Max=2.86D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.04D-04 Max=5.42D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.59D-05 Max=5.72D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.21D-06 Max=6.52D-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=4.14D-08 Max=4.15D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.07D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=7.07D-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 -0.000778560 0.000094628 0.000088171 2 6 -0.000776255 -0.000096967 0.000087906 3 6 0.015520804 0.004710281 -0.016371828 4 6 0.001435427 0.004617782 0.003679416 5 6 0.001437485 -0.004618904 0.003674425 6 6 0.015521465 -0.004704273 -0.016379370 7 1 -0.000418228 -0.000084686 -0.000052441 8 1 0.000250664 -0.000134267 0.000406207 9 1 0.000161193 0.000181603 -0.000038423 10 1 -0.001306577 -0.000267671 0.000510761 11 1 -0.001306799 0.000267617 0.000510480 12 1 0.000160787 -0.000182464 -0.000038560 13 1 0.000250748 0.000133760 0.000406933 14 1 -0.000417332 0.000084485 -0.000052450 15 6 -0.015182147 0.008528954 0.014310050 16 6 -0.015179687 -0.008528949 0.014301327 17 6 -0.001106766 -0.000093621 -0.000130485 18 8 -0.001238904 -0.000000993 -0.002280365 19 6 -0.001104261 0.000092364 -0.000128201 20 1 0.001648117 -0.000965102 -0.000959727 21 1 0.001648553 0.000966245 -0.000960426 22 8 0.000390682 -0.000516781 -0.000291773 23 8 0.000389591 0.000516960 -0.000291627 ------------------------------------------------------------------- Cartesian Forces: Max 0.016379370 RMS 0.005617869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.51767 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485553 0.761742 -0.526866 2 6 0 -2.485459 -0.761629 -0.527206 3 6 0 -1.347406 -1.345729 0.244932 4 6 0 -0.924512 -0.685759 1.433796 5 6 0 -0.924581 0.685161 1.434096 6 6 0 -1.347626 1.345605 0.245586 7 1 0 -2.446730 1.142450 -1.582686 8 1 0 -3.451199 -1.133588 -0.087532 9 1 0 -1.228874 -2.440827 0.177499 10 1 0 -0.467015 -1.263490 2.250513 11 1 0 -0.467102 1.262568 2.251054 12 1 0 -1.228931 2.440691 0.178428 13 1 0 -3.451364 1.133395 -0.087081 14 1 0 -2.446634 -1.141852 -1.583199 15 6 0 0.158592 0.724421 -1.001621 16 6 0 0.158645 -0.724486 -1.001568 17 6 0 1.381909 -1.139550 -0.255219 18 8 0 2.070444 0.000152 0.202958 19 6 0 1.381746 1.139730 -0.255340 20 1 0 -0.179476 1.327883 -1.851930 21 1 0 -0.179018 -1.327956 -1.852059 22 8 0 1.868013 2.218906 0.045884 23 8 0 1.868323 -2.218641 0.046065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523370 0.000000 3 C 2.516443 1.494167 0.000000 4 C 2.894184 2.507557 1.424008 0.000000 5 C 2.507563 2.894175 2.391110 1.370920 0.000000 6 C 1.494140 2.516407 2.691334 2.391089 1.423977 7 H 1.123033 2.177397 3.277154 3.841700 3.409843 8 H 2.172041 1.124420 2.140439 2.983142 3.465112 9 H 3.511669 2.212538 1.103556 2.179721 3.382814 10 H 3.986213 3.470116 2.191850 1.100047 2.161745 11 H 3.470131 3.986210 3.406270 2.161738 1.100048 12 H 2.212557 3.511643 3.788858 3.382796 2.179729 13 H 1.124423 2.172048 3.268474 3.465164 2.983207 14 H 2.177389 1.123031 2.142880 3.409859 3.841705 15 C 2.686687 3.069922 2.847358 3.015456 2.665994 16 C 3.070179 2.686576 2.051316 2.665657 3.015451 17 C 4.318097 3.895297 2.782413 2.894524 3.391644 18 O 4.676513 4.676505 3.673535 3.309863 3.309851 19 C 3.895203 4.317911 3.725058 3.391816 2.894818 20 H 2.719247 3.382087 3.592923 3.925025 3.430195 21 H 3.382761 2.719491 2.400587 3.430017 3.925215 22 O 4.626544 5.307046 4.804702 4.261639 3.475354 23 O 5.307275 4.626764 3.338029 3.474975 4.261339 6 7 8 9 10 6 C 0.000000 7 H 2.142867 0.000000 8 H 3.268391 2.902550 0.000000 9 H 3.788905 4.173883 2.591881 0.000000 10 H 3.406256 4.939760 3.793242 2.502786 0.000000 11 H 2.191830 4.316355 4.485018 4.312199 2.526058 12 H 1.103546 2.503994 4.217189 4.881519 4.312193 13 H 2.140423 1.801723 2.266983 4.217170 4.485057 14 H 3.277150 2.284302 1.801732 2.504064 4.316369 15 C 2.051850 2.701867 4.161532 3.651599 3.862583 16 C 2.847722 3.257473 3.746172 2.502246 3.355295 17 C 3.725206 4.650609 4.836019 2.949025 3.116500 18 O 3.673590 4.989812 5.644315 4.104208 3.496851 19 C 2.782586 4.052047 5.343547 4.452311 3.933533 20 H 2.400929 2.290702 4.458263 4.407153 4.860857 21 H 3.593561 3.364221 3.722701 2.541610 4.113173 22 O 3.338094 4.735821 6.288961 5.596529 4.737069 23 O 4.804788 5.706965 5.430700 3.107937 3.350479 11 12 13 14 15 11 H 0.000000 12 H 2.502826 0.000000 13 H 3.793333 2.592050 0.000000 14 H 4.939766 4.173817 2.902516 0.000000 15 C 3.355740 2.502662 3.746388 3.257056 0.000000 16 C 3.862576 3.651863 4.161751 2.701846 1.448907 17 C 3.933245 4.452265 5.343694 4.052318 2.351172 18 O 3.496789 4.103987 5.644353 4.989842 2.372921 19 C 3.116945 2.948947 4.836042 4.650304 1.491819 20 H 4.113572 2.542056 3.722602 3.363304 1.096122 21 H 4.861002 4.407708 4.458883 2.291071 2.247103 22 O 3.351137 3.107703 5.430633 5.706556 2.500574 23 O 4.736560 5.596417 6.289112 4.736332 3.561241 16 17 18 19 20 16 C 0.000000 17 C 1.491874 0.000000 18 O 2.372964 1.408165 0.000000 19 C 2.351199 2.279280 1.408183 0.000000 20 H 2.247145 3.328008 3.323789 2.240964 0.000000 21 H 1.096142 2.240956 3.323709 3.327908 2.655839 22 O 3.561271 3.406786 2.233500 1.221397 2.930500 23 O 2.500606 1.221396 2.233497 3.406796 4.513723 21 22 23 21 H 0.000000 22 O 4.513618 0.000000 23 O 2.930495 4.437547 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636624 0.8643287 0.6541351 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2028838897 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.594945639822E-01 A.U. after 13 cycles Convg = 0.7838D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.41D-01 Max=3.53D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.63D-02 Max=2.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.61D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.40D-03 Max=1.79D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.11D-04 Max=4.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.69D-05 Max=6.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.35D-06 Max=8.53D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.16D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 43 RMS=1.88D-07 Max=1.60D-06 LinEq1: Iter= 9 NonCon= 6 RMS=4.27D-08 Max=4.58D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-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 -0.000869138 0.000103286 0.000080251 2 6 -0.000865977 -0.000106028 0.000079969 3 6 0.022478383 0.007004098 -0.022948902 4 6 0.001862341 0.005476439 0.004525212 5 6 0.001863799 -0.005478175 0.004520223 6 6 0.022471113 -0.006994951 -0.022952065 7 1 -0.000637926 -0.000123535 -0.000079482 8 1 0.000411179 -0.000215739 0.000638945 9 1 0.000245686 0.000268166 -0.000094263 10 1 -0.001914289 -0.000422731 0.000743673 11 1 -0.001914460 0.000422506 0.000743672 12 1 0.000246291 -0.000268001 -0.000095222 13 1 0.000410949 0.000215029 0.000639543 14 1 -0.000637196 0.000123371 -0.000079448 15 6 -0.021675401 0.011262135 0.020530324 16 6 -0.021679814 -0.011265196 0.020524896 17 6 -0.001771971 -0.000108447 0.000135508 18 8 -0.001751722 -0.000001224 -0.003509059 19 6 -0.001768427 0.000106859 0.000137021 20 1 0.002139674 -0.001316619 -0.001266422 21 1 0.002140555 0.001318382 -0.001266318 22 8 0.000608847 -0.000793891 -0.000503934 23 8 0.000607504 0.000794265 -0.000504121 ------------------------------------------------------------------- Cartesian Forces: Max 0.022952065 RMS 0.007947873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 0.77647 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485965 0.761789 -0.526830 2 6 0 -2.485869 -0.761677 -0.527171 3 6 0 -1.334266 -1.341593 0.231645 4 6 0 -0.923477 -0.682694 1.436248 5 6 0 -0.923546 0.682095 1.436546 6 6 0 -1.334492 1.341473 0.232298 7 1 0 -2.451277 1.141628 -1.583254 8 1 0 -3.448168 -1.135165 -0.082847 9 1 0 -1.227021 -2.439147 0.176618 10 1 0 -0.480308 -1.266686 2.255904 11 1 0 -0.480397 1.265763 2.256446 12 1 0 -1.227073 2.439012 0.177540 13 1 0 -3.448335 1.134966 -0.082392 14 1 0 -2.451177 -1.141030 -1.583767 15 6 0 0.146020 0.730700 -0.989546 16 6 0 0.146070 -0.730768 -0.989495 17 6 0 1.380799 -1.139592 -0.255034 18 8 0 2.069684 0.000151 0.201362 19 6 0 1.380639 1.139771 -0.255155 20 1 0 -0.165831 1.319690 -1.861362 21 1 0 -0.165367 -1.319751 -1.861490 22 8 0 1.868289 2.218549 0.045639 23 8 0 1.868599 -2.218283 0.045821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523466 0.000000 3 C 2.515135 1.496092 0.000000 4 C 2.895095 2.510442 1.433166 0.000000 5 C 2.510449 2.895085 2.390772 1.364789 0.000000 6 C 1.496061 2.515095 2.683066 2.390750 1.433133 7 H 1.123171 2.176943 3.272301 3.844440 3.415308 8 H 2.172876 1.123804 2.147114 2.981014 3.461893 9 H 3.510807 2.212221 1.104153 2.182644 3.379596 10 H 3.985094 3.467393 2.198291 1.099673 2.159989 11 H 3.467408 3.985091 3.409870 2.159983 1.099675 12 H 2.212244 3.510783 3.782511 3.379581 2.182655 13 H 1.123808 2.172884 3.271276 3.461945 2.981078 14 H 2.176935 1.123169 2.140896 3.415323 3.844442 15 C 2.672530 3.060690 2.824350 3.004328 2.651840 16 C 3.060945 2.672415 2.013873 2.651504 3.004319 17 C 4.317520 3.894611 2.765726 2.894630 3.389689 18 O 4.675927 4.675918 3.658972 3.309114 3.309102 19 C 3.894522 4.317335 3.710101 3.389864 2.894924 20 H 2.734090 3.390388 3.581667 3.931641 3.443379 21 H 3.391061 2.734334 2.397502 3.443204 3.931827 22 O 4.627029 5.307406 4.792241 4.259691 3.477018 23 O 5.307635 4.627247 3.325878 3.476639 4.259388 6 7 8 9 10 6 C 0.000000 7 H 2.140882 0.000000 8 H 3.271189 2.903240 0.000000 9 H 3.782557 4.173476 2.588665 0.000000 10 H 3.409855 4.942047 3.780905 2.501135 0.000000 11 H 2.198269 4.317763 4.477098 4.313871 2.532449 12 H 1.104141 2.506446 4.216136 4.878159 4.313868 13 H 2.147093 1.801876 2.270131 4.216113 4.477136 14 H 3.272293 2.282658 1.801884 2.506515 4.317776 15 C 2.014413 2.695793 4.149909 3.645971 3.861966 16 C 2.824716 3.256474 3.728819 2.482691 3.348458 17 C 3.710254 4.653271 4.832038 2.945486 3.128048 18 O 3.659032 4.992686 5.640604 4.101104 3.511194 19 C 2.765905 4.055543 5.340637 4.449154 3.944563 20 H 2.397844 2.309180 4.468016 4.405489 4.872383 21 H 3.582306 3.370636 3.738238 2.556176 4.129762 22 O 3.325945 4.740433 6.287179 5.593946 4.748478 23 O 4.792331 5.710010 5.427496 3.106244 3.362644 11 12 13 14 15 11 H 0.000000 12 H 2.501178 0.000000 13 H 3.780996 2.588842 0.000000 14 H 4.942051 4.173408 2.903207 0.000000 15 C 3.348903 2.483104 3.729041 3.256057 0.000000 16 C 3.861959 3.646230 4.150126 2.695768 1.461468 17 C 3.944276 4.449104 5.340782 4.055807 2.358428 18 O 3.511133 4.100881 5.640643 4.992712 2.377488 19 C 3.128493 2.945406 4.832066 4.652965 1.493637 20 H 4.130158 2.556607 3.738140 3.369720 1.097371 21 H 4.872527 4.406037 4.468636 2.309545 2.249800 22 O 3.363301 3.106006 5.427434 5.709600 2.500303 23 O 4.747970 5.593831 6.287330 4.740939 3.568721 16 17 18 19 20 16 C 0.000000 17 C 1.493696 0.000000 18 O 2.377536 1.407791 0.000000 19 C 2.358460 2.279364 1.407809 0.000000 20 H 2.249846 3.319702 3.315651 2.236927 0.000000 21 H 1.097392 2.236914 3.315563 3.319593 2.639441 22 O 3.568755 3.406636 2.232958 1.221492 2.929548 23 O 2.500338 1.221490 2.232953 3.406644 4.504832 21 22 23 21 H 0.000000 22 O 4.504717 0.000000 23 O 2.929542 4.436833 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2657952 0.8665061 0.6552085 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4262641155 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.651821345681E-01 A.U. after 13 cycles Convg = 0.7510D-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=9.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.39D-04 Max=2.26D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.37D-05 Max=4.97D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.66D-06 Max=6.69D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.06D-07 Max=7.17D-06 LinEq1: Iter= 8 NonCon= 34 RMS=1.02D-07 Max=6.66D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.32D-08 Max=1.02D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.90D-09 Max=1.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000650240 0.000091651 0.000022027 2 6 -0.000645785 -0.000094564 0.000021570 3 6 0.028145371 0.009020022 -0.027755396 4 6 0.002041006 0.005393295 0.004587244 5 6 0.002041767 -0.005395275 0.004583099 6 6 0.028132342 -0.009007571 -0.027755744 7 1 -0.000847939 -0.000146415 -0.000096223 8 1 0.000600876 -0.000293476 0.000880631 9 1 0.000358537 0.000375076 -0.000192795 10 1 -0.002426867 -0.000550839 0.000892953 11 1 -0.002427078 0.000550443 0.000893123 12 1 0.000359431 -0.000374748 -0.000194034 13 1 0.000600329 0.000292530 0.000881029 14 1 -0.000847366 0.000146248 -0.000096193 15 6 -0.026762281 0.012738015 0.025436463 16 6 -0.026771034 -0.012743101 0.025433844 17 6 -0.002533401 -0.000126049 0.000670138 18 8 -0.002151709 -0.000001467 -0.004734640 19 6 -0.002528504 0.000124002 0.000670844 20 1 0.002357651 -0.001611107 -0.001290103 21 1 0.002358425 0.001612954 -0.001289616 22 8 0.000798959 -0.001094892 -0.000783891 23 8 0.000797511 0.001095269 -0.000784328 ------------------------------------------------------------------- Cartesian Forces: Max 0.028145371 RMS 0.009729373 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.03527 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486160 0.761821 -0.526837 2 6 0 -2.486062 -0.761711 -0.527177 3 6 0 -1.320789 -1.337218 0.218523 4 6 0 -0.922565 -0.680296 1.438216 5 6 0 -0.922633 0.679696 1.438512 6 6 0 -1.321021 1.337105 0.219176 7 1 0 -2.456239 1.140846 -1.583803 8 1 0 -3.444520 -1.136902 -0.077561 9 1 0 -1.224767 -2.437067 0.175257 10 1 0 -0.494120 -1.270003 2.261064 11 1 0 -0.494210 1.269077 2.261607 12 1 0 -1.224815 2.436934 0.176172 13 1 0 -3.444691 1.136698 -0.077105 14 1 0 -2.456137 -1.140249 -1.584316 15 6 0 0.133304 0.736478 -0.977326 16 6 0 0.133349 -0.736548 -0.977276 17 6 0 1.379496 -1.139643 -0.254593 18 8 0 2.068917 0.000151 0.199595 19 6 0 1.379339 1.139821 -0.254713 20 1 0 -0.153571 1.311179 -1.868786 21 1 0 -0.153104 -1.311231 -1.868911 22 8 0 1.868582 2.218139 0.045328 23 8 0 1.868891 -2.217873 0.045509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523532 0.000000 3 C 2.513884 1.498378 0.000000 4 C 2.895852 2.512751 1.441450 0.000000 5 C 2.512758 2.895841 2.390574 1.359992 0.000000 6 C 1.498344 2.513840 2.674323 2.390550 1.441416 7 H 1.123269 2.176481 3.267786 3.847247 3.420379 8 H 2.173811 1.123195 2.153608 2.977638 3.458095 9 H 3.509548 2.211582 1.104880 2.184636 3.376582 10 H 3.983581 3.464170 2.204511 1.099272 2.159060 11 H 3.464187 3.983577 3.413239 2.159055 1.099273 12 H 2.211609 3.509526 3.775610 3.376571 2.184651 13 H 1.123198 2.173820 3.273930 3.458147 2.977704 14 H 2.176473 1.123267 2.139635 3.420394 3.847249 15 C 2.658039 3.050947 2.800831 2.992816 2.637139 16 C 3.051201 2.657919 1.976172 2.636801 2.992804 17 C 4.316593 3.893542 2.748529 2.894147 3.387683 18 O 4.675101 4.675090 3.644039 3.308497 3.308485 19 C 3.893458 4.316408 3.694640 3.387860 2.894443 20 H 2.746559 3.396660 3.568369 3.936189 3.453758 21 H 3.397331 2.746801 2.391975 3.453583 3.936370 22 O 4.627311 5.307559 4.779398 4.258117 3.478311 23 O 5.307789 4.627525 3.313540 3.477931 4.257813 6 7 8 9 10 6 C 0.000000 7 H 2.139620 0.000000 8 H 3.273838 2.904067 0.000000 9 H 3.775655 4.172802 2.584888 0.000000 10 H 3.413222 4.944199 3.767192 2.499294 0.000000 11 H 2.204488 4.318933 4.468196 4.315330 2.539080 12 H 1.104866 2.508737 4.214709 4.874001 4.315330 13 H 2.153583 1.801997 2.273600 4.214682 4.468233 14 H 3.267776 2.281095 1.802005 2.508805 4.318945 15 C 1.976722 2.690178 4.137627 3.639257 3.860932 16 C 2.801201 3.255526 3.710919 2.462636 3.341427 17 C 3.694798 4.656210 4.827265 2.941134 3.139420 18 O 3.644107 4.995872 5.636284 4.097436 3.525919 19 C 2.748715 4.059327 5.337084 4.445264 3.955532 20 H 2.392320 2.326479 4.475705 4.401695 4.882021 21 H 3.569009 3.376152 3.751366 2.567994 4.144235 22 O 3.313610 4.745387 6.284939 5.590763 4.760145 23 O 4.779495 5.713353 5.423651 3.104127 3.375050 11 12 13 14 15 11 H 0.000000 12 H 2.499342 0.000000 13 H 3.767285 2.585075 0.000000 14 H 4.944202 4.172734 2.904034 0.000000 15 C 3.341874 2.463046 3.711148 3.255110 0.000000 16 C 3.860923 3.639511 4.137841 2.690150 1.473026 17 C 3.955246 4.445211 5.337229 4.059587 2.365411 18 O 3.525860 4.097211 5.636327 4.995895 2.382000 19 C 3.139866 2.941051 4.827299 4.655903 1.495814 20 H 4.144629 2.568412 3.751271 3.375238 1.098762 21 H 4.882164 4.402235 4.476323 2.326842 2.251680 22 O 3.375707 3.103884 5.423594 5.712941 2.500466 23 O 4.759639 5.590646 6.285088 4.745890 3.575842 16 17 18 19 20 16 C 0.000000 17 C 1.495875 0.000000 18 O 2.382053 1.407380 0.000000 19 C 2.365449 2.279464 1.407396 0.000000 20 H 2.251732 3.310958 3.307031 2.232579 0.000000 21 H 1.098785 2.232561 3.306934 3.310841 2.622410 22 O 3.575881 3.406443 2.232354 1.221537 2.928397 23 O 2.500504 1.221535 2.232349 3.406450 4.495452 21 22 23 21 H 0.000000 22 O 4.495328 0.000000 23 O 2.928390 4.436012 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2681426 0.8688206 0.6563349 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6795627092 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.718526795253E-01 A.U. after 13 cycles Convg = 0.4253D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.30D-01 Max=3.10D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.35D-02 Max=2.10D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.00D-03 Max=4.45D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.13D-03 Max=9.56D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.10D-04 Max=1.76D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.73D-05 Max=3.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.90D-06 Max=5.34D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.73D-07 Max=7.40D-06 LinEq1: Iter= 8 NonCon= 29 RMS=1.54D-07 Max=1.93D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.58D-08 Max=2.16D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.56D-09 Max=4.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184196 0.000067510 -0.000069097 2 6 -0.000178433 -0.000070531 -0.000069754 3 6 0.032692037 0.010772065 -0.031160217 4 6 0.002034149 0.004813706 0.004092448 5 6 0.002034168 -0.004815687 0.004089318 6 6 0.032674847 -0.010757081 -0.031158825 7 1 -0.001042374 -0.000152418 -0.000102466 8 1 0.000808095 -0.000362389 0.001121966 9 1 0.000496801 0.000490739 -0.000323033 10 1 -0.002843289 -0.000650748 0.000965587 11 1 -0.002843558 0.000650215 0.000965915 12 1 0.000497724 -0.000490241 -0.000324358 13 1 0.000807246 0.000361211 0.001122178 14 1 -0.001041927 0.000152224 -0.000102443 15 6 -0.030644344 0.013285717 0.029293557 16 6 -0.030655968 -0.013292115 0.029292933 17 6 -0.003382603 -0.000137231 0.001375220 18 8 -0.002466977 -0.000001732 -0.005923072 19 6 -0.003376503 0.000134708 0.001375250 20 1 0.002354128 -0.001833988 -0.001119136 21 1 0.002354649 0.001835773 -0.001118318 22 8 0.000953942 -0.001399045 -0.001111515 23 8 0.000952384 0.001399339 -0.001112139 ------------------------------------------------------------------- Cartesian Forces: Max 0.032692037 RMS 0.011078891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.29408 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486113 0.761839 -0.526882 2 6 0 -2.486012 -0.761731 -0.527223 3 6 0 -1.307031 -1.332629 0.205580 4 6 0 -0.921775 -0.678442 1.439707 5 6 0 -0.921843 0.677841 1.440003 6 6 0 -1.307270 1.332523 0.206234 7 1 0 -2.461585 1.140148 -1.584308 8 1 0 -3.440237 -1.138768 -0.071675 9 1 0 -1.222047 -2.434614 0.173377 10 1 0 -0.508329 -1.273396 2.265888 11 1 0 -0.508420 1.272467 2.266433 12 1 0 -1.222090 2.434484 0.174286 13 1 0 -3.440413 1.138558 -0.071219 14 1 0 -2.461482 -1.139553 -1.584821 15 6 0 0.120503 0.741770 -0.964969 16 6 0 0.120543 -0.741842 -0.964919 17 6 0 1.377976 -1.139695 -0.253893 18 8 0 2.068142 0.000150 0.197659 19 6 0 1.377821 1.139872 -0.254014 20 1 0 -0.142886 1.302520 -1.874217 21 1 0 -0.142417 -1.302564 -1.874339 22 8 0 1.868885 2.217678 0.044944 23 8 0 1.869194 -2.217412 0.045125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523570 0.000000 3 C 2.512675 1.500974 0.000000 4 C 2.896384 2.514476 1.448949 0.000000 5 C 2.514484 2.896372 2.390431 1.356283 0.000000 6 C 1.500936 2.512626 2.665152 2.390406 1.448912 7 H 1.123329 2.176044 3.263637 3.850059 3.425053 8 H 2.174828 1.122598 2.159867 2.973017 3.453628 9 H 3.507925 2.210653 1.105726 2.185840 3.373698 10 H 3.981630 3.460419 2.210498 1.098855 2.158797 11 H 3.460436 3.981626 3.416346 2.158792 1.098856 12 H 2.210685 3.507905 3.768200 3.373690 2.185859 13 H 1.122602 2.174837 3.276385 3.453682 2.973086 14 H 2.176036 1.123327 2.139058 3.425068 3.850060 15 C 2.643249 3.040733 2.776899 2.980908 2.621920 16 C 3.040985 2.643124 1.938315 2.621579 2.980893 17 C 4.315268 3.892039 2.730861 2.893076 3.385541 18 O 4.674009 4.673995 3.628795 3.307986 3.307974 19 C 3.891960 4.315083 3.678711 3.385719 2.893375 20 H 2.756512 3.400847 3.553139 3.938651 3.461366 21 H 3.401516 2.756748 2.383965 3.461189 3.938828 22 O 4.627359 5.307483 4.766227 4.256836 3.479289 23 O 5.307714 4.627571 3.301059 3.478907 4.256532 6 7 8 9 10 6 C 0.000000 7 H 2.139040 0.000000 8 H 3.276287 2.905044 0.000000 9 H 3.768244 4.171911 2.580627 0.000000 10 H 3.416327 4.946151 3.752121 2.497283 0.000000 11 H 2.210473 4.319788 4.458291 4.316549 2.545862 12 H 1.105710 2.510838 4.212932 4.869098 4.316552 13 H 2.159838 1.802095 2.277326 4.212901 4.458329 14 H 3.263623 2.279701 1.802103 2.510905 4.319800 15 C 1.938876 2.685045 4.124714 3.631486 3.859373 16 C 2.777272 3.254676 3.692505 2.442077 3.334088 17 C 3.678875 4.659391 4.821658 2.935897 3.150447 18 O 3.628870 4.999343 5.631333 4.093166 3.540860 19 C 2.731054 4.063339 5.332835 4.440599 3.966273 20 H 2.384317 2.342387 4.481247 4.395839 4.889720 21 H 3.553779 3.380755 3.761921 2.576874 4.156467 22 O 3.301132 4.750632 6.282206 5.586965 4.771932 23 O 4.766332 5.716985 5.419149 3.101515 3.387561 11 12 13 14 15 11 H 0.000000 12 H 2.497336 0.000000 13 H 3.752217 2.580823 0.000000 14 H 4.946154 4.171844 2.905010 0.000000 15 C 3.334538 2.442486 3.692743 3.254264 0.000000 16 C 3.859362 3.631735 4.124925 2.685014 1.483612 17 C 3.965987 4.440544 5.332980 4.063595 2.372083 18 O 3.540803 4.092939 5.631380 4.999364 2.386420 19 C 3.150895 2.935813 4.821700 4.659084 1.498263 20 H 4.156862 2.577283 3.761830 3.379845 1.100248 21 H 4.889860 4.396372 4.481863 2.342745 2.252860 22 O 3.388217 3.101268 5.419099 5.716573 2.501014 23 O 4.771427 5.586847 6.282356 4.751132 3.582593 16 17 18 19 20 16 C 0.000000 17 C 1.498327 0.000000 18 O 2.386479 1.406938 0.000000 19 C 2.372126 2.279567 1.406953 0.000000 20 H 2.252917 3.301952 3.298103 2.228019 0.000000 21 H 1.100273 2.227995 3.298000 3.301828 2.605084 22 O 3.582637 3.406207 2.231693 1.221551 2.927101 23 O 2.501055 1.221549 2.231687 3.406213 4.485785 21 22 23 21 H 0.000000 22 O 4.485653 0.000000 23 O 2.927091 4.435090 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707120 0.8712771 0.6575174 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9637645291 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.792698026165E-01 A.U. after 13 cycles Convg = 0.3306D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.27D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.27D-02 Max=1.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.63D-03 Max=4.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=9.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.98D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.63D-05 Max=3.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.13D-06 Max=6.71D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.17D-06 Max=9.43D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.81D-07 Max=2.05D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.55D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.87D-09 Max=1.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000449864 0.000037895 -0.000171509 2 6 0.000456813 -0.000041004 -0.000172367 3 6 0.036343527 0.012272147 -0.033589375 4 6 0.001914753 0.004084997 0.003288301 5 6 0.001914058 -0.004086831 0.003286097 6 6 0.036324066 -0.012255527 -0.033587585 7 1 -0.001216660 -0.000143541 -0.000098813 8 1 0.001021612 -0.000419791 0.001354122 9 1 0.000648892 0.000603791 -0.000468350 10 1 -0.003176865 -0.000726326 0.000977515 11 1 -0.003177206 0.000725687 0.000977983 12 1 0.000649707 -0.000603136 -0.000469663 13 1 0.001020491 0.000418396 0.001354177 14 1 -0.001216300 0.000143302 -0.000098795 15 6 -0.033596906 0.013294131 0.032378632 16 6 -0.033609776 -0.013301018 0.032378830 17 6 -0.004283448 -0.000137163 0.002163961 18 8 -0.002728214 -0.000001999 -0.007051219 19 6 -0.004276391 0.000134190 0.002163493 20 1 0.002200454 -0.001989626 -0.000841046 21 1 0.002200686 0.001991278 -0.000839982 22 8 0.001069266 -0.001691783 -0.001466827 23 8 0.001067576 0.001691931 -0.001467580 ------------------------------------------------------------------- Cartesian Forces: Max 0.036343527 RMS 0.012121293 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 1.55288 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485814 0.761845 -0.526963 2 6 0 -2.485711 -0.761738 -0.527304 3 6 0 -1.293054 -1.327860 0.192817 4 6 0 -0.921100 -0.677010 1.440758 5 6 0 -0.921169 0.676409 1.441052 6 6 0 -1.293301 1.327760 0.193471 7 1 0 -2.467266 1.139567 -1.584746 8 1 0 -3.435330 -1.140727 -0.065223 9 1 0 -1.218847 -2.431836 0.170990 10 1 0 -0.522827 -1.276827 2.270303 11 1 0 -0.522920 1.275895 2.270851 12 1 0 -1.218887 2.431709 0.171894 13 1 0 -3.435511 1.140510 -0.064767 14 1 0 -2.467161 -1.138972 -1.585259 15 6 0 0.107671 0.746624 -0.952490 16 6 0 0.107706 -0.746699 -0.952440 17 6 0 1.376230 -1.139743 -0.252946 18 8 0 2.067354 0.000149 0.195559 19 6 0 1.376078 1.139919 -0.253066 20 1 0 -0.133826 1.293849 -1.877796 21 1 0 -0.133355 -1.293886 -1.877912 22 8 0 1.869192 2.217171 0.044487 23 8 0 1.869501 -2.216905 0.044668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523583 0.000000 3 C 2.511499 1.503828 0.000000 4 C 2.896646 2.515641 1.455786 0.000000 5 C 2.515650 2.896633 2.390290 1.353419 0.000000 6 C 1.503786 2.511445 2.655620 2.390263 1.455747 7 H 1.123353 2.175657 3.259862 3.852824 3.429342 8 H 2.175906 1.122020 2.165860 2.967215 3.448457 9 H 3.505987 2.209477 1.106682 2.186407 3.370884 10 H 3.979221 3.456130 2.216259 1.098430 2.159042 11 H 3.456149 3.979217 3.419192 2.159037 1.098432 12 H 2.209513 3.505969 3.760359 3.370879 2.186430 13 H 1.122024 2.175916 3.278616 3.448513 2.967288 14 H 2.175648 1.123351 2.139102 3.429357 3.852824 15 C 2.628206 3.030110 2.752680 2.968626 2.606240 16 C 3.030360 2.628075 1.900392 2.605896 2.968607 17 C 4.313526 3.890083 2.712779 2.891449 3.383205 18 O 4.672639 4.672623 3.613304 3.307556 3.307545 19 C 3.890008 4.313341 3.662378 3.383386 2.891751 20 H 2.763987 3.403032 3.536185 3.939147 3.466395 21 H 3.403697 2.764218 2.373599 3.466215 3.939319 22 O 4.627159 5.307167 4.752794 4.255771 3.480008 23 O 5.307399 4.627367 3.288480 3.479626 4.255466 6 7 8 9 10 6 C 0.000000 7 H 2.139081 0.000000 8 H 3.278512 2.906173 0.000000 9 H 3.760401 4.170861 2.575958 0.000000 10 H 3.419171 4.947849 3.735757 2.495116 0.000000 11 H 2.216232 4.320266 4.447408 4.317522 2.552722 12 H 1.106664 2.512740 4.210836 4.863545 4.317529 13 H 2.165828 1.802176 2.281237 4.210801 4.447448 14 H 3.259846 2.278539 1.802183 2.512806 4.320277 15 C 1.900965 2.680383 4.111228 3.622771 3.857237 16 C 2.753056 3.253966 3.673625 2.421059 3.326361 17 C 3.662548 4.662768 4.815221 2.929787 3.161011 18 O 3.613386 5.003053 5.625757 4.088310 3.555878 19 C 2.712981 4.067513 5.327878 4.435188 3.976668 20 H 2.373959 2.356825 4.484698 4.388112 4.895551 21 H 3.536825 3.384491 3.769925 2.582871 4.166493 22 O 3.288558 4.756102 6.278971 5.582585 4.783726 23 O 4.752905 5.720878 5.414007 3.098393 3.400063 11 12 13 14 15 11 H 0.000000 12 H 2.495175 0.000000 13 H 3.735857 2.576164 0.000000 14 H 4.947852 4.170796 2.906138 0.000000 15 C 3.326815 2.421468 3.673872 3.253556 0.000000 16 C 3.857224 3.623017 4.111437 2.680351 1.493323 17 C 3.976383 4.435131 5.328022 4.067765 2.378442 18 O 3.555824 4.088083 5.625808 5.003073 2.390732 19 C 3.161462 2.929702 4.815272 4.662463 1.500910 20 H 4.166891 2.583275 3.769842 3.383585 1.101802 21 H 4.895689 4.388638 4.485311 2.357179 2.253482 22 O 3.400719 3.098143 5.413964 5.720466 2.501885 23 O 4.783222 5.582467 6.279121 4.756599 3.588994 16 17 18 19 20 16 C 0.000000 17 C 1.500976 0.000000 18 O 2.390796 1.406472 0.000000 19 C 2.378490 2.279662 1.406486 0.000000 20 H 2.253543 3.292837 3.289020 2.223342 0.000000 21 H 1.101827 2.223314 3.288911 3.292707 2.587735 22 O 3.589042 3.405929 2.230981 1.221545 2.925710 23 O 2.501929 1.221543 2.230974 3.405933 4.476001 21 22 23 21 H 0.000000 22 O 4.475862 0.000000 23 O 2.925698 4.434077 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2734926 0.8738713 0.6587549 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2779209099 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.872653940221E-01 A.U. after 12 cycles Convg = 0.8468D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.24D-01 Max=2.82D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.21D-02 Max=2.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.26D-03 Max=3.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.95D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.66D-05 Max=3.65D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.48D-06 Max=7.53D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.24D-06 Max=8.97D-06 LinEq1: Iter= 8 NonCon= 23 RMS=1.78D-07 Max=1.77D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.37D-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 92.48 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 0.001184508 0.000007002 -0.000270982 2 6 0.001192422 -0.000010213 -0.000272019 3 6 0.039242961 0.013518179 -0.035312625 4 6 0.001731985 0.003382659 0.002347305 5 6 0.001730671 -0.003384267 0.002345773 6 6 0.039223783 -0.013501111 -0.035312343 7 1 -0.001368424 -0.000122968 -0.000086271 8 1 0.001233336 -0.000465105 0.001570961 9 1 0.000803484 0.000706687 -0.000614835 10 1 -0.003442262 -0.000782499 0.000944377 11 1 -0.003442685 0.000781785 0.000944955 12 1 0.000804141 -0.000705920 -0.000616097 13 1 0.001231998 0.000463519 0.001570903 14 1 -0.001368102 0.000122668 -0.000086254 15 6 -0.035802543 0.013023370 0.034853792 16 6 -0.035814477 -0.013029645 0.034853040 17 6 -0.005195194 -0.000126929 0.002975733 18 8 -0.002960209 -0.000002252 -0.008106079 19 6 -0.005187509 0.000123575 0.002974996 20 1 0.001958428 -0.002090133 -0.000518228 21 1 0.001958398 0.002091635 -0.000517039 22 8 0.001143580 -0.001965152 -0.001834118 23 8 0.001141713 0.001965117 -0.001834944 ------------------------------------------------------------------- Cartesian Forces: Max 0.039242961 RMS 0.012930041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 1.81170 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485263 0.761840 -0.527073 2 6 0 -2.485157 -0.761734 -0.527414 3 6 0 -1.278917 -1.322950 0.180229 4 6 0 -0.920533 -0.675898 1.441411 5 6 0 -0.920603 0.675296 1.441705 6 6 0 -1.279170 1.322856 0.180883 7 1 0 -2.473234 1.139121 -1.585097 8 1 0 -3.429818 -1.142749 -0.058243 9 1 0 -1.215184 -2.428788 0.168136 10 1 0 -0.537550 -1.280276 2.274271 11 1 0 -0.537645 1.279341 2.274822 12 1 0 -1.215222 2.428664 0.169035 13 1 0 -3.430005 1.142525 -0.057787 14 1 0 -2.473127 -1.138528 -1.585609 15 6 0 0.094855 0.751101 -0.939904 16 6 0 0.094887 -0.751178 -0.939855 17 6 0 1.374260 -1.139785 -0.251766 18 8 0 2.066550 0.000149 0.193304 19 6 0 1.374111 1.139960 -0.251887 20 1 0 -0.126327 1.285250 -1.879725 21 1 0 -0.125857 -1.285281 -1.879837 22 8 0 1.869497 2.216622 0.043958 23 8 0 1.869805 -2.216356 0.044139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523574 0.000000 3 C 2.510358 1.506897 0.000000 4 C 2.896618 2.516284 1.462086 0.000000 5 C 2.516294 2.896604 2.390125 1.351193 0.000000 6 C 1.506851 2.510299 2.645806 2.390097 1.462045 7 H 1.123343 2.175335 3.256465 3.855505 3.433267 8 H 2.177027 1.121463 2.171570 2.960308 3.442571 9 H 3.503787 2.208097 1.107739 2.186474 3.368099 10 H 3.976349 3.451304 2.221814 1.098001 2.159666 11 H 3.451324 3.976344 3.421801 2.159661 1.098003 12 H 2.208137 3.503771 3.752171 3.368098 2.186501 13 H 1.121466 2.177037 3.280610 3.442630 2.960385 14 H 2.175327 1.123341 2.139704 3.433282 3.855505 15 C 2.612959 3.019152 2.728303 2.956011 2.590166 16 C 3.019402 2.612823 1.862484 2.589820 2.955989 17 C 4.311368 3.887674 2.694349 2.889311 3.380644 18 O 4.670986 4.670967 3.597625 3.307185 3.307175 19 C 3.887604 4.311183 3.645710 3.380826 2.889615 20 H 2.769153 3.403376 3.517753 3.937869 3.469123 21 H 3.404038 2.769377 2.361109 3.468940 3.938035 22 O 4.626705 5.306607 4.739162 4.254858 3.480523 23 O 5.306841 4.626910 3.275843 3.480140 4.254553 6 7 8 9 10 6 C 0.000000 7 H 2.139680 0.000000 8 H 3.280499 2.907450 0.000000 9 H 3.752211 4.169711 2.570943 0.000000 10 H 3.421778 4.949250 3.718165 2.492804 0.000000 11 H 2.221786 4.320317 4.435581 4.318263 2.559616 12 H 1.107719 2.514457 4.208454 4.857452 4.318274 13 H 2.171537 1.802248 2.285275 4.208415 4.435623 14 H 3.256446 2.277649 1.802255 2.514521 4.320327 15 C 1.863066 2.676175 4.097233 3.613261 3.854524 16 C 2.728681 3.253431 3.654328 2.399647 3.318211 17 C 3.645885 4.666304 4.807976 2.922852 3.171060 18 O 3.597714 5.006955 5.619569 4.082908 3.570889 19 C 2.694558 4.071795 5.322217 4.429088 3.986660 20 H 2.361476 2.369838 4.486205 4.378747 4.899665 21 H 3.518391 3.387444 3.775537 2.586201 4.174462 22 O 3.275923 4.761737 6.275234 5.577680 4.795464 23 O 4.739279 5.725000 5.408246 3.094779 3.412492 11 12 13 14 15 11 H 0.000000 12 H 2.492868 0.000000 13 H 3.718269 2.571160 0.000000 14 H 4.949253 4.169647 2.907414 0.000000 15 C 3.318668 2.400055 3.654584 3.253024 0.000000 16 C 3.854510 3.613504 4.097440 2.676142 1.502279 17 C 3.986376 4.429031 5.322361 4.072042 2.384505 18 O 3.570837 4.082682 5.619625 5.006973 2.394925 19 C 3.171513 2.922768 4.808036 4.666000 1.503687 20 H 4.174863 2.586601 3.775462 3.386543 1.103404 21 H 4.899800 4.379267 4.486814 2.370187 2.253673 22 O 3.413149 3.094527 5.408212 5.724588 2.503016 23 O 4.794962 5.577562 6.275385 4.762232 3.595079 16 17 18 19 20 16 C 0.000000 17 C 1.503755 0.000000 18 O 2.394993 1.405987 0.000000 19 C 2.384558 2.279745 1.405999 0.000000 20 H 2.253738 3.283719 3.279885 2.218622 0.000000 21 H 1.103431 2.218589 3.279770 3.283583 2.570531 22 O 3.595131 3.405610 2.230222 1.221530 2.924265 23 O 2.503063 1.221528 2.230214 3.405613 4.466212 21 22 23 21 H 0.000000 22 O 4.466067 0.000000 23 O 2.924252 4.432979 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764641 0.8765945 0.6600438 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6200884134 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.957030418236E-01 A.U. after 12 cycles Convg = 0.6520D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.21D-01 Max=2.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.17D-02 Max=2.25D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.91D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.44D-04 Max=7.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.68D-05 Max=3.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.67D-06 Max=7.57D-05 LinEq1: Iter= 7 NonCon= 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 90.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001968176 -0.000023189 -0.000359490 2 6 0.001976715 0.000019841 -0.000360647 3 6 0.041418040 0.014483767 -0.036429829 4 6 0.001511500 0.002768325 0.001372933 5 6 0.001509733 -0.002769688 0.001371700 6 6 0.041402605 -0.014467863 -0.036433671 7 1 -0.001496570 -0.000093803 -0.000065917 8 1 0.001437338 -0.000498676 0.001768443 9 1 0.000951639 0.000794091 -0.000752769 10 1 -0.003650886 -0.000823342 0.000878725 11 1 -0.003651408 0.000822586 0.000879375 12 1 0.000952140 -0.000793299 -0.000753980 13 1 0.001435867 0.000496941 0.001768337 14 1 -0.001496231 0.000093424 -0.000065892 15 6 -0.037314733 0.012598414 0.036754404 16 6 -0.037322805 -0.012602613 0.036750255 17 6 -0.006080662 -0.000110071 0.003771000 18 8 -0.003178872 -0.000002445 -0.009079601 19 6 -0.006072705 0.000106457 0.003770280 20 1 0.001673400 -0.002147525 -0.000190686 21 1 0.001673179 0.002148905 -0.000189524 22 8 0.001178326 -0.002214261 -0.002201294 23 8 0.001176216 0.002214022 -0.002202150 ------------------------------------------------------------------- Cartesian Forces: Max 0.041418040 RMS 0.013524296 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.07052 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484464 0.761826 -0.527206 2 6 0 -2.484355 -0.761720 -0.527548 3 6 0 -1.264667 -1.317938 0.167810 4 6 0 -0.920067 -0.675024 1.441712 5 6 0 -0.920137 0.674422 1.442005 6 6 0 -1.264925 1.317848 0.168462 7 1 0 -2.479458 1.138821 -1.585343 8 1 0 -3.423710 -1.144814 -0.050757 9 1 0 -1.211080 -2.425522 0.164859 10 1 0 -0.552495 -1.283739 2.277784 11 1 0 -0.552592 1.282801 2.278337 12 1 0 -1.211116 2.425401 0.165752 13 1 0 -3.423902 1.144583 -0.050302 14 1 0 -2.479350 -1.138230 -1.585856 15 6 0 0.082096 0.755259 -0.927226 16 6 0 0.082126 -0.755337 -0.927179 17 6 0 1.372070 -1.139820 -0.250365 18 8 0 2.065719 0.000148 0.190893 19 6 0 1.371923 1.139993 -0.250486 20 1 0 -0.120254 1.276753 -1.880233 21 1 0 -0.119784 -1.276778 -1.880340 22 8 0 1.869796 2.216033 0.043356 23 8 0 1.870103 -2.215767 0.043536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523546 0.000000 3 C 2.509256 1.510145 0.000000 4 C 2.896292 2.516445 1.467962 0.000000 5 C 2.516456 2.896277 2.389931 1.349445 0.000000 6 C 1.510096 2.509192 2.635786 2.389902 1.467920 7 H 1.123302 2.175090 3.253449 3.858082 3.436858 8 H 2.178178 1.120927 2.176972 2.952354 3.435962 9 H 3.501377 2.206556 1.108884 2.186158 3.365324 10 H 3.973010 3.445935 2.227184 1.097570 2.160574 11 H 3.445956 3.973004 3.424211 2.160569 1.097573 12 H 2.206601 3.501362 3.743722 3.365325 2.186188 13 H 1.120931 2.178188 3.282358 3.436025 2.952435 14 H 2.175081 1.123299 2.140816 3.436872 3.858082 15 C 2.597555 3.007930 2.703890 2.943111 2.573764 16 C 3.008180 2.597416 1.824657 2.573418 2.943089 17 C 4.308799 3.884817 2.675627 2.886702 3.377840 18 O 4.669045 4.669022 3.581809 3.306860 3.306851 19 C 3.884753 4.308614 3.628775 3.378023 2.887009 20 H 2.772241 3.402073 3.498082 3.935028 3.469853 21 H 3.402732 2.772458 2.346778 3.469667 3.935190 22 O 4.625996 5.305805 4.725389 4.254050 3.480878 23 O 5.306040 4.626197 3.263178 3.480493 4.253745 6 7 8 9 10 6 C 0.000000 7 H 2.140788 0.000000 8 H 3.282242 2.908875 0.000000 9 H 3.743759 4.168517 2.565626 0.000000 10 H 3.424187 4.950327 3.699362 2.490353 0.000000 11 H 2.227155 4.319904 4.422817 4.318803 2.566540 12 H 1.108862 2.516011 4.205815 4.850923 4.318817 13 H 2.176939 1.802321 2.289396 4.205773 4.422862 14 H 3.253426 2.277052 1.802328 2.516074 4.319914 15 C 1.825241 2.672415 4.082787 3.603099 3.851274 16 C 2.704269 3.253111 3.634652 2.377908 3.309643 17 C 3.628952 4.669973 4.799935 2.915151 3.180597 18 O 3.581902 5.011011 5.612768 4.077005 3.585879 19 C 2.675839 4.076148 5.315857 4.422366 3.996250 20 H 2.347149 2.381561 4.485954 4.367968 4.902250 21 H 3.498717 3.389721 3.778983 2.587156 4.180584 22 O 3.263259 4.767500 6.270993 5.572306 4.807137 23 O 4.725510 5.729328 5.401879 3.090697 3.424839 11 12 13 14 15 11 H 0.000000 12 H 2.490422 0.000000 13 H 3.699471 2.565852 0.000000 14 H 4.950331 4.168454 2.908838 0.000000 15 C 3.310100 2.378313 3.634914 3.252707 0.000000 16 C 3.851260 3.603341 4.082995 2.672382 1.510596 17 C 3.995967 4.422307 5.316001 4.076392 2.390292 18 O 3.585830 4.076780 5.612829 5.011027 2.398987 19 C 3.181053 2.915068 4.800004 4.669670 1.506536 20 H 4.180987 2.587552 3.778917 3.388825 1.105044 21 H 4.902383 4.368481 4.486561 2.381904 2.253521 22 O 3.425496 3.090443 5.401853 5.728916 2.504348 23 O 4.806638 5.572189 6.271144 4.767992 3.600881 16 17 18 19 20 16 C 0.000000 17 C 1.506605 0.000000 18 O 2.399058 1.405484 0.000000 19 C 2.390348 2.279813 1.405494 0.000000 20 H 2.253588 3.274648 3.270742 2.213904 0.000000 21 H 1.105073 2.213867 3.270622 3.274507 2.553531 22 O 3.600936 3.405253 2.229417 1.221508 2.922796 23 O 2.504397 1.221506 2.229408 3.405255 4.456468 21 22 23 21 H 0.000000 22 O 4.456317 0.000000 23 O 2.922782 4.431800 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2796030 0.8794370 0.6613803 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9881437811 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.104445645925 A.U. after 12 cycles Convg = 0.7891D-08 -V/T = 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.20D-01 Max=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.14D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.59D-03 Max=3.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.98D-04 Max=7.40D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.64D-05 Max=3.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.64D-06 Max=6.64D-05 LinEq1: Iter= 7 NonCon= 50 RMS=1.15D-06 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.53D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 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 89.54 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 0.002761137 -0.000051717 -0.000431844 2 6 0.002769822 0.000048163 -0.000433039 3 6 0.042786401 0.015112897 -0.036907554 4 6 0.001262376 0.002248910 0.000425327 5 6 0.001260404 -0.002250042 0.000423893 6 6 0.042778998 -0.015100218 -0.036918729 7 1 -0.001600137 -0.000058530 -0.000038469 8 1 0.001628328 -0.000520626 0.001943242 9 1 0.001086470 0.000860997 -0.000875537 10 1 -0.003809668 -0.000851266 0.000789998 11 1 -0.003810297 0.000850510 0.000790650 12 1 0.001086870 -0.000860302 -0.000876739 13 1 0.001626853 0.000518800 0.001943180 14 1 -0.001599706 0.000058055 -0.000038428 15 6 -0.038067863 0.012046216 0.038008003 16 6 -0.038068502 -0.012046491 0.037997405 17 6 -0.006905672 -0.000090750 0.004523311 18 8 -0.003390582 -0.000002561 -0.009963530 19 6 -0.006897899 0.000087051 0.004522992 20 1 0.001376040 -0.002170206 0.000116309 21 1 0.001375720 0.002171533 0.000117259 22 8 0.001176673 -0.002434666 -0.002558444 23 8 0.001174234 0.002434244 -0.002559256 ------------------------------------------------------------------- Cartesian Forces: Max 0.042786401 RMS 0.013879500 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 2.32934 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483417 0.761802 -0.527357 2 6 0 -2.483305 -0.761698 -0.527699 3 6 0 -1.250346 -1.312862 0.155555 4 6 0 -0.919695 -0.674328 1.441700 5 6 0 -0.919766 0.673726 1.441994 6 6 0 -1.250604 1.312776 0.156202 7 1 0 -2.485939 1.138677 -1.585468 8 1 0 -3.416990 -1.146908 -0.042752 9 1 0 -1.206549 -2.422087 0.161189 10 1 0 -0.567727 -1.287232 2.280854 11 1 0 -0.567827 1.286291 2.281410 12 1 0 -1.206583 2.421967 0.162078 13 1 0 -3.417187 1.146670 -0.042296 14 1 0 -2.485829 -1.138087 -1.585981 15 6 0 0.069435 0.759144 -0.914467 16 6 0 0.069467 -0.759221 -0.914424 17 6 0 1.369657 -1.139848 -0.248747 18 8 0 2.064851 0.000148 0.188314 19 6 0 1.369512 1.140020 -0.248869 20 1 0 -0.115435 1.268338 -1.879534 21 1 0 -0.114967 -1.268358 -1.879638 22 8 0 1.870085 2.215403 0.042677 23 8 0 1.870392 -2.215137 0.042857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523500 0.000000 3 C 2.508199 1.513541 0.000000 4 C 2.895666 2.516156 1.473507 0.000000 5 C 2.516168 2.895649 2.389715 1.348054 0.000000 6 C 1.513490 2.508130 2.625638 2.389684 1.473465 7 H 1.123228 2.174927 3.250830 3.860552 3.440146 8 H 2.179352 1.120414 2.182020 2.943367 3.428601 9 H 3.498805 2.204896 1.110103 2.185555 3.362552 10 H 3.969188 3.439999 2.232380 1.097138 2.161706 11 H 3.440021 3.969182 3.426468 2.161701 1.097140 12 H 2.204943 3.498790 3.735091 3.362556 2.185588 13 H 1.120418 2.179363 3.283846 3.428666 2.943452 14 H 2.174918 1.123225 2.142408 3.440160 3.860550 15 C 2.582037 2.996503 2.679548 2.929974 2.557092 16 C 2.996756 2.581899 1.786975 2.556750 2.929953 17 C 4.305818 3.881510 2.656654 2.883653 3.374776 18 O 4.666802 4.666777 3.565894 3.306571 3.306563 19 C 3.881452 4.305633 3.611627 3.374960 2.883963 20 H 2.773499 3.399310 3.477384 3.930825 3.468869 21 H 3.399966 2.773710 2.330896 3.468681 3.930983 22 O 4.625027 5.304758 4.711527 4.253315 3.481110 23 O 5.304994 4.625224 3.250509 3.480725 4.253010 6 7 8 9 10 6 C 0.000000 7 H 2.142377 0.000000 8 H 3.283726 2.910452 0.000000 9 H 3.735126 4.167336 2.560023 0.000000 10 H 3.426443 4.951062 3.679284 2.487764 0.000000 11 H 2.232352 4.318992 4.409072 4.319185 2.573522 12 H 1.110080 2.517440 4.202942 4.844054 4.319202 13 H 2.181989 1.802406 2.293579 4.202898 4.409119 14 H 3.250802 2.276764 1.802413 2.517502 4.319001 15 C 1.787552 2.669125 4.067933 3.592408 3.847558 16 C 2.679925 3.253062 3.614622 2.355904 3.300700 17 C 3.611802 4.673769 4.791082 2.906719 3.189681 18 O 3.565987 5.015201 5.605328 4.070628 3.600908 19 C 2.656866 4.080564 5.308778 4.415070 4.005490 20 H 2.331266 2.392191 4.484132 4.355951 4.903502 21 H 3.478012 3.391439 3.780510 2.586043 4.185098 22 O 3.250588 4.773378 6.266226 5.566510 4.818798 23 O 4.711649 5.733858 5.394891 3.086162 3.437160 11 12 13 14 15 11 H 0.000000 12 H 2.487838 0.000000 13 H 3.679397 2.560258 0.000000 14 H 4.951065 4.167273 2.910414 0.000000 15 C 3.301153 2.356301 3.614885 3.252659 0.000000 16 C 3.847547 3.592648 4.068143 2.669094 1.518364 17 C 4.005208 4.415011 5.308923 4.080804 2.395815 18 O 3.600862 4.070403 5.605394 5.015215 2.402890 19 C 3.190139 2.906636 4.791160 4.673467 1.509400 20 H 4.185503 2.586434 3.780451 3.390549 1.106711 21 H 4.903634 4.356458 4.484735 2.392528 2.253070 22 O 3.437818 3.085906 5.394874 5.733446 2.505824 23 O 4.818301 5.566393 6.266378 4.773867 3.606419 16 17 18 19 20 16 C 0.000000 17 C 1.509469 0.000000 18 O 2.402963 1.404958 0.000000 19 C 2.395871 2.279868 1.404967 0.000000 20 H 2.253135 3.265627 3.261586 2.209209 0.000000 21 H 1.106740 2.209168 3.261462 3.265482 2.536696 22 O 3.606474 3.404859 2.228564 1.221482 2.921321 23 O 2.505875 1.221481 2.228555 3.404859 4.446762 21 22 23 21 H 0.000000 22 O 4.446607 0.000000 23 O 2.921305 4.430540 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2828883 0.8823919 0.6627620 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3803783618 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.113330898220 A.U. after 12 cycles Convg = 0.7197D-08 -V/T = 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.19D-01 Max=2.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.12D-02 Max=2.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.30D-03 Max=3.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.55D-04 Max=6.57D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.43D-05 Max=3.23D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.46D-06 Max=4.83D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.07D-06 Max=7.27D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.41D-07 Max=8.84D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.82D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.08D-09 Max=1.63D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003529901 -0.000077709 -0.000482805 2 6 0.003538097 0.000073853 -0.000483902 3 6 0.043174437 0.015320437 -0.036618248 4 6 0.000982647 0.001811041 -0.000457513 5 6 0.000980792 -0.001811994 -0.000459754 6 6 0.043179808 -0.015313371 -0.036640206 7 1 -0.001677342 -0.000018918 -0.000004313 8 1 0.001800182 -0.000530130 0.002091455 9 1 0.001202085 0.000901395 -0.000978097 10 1 -0.003920854 -0.000866742 0.000685277 11 1 -0.003921602 0.000866043 0.000685845 12 1 0.001202475 -0.000900954 -0.000979361 13 1 0.001798872 0.000528290 0.002091553 14 1 -0.001676736 0.000018326 -0.000004250 15 6 -0.037901331 0.011331068 0.038458118 16 6 -0.037890739 -0.011325379 0.038437848 17 6 -0.007635306 -0.000073121 0.005212301 18 8 -0.003591923 -0.000002544 -0.010745312 19 6 -0.007628221 0.000069586 0.005212875 20 1 0.001086380 -0.002161821 0.000385489 21 1 0.001086072 0.002163207 0.000386013 22 8 0.001142593 -0.002620501 -0.002896161 23 8 0.001139713 0.002619937 -0.002896851 ------------------------------------------------------------------- Cartesian Forces: Max 0.043179808 RMS 0.013938919 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= -0.0026644496 Current lowest Hessian eigenvalue = 0.0002729430 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 2.58817 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482114 0.761770 -0.527522 2 6 0 -2.481999 -0.761667 -0.527864 3 6 0 -1.235989 -1.307765 0.143466 4 6 0 -0.919423 -0.673768 1.441407 5 6 0 -0.919494 0.673165 1.441699 6 6 0 -1.236242 1.307680 0.144103 7 1 0 -2.492711 1.138697 -1.585450 8 1 0 -3.409602 -1.149029 -0.034163 9 1 0 -1.201577 -2.418527 0.157138 10 1 0 -0.583402 -1.290784 2.283510 11 1 0 -0.583505 1.289840 2.284067 12 1 0 -1.201610 2.418408 0.158021 13 1 0 -3.409804 1.148783 -0.033707 14 1 0 -2.492598 -1.138110 -1.585962 15 6 0 0.056922 0.762782 -0.901634 16 6 0 0.056959 -0.762856 -0.901601 17 6 0 1.367005 -1.139872 -0.246903 18 8 0 2.063930 0.000147 0.185537 19 6 0 1.366863 1.140043 -0.247023 20 1 0 -0.111693 1.259944 -1.877818 21 1 0 -0.111225 -1.259958 -1.877921 22 8 0 1.870364 2.214727 0.041912 23 8 0 1.870670 -2.214462 0.042092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523437 0.000000 3 C 2.507195 1.517053 0.000000 4 C 2.894728 2.515433 1.478789 0.000000 5 C 2.515445 2.894710 2.389489 1.346932 0.000000 6 C 1.517001 2.507119 2.615444 2.389457 1.478748 7 H 1.123120 2.174853 3.248642 3.862917 3.443163 8 H 2.180548 1.119927 2.186628 2.933287 3.420409 9 H 3.496115 2.203155 1.111379 2.184753 3.359795 10 H 3.964843 3.433433 2.237397 1.096703 2.163030 11 H 3.433454 3.964836 3.428624 2.163024 1.096705 12 H 2.203204 3.496100 3.726360 3.359801 2.184787 13 H 1.119930 2.180558 3.285040 3.420475 2.933374 14 H 2.174845 1.123117 2.144475 3.443176 3.862914 15 C 2.566450 2.984924 2.655375 2.916636 2.540203 16 C 2.985182 2.566318 1.749515 2.539871 2.916619 17 C 4.302406 3.877732 2.637452 2.880172 3.371432 18 O 4.664229 4.664201 3.549911 3.306321 3.306314 19 C 3.877678 4.302221 3.594312 3.371617 2.880483 20 H 2.773152 3.395238 3.455829 3.925420 3.466417 21 H 3.395891 2.773358 2.313738 3.466228 3.925575 22 O 4.623787 5.303455 4.697626 4.252634 3.481254 23 O 5.303691 4.623980 3.237855 3.480868 4.252329 6 7 8 9 10 6 C 0.000000 7 H 2.144440 0.000000 8 H 3.284918 2.912193 0.000000 9 H 3.726391 4.166231 2.554133 0.000000 10 H 3.428597 4.951434 3.657746 2.485036 0.000000 11 H 2.237372 4.317532 4.394212 4.319471 2.580625 12 H 1.111356 2.518789 4.199853 4.836935 4.319490 13 H 2.186604 1.802517 2.297812 4.199808 4.394261 14 H 3.248606 2.276807 1.802524 2.518849 4.317540 15 C 1.750073 2.666374 4.052692 3.581277 3.843474 16 C 2.655745 3.253364 3.594248 2.333685 3.291459 17 C 3.594480 4.677713 4.781350 2.897554 3.198413 18 O 3.549999 5.019529 5.597180 4.063782 3.616125 19 C 2.637657 4.085058 5.300921 4.407227 4.014480 20 H 2.314099 2.401964 4.480894 4.342815 4.903608 21 H 3.456445 3.392722 3.780348 2.583140 4.188246 22 O 3.237929 4.779391 6.260885 5.560319 4.830563 23 O 4.697743 5.738612 5.387229 3.081166 3.449581 11 12 13 14 15 11 H 0.000000 12 H 2.485114 0.000000 13 H 3.657860 2.554374 0.000000 14 H 4.951435 4.166168 2.912155 0.000000 15 C 3.291904 2.334067 3.594508 3.252960 0.000000 16 C 3.843467 3.581513 4.052907 2.666348 1.525638 17 C 4.014199 4.407165 5.301066 4.085293 2.401058 18 O 3.616082 4.063557 5.597249 5.019540 2.406581 19 C 3.198874 2.897470 4.781435 4.677411 1.512212 20 H 4.188650 2.583524 3.780296 3.391837 1.108393 21 H 4.903740 4.343314 4.481493 2.402296 2.252307 22 O 3.450239 3.080908 5.387219 5.738200 2.507388 23 O 4.830069 5.560201 6.261036 4.779875 3.611687 16 17 18 19 20 16 C 0.000000 17 C 1.512280 0.000000 18 O 2.406652 1.404404 0.000000 19 C 2.401113 2.279914 1.404412 0.000000 20 H 2.252368 3.256616 3.252361 2.204539 0.000000 21 H 1.108421 2.204497 3.252233 3.256467 2.519903 22 O 3.611739 3.404426 2.227658 1.221452 2.919850 23 O 2.507442 1.221450 2.227648 3.404425 4.437039 21 22 23 21 H 0.000000 22 O 4.436879 0.000000 23 O 2.919835 4.429189 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2863037 0.8854571 0.6641886 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7959016896 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.122154256351 A.U. after 12 cycles Convg = 0.5757D-08 -V/T = 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.18D-01 Max=2.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.10D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=3.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.16D-04 Max=5.43D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.82D-05 Max=2.63D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.06D-06 Max=4.55D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.98D-07 Max=6.50D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.30D-07 Max=8.52D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.65D-08 Max=9.42D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004241636 -0.000099575 -0.000504997 2 6 0.004248568 0.000095274 -0.000505821 3 6 0.042342436 0.014997475 -0.035374563 4 6 0.000662262 0.001436798 -0.001245683 5 6 0.000660936 -0.001437652 -0.001249437 6 6 0.042364850 -0.014998388 -0.035410212 7 1 -0.001724857 0.000023810 0.000036498 8 1 0.001944701 -0.000524897 0.002207311 9 1 0.001292339 0.000907770 -0.001055477 10 1 -0.003981915 -0.000868067 0.000570191 11 1 -0.003982775 0.000867495 0.000570550 12 1 0.001292844 -0.000907758 -0.001056893 13 1 0.001943777 0.000523142 0.002207710 14 1 -0.001723985 -0.000024535 0.000036585 15 6 -0.036589021 0.010381453 0.037887850 16 6 -0.036564070 -0.010367915 0.037855233 17 6 -0.008228713 -0.000061479 0.005817822 18 8 -0.003768973 -0.000002357 -0.011404033 19 6 -0.008222886 0.000058429 0.005819861 20 1 0.000817884 -0.002121156 0.000602932 21 1 0.000817703 0.002122753 0.000602807 22 8 0.001080365 -0.002762793 -0.003203874 23 8 0.001076895 0.002762173 -0.003204359 ------------------------------------------------------------------- Cartesian Forces: Max 0.042364850 RMS 0.013624541 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 2.84700 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.480530 0.761730 -0.527693 2 6 0 -2.480413 -0.761629 -0.528036 3 6 0 -1.221632 -1.302696 0.131552 4 6 0 -0.919261 -0.673310 1.440848 5 6 0 -0.919332 0.672706 1.441138 6 6 0 -1.221874 1.302609 0.132174 7 1 0 -2.499859 1.138901 -1.585256 8 1 0 -3.401434 -1.151171 -0.024856 9 1 0 -1.196116 -2.414892 0.152681 10 1 0 -0.599786 -1.294444 2.285787 11 1 0 -0.599893 1.293498 2.286346 12 1 0 -1.196147 2.414772 0.153558 13 1 0 -3.401639 1.150919 -0.024397 14 1 0 -2.499741 -1.138318 -1.585768 15 6 0 0.044628 0.766177 -0.888735 16 6 0 0.044676 -0.766245 -0.888715 17 6 0 1.364080 -1.139894 -0.244798 18 8 0 2.062935 0.000146 0.182507 19 6 0 1.363940 1.140064 -0.244917 20 1 0 -0.108855 1.251472 -1.875243 21 1 0 -0.108388 -1.251479 -1.875348 22 8 0 1.870635 2.213997 0.041044 23 8 0 1.870940 -2.213732 0.041224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523359 0.000000 3 C 2.506249 1.520638 0.000000 4 C 2.893450 2.514260 1.483850 0.000000 5 C 2.514272 2.893431 2.389271 1.346016 0.000000 6 C 1.520588 2.506168 2.605305 2.389238 1.483811 7 H 1.122974 2.174881 3.246951 3.865192 3.445935 8 H 2.181766 1.119469 2.190653 2.921955 3.411231 9 H 3.493359 2.201379 1.112689 2.183834 3.357081 10 H 3.959889 3.426113 2.242206 1.096264 2.164537 11 H 3.426133 3.959880 3.430731 2.164531 1.096266 12 H 2.201429 3.493342 3.717620 3.357086 2.183869 13 H 1.119472 2.181776 3.285875 3.411298 2.922042 14 H 2.174873 1.122971 2.147038 3.445948 3.865186 15 C 2.550841 2.973235 2.631470 2.903129 2.523146 16 C 2.973501 2.550723 1.712384 2.522830 2.903120 17 C 4.298515 3.873427 2.618024 2.876239 3.367770 18 O 4.661273 4.661243 3.533889 3.306124 3.306117 19 C 3.873376 4.298330 3.576868 3.367957 2.876550 20 H 2.771386 3.389961 3.433551 3.918929 3.462691 21 H 3.390611 2.771589 2.295557 3.462507 3.919082 22 O 4.622248 5.301870 4.683741 4.252000 3.481344 23 O 5.302106 4.622438 3.225235 3.480958 4.251694 6 7 8 9 10 6 C 0.000000 7 H 2.147001 0.000000 8 H 3.285753 2.914124 0.000000 9 H 3.717646 4.165287 2.547927 0.000000 10 H 3.430703 4.951406 3.634395 2.482167 0.000000 11 H 2.242186 4.315446 4.377978 4.319741 2.587942 12 H 1.112666 2.520116 4.196555 4.829664 4.319760 13 H 2.190639 1.802674 2.302090 4.196509 4.378028 14 H 3.246905 2.277219 1.802681 2.520175 4.315454 15 C 1.712904 2.664297 4.037059 3.569761 3.839143 16 C 2.631828 3.254137 3.573526 2.311300 3.282040 17 C 3.577022 4.681855 4.770600 2.887597 3.206948 18 O 3.533965 5.024026 5.588189 4.056441 3.631782 19 C 2.618215 4.089676 5.292161 4.398827 4.023371 20 H 2.295898 2.411154 4.476349 4.328607 4.902742 21 H 3.434147 3.393701 3.778695 2.578679 4.190270 22 O 3.225297 4.785593 6.254871 5.553741 4.842624 23 O 4.683847 5.743646 5.378785 3.075666 3.462317 11 12 13 14 15 11 H 0.000000 12 H 2.482248 0.000000 13 H 3.634507 2.548174 0.000000 14 H 4.951406 4.165220 2.914087 0.000000 15 C 3.282470 2.311657 3.573773 3.253732 0.000000 16 C 3.839143 3.569992 4.037282 2.664279 1.532422 17 C 4.023093 4.398761 5.292303 4.089905 2.405975 18 O 3.631742 4.056213 5.588260 5.024033 2.409964 19 C 3.207409 2.887508 4.770690 4.681553 1.514885 20 H 4.190669 2.579050 3.778646 3.392821 1.110075 21 H 4.902875 4.329096 4.476945 2.411480 2.251168 22 O 3.462976 3.075405 5.378781 5.743233 2.508979 23 O 4.842133 5.553619 6.255019 4.786070 3.616642 16 17 18 19 20 16 C 0.000000 17 C 1.514949 0.000000 18 O 2.410029 1.403809 0.000000 19 C 2.406023 2.279958 1.403815 0.000000 20 H 2.251220 3.247541 3.242965 2.199886 0.000000 21 H 1.110102 2.199842 3.242834 3.247388 2.502952 22 O 3.616686 3.403952 2.226685 1.221412 2.918388 23 O 2.509033 1.221410 2.226675 3.403950 4.427197 21 22 23 21 H 0.000000 22 O 4.427032 0.000000 23 O 2.918376 4.427730 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2898397 0.8886375 0.6656632 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2349390449 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.130659116050 A.U. after 12 cycles Convg = 0.5653D-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=3.37D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=5.01D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=5.05D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.68D-07 Max=5.70D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.19D-07 Max=7.80D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=8.74D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=9.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004858690 -0.000114225 -0.000486972 2 6 0.004863463 0.000109293 -0.000487303 3 6 0.040015587 0.014021782 -0.032962169 4 6 0.000283954 0.001109443 -0.001908129 5 6 0.000283631 -0.001110318 -0.001914118 6 6 0.040057423 -0.014032418 -0.033012727 7 1 -0.001737017 0.000068690 0.000084119 8 1 0.002050120 -0.000500739 0.002281696 9 1 0.001349601 0.000870970 -0.001101464 10 1 -0.003984929 -0.000850962 0.000449737 11 1 -0.003985883 0.000850606 0.000449741 12 1 0.001350357 -0.000871539 -0.001103123 13 1 0.002049838 0.000499183 0.002282555 14 1 -0.001735789 -0.000069563 0.000084222 15 6 -0.033874849 0.009112361 0.036044419 16 6 -0.033834430 -0.009089874 0.035998475 17 6 -0.008632803 -0.000060484 0.006314176 18 8 -0.003894795 -0.000001959 -0.011905324 19 6 -0.008628778 0.000058287 0.006318316 20 1 0.000580820 -0.002042228 0.000755257 21 1 0.000580874 0.002044215 0.000754294 22 8 0.000994572 -0.002847237 -0.003467743 23 8 0.000990342 0.002846717 -0.003467934 ------------------------------------------------------------------- Cartesian Forces: Max 0.040057423 RMS 0.012848668 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 3.10583 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.478613 0.761684 -0.527861 2 6 0 -2.478495 -0.761584 -0.528204 3 6 0 -1.207320 -1.297726 0.119842 4 6 0 -0.919244 -0.672932 1.440023 5 6 0 -0.919315 0.672329 1.440311 6 6 0 -1.207543 1.297634 0.120442 7 1 0 -2.507530 1.139329 -1.584831 8 1 0 -3.392288 -1.153326 -0.014591 9 1 0 -1.190062 -2.411246 0.147754 10 1 0 -0.617317 -1.298278 2.287730 11 1 0 -0.617428 1.297331 2.288288 12 1 0 -1.190088 2.411122 0.148623 13 1 0 -3.392492 1.153068 -0.014126 14 1 0 -2.507406 -1.138750 -1.585342 15 6 0 0.032665 0.769300 -0.875777 16 6 0 0.032731 -0.769357 -0.875777 17 6 0 1.360819 -1.139920 -0.242367 18 8 0 2.061839 0.000146 0.179125 19 6 0 1.360680 1.140090 -0.242485 20 1 0 -0.106758 1.242780 -1.871940 21 1 0 -0.106290 -1.242776 -1.872051 22 8 0 1.870900 2.213197 0.040043 23 8 0 1.871203 -2.212932 0.040222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523268 0.000000 3 C 2.505369 1.524237 0.000000 4 C 2.891769 2.512577 1.488702 0.000000 5 C 2.512588 2.891747 2.389080 1.345261 0.000000 6 C 1.524191 2.505283 2.595360 2.389046 1.488669 7 H 1.122781 2.175034 3.245873 3.867388 3.448478 8 H 2.183005 1.119052 2.193857 2.909060 3.400787 9 H 3.490602 2.199628 1.114003 2.182896 3.354466 10 H 3.954165 3.417822 2.246741 1.095821 2.166244 11 H 3.417839 3.954154 3.432849 2.166237 1.095823 12 H 2.199676 3.490581 3.709000 3.354469 2.182929 13 H 1.119053 2.183016 3.286232 3.400851 2.909141 14 H 2.175026 1.122777 2.150151 3.448489 3.867378 15 C 2.535275 2.961476 2.607953 2.889480 2.505980 16 C 2.961753 2.535178 1.675755 2.505691 2.889483 17 C 4.294048 3.868485 2.598353 2.871795 3.363728 18 O 4.657840 4.657809 3.517867 3.306018 3.306010 19 C 3.868437 4.293864 3.559333 3.363917 2.872104 20 H 2.768338 3.383525 3.410660 3.911418 3.457842 21 H 3.384173 2.768543 2.276604 3.457666 3.911570 22 O 4.620354 5.299950 4.669945 4.251422 3.481426 23 O 5.300185 4.620541 3.212670 3.481040 4.251114 6 7 8 9 10 6 C 0.000000 7 H 2.150113 0.000000 8 H 3.286115 2.916285 0.000000 9 H 3.709021 4.164631 2.541361 0.000000 10 H 3.432821 4.950915 3.608622 2.479159 0.000000 11 H 2.246728 4.312597 4.359910 4.320108 2.595609 12 H 1.113982 2.521502 4.193044 4.822368 4.320127 13 H 2.193858 1.802903 2.306394 4.192998 4.359958 14 H 3.245814 2.278079 1.802911 2.521560 4.312606 15 C 1.676218 2.663132 4.020999 3.557885 3.834727 16 C 2.608292 3.255575 3.552440 2.288807 3.272628 17 C 3.559464 4.686290 4.758581 2.876710 3.215508 18 O 3.517923 5.028759 5.578130 4.048538 3.648287 19 C 2.598520 4.094502 5.282272 4.389825 4.032381 20 H 2.276911 2.420091 4.470546 4.313307 4.901071 21 H 3.411228 3.394537 3.775705 2.572839 4.191421 22 O 3.212714 4.792083 6.248009 5.546762 4.855284 23 O 4.670031 5.749066 5.369368 3.069567 3.475718 11 12 13 14 15 11 H 0.000000 12 H 2.479241 0.000000 13 H 3.608726 2.541608 0.000000 14 H 4.950910 4.164559 2.916251 0.000000 15 C 3.273033 2.289127 3.552664 3.255164 0.000000 16 C 3.834738 3.558108 4.021233 2.663124 1.538657 17 C 4.032105 4.389750 5.282411 4.094723 2.410462 18 O 3.648251 4.048305 5.578199 5.028760 2.412875 19 C 3.215967 2.876614 4.758673 4.685986 1.517290 20 H 4.191808 2.573189 3.775655 3.393661 1.111738 21 H 4.901207 4.313782 4.471139 2.420410 2.249515 22 O 3.476376 3.069301 5.369367 5.748651 2.510513 23 O 4.854795 5.546633 6.248152 4.792551 3.621186 16 17 18 19 20 16 C 0.000000 17 C 1.517348 0.000000 18 O 2.412931 1.403152 0.000000 19 C 2.410497 2.280010 1.403157 0.000000 20 H 2.249554 3.238295 3.233236 2.195232 0.000000 21 H 1.111762 2.195190 3.233104 3.238138 2.485556 22 O 3.621218 3.403430 2.225623 1.221354 2.916936 23 O 2.510566 1.221353 2.225612 3.403427 4.417085 21 22 23 21 H 0.000000 22 O 4.416915 0.000000 23 O 2.916928 4.426130 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2934937 0.8919483 0.6671930 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6990745531 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.138535145993 A.U. after 12 cycles Convg = 0.4597D-08 -V/T = 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.61D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.48D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.67D-06 Max=4.91D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.64D-07 Max=7.80D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.11D-07 Max=6.82D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.38D-08 Max=9.39D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=8.14D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005331502 -0.000116048 -0.000410748 2 6 0.005333229 0.000110257 -0.000410349 3 6 0.035926896 0.012275515 -0.029178692 4 6 -0.000177888 0.000814547 -0.002405166 5 6 -0.000176679 -0.000815609 -0.002414017 6 6 0.035986759 -0.012296143 -0.029242205 7 1 -0.001704637 0.000114567 0.000138773 8 1 0.002098972 -0.000451007 0.002299868 9 1 0.001363217 0.000780846 -0.001107224 10 1 -0.003914938 -0.000807651 0.000328964 11 1 -0.003915929 0.000807610 0.000328449 12 1 0.001364338 -0.000782075 -0.001109198 13 1 0.002099605 0.000449769 0.002301334 14 1 -0.001702990 -0.000115590 0.000138868 15 6 -0.029522024 0.007449774 0.032669543 16 6 -0.029468749 -0.007418878 0.032612406 17 6 -0.008772822 -0.000075273 0.006662399 18 8 -0.003923427 -0.000001337 -0.012192540 19 6 -0.008771023 0.000074349 0.006669265 20 1 0.000384970 -0.001913970 0.000828257 21 1 0.000385317 0.001916538 0.000826364 22 8 0.000890746 -0.002850400 -0.003667256 23 8 0.000885557 0.002850208 -0.003667098 ------------------------------------------------------------------- Cartesian Forces: Max 0.035986759 RMS 0.011529154 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.36465 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476263 0.761633 -0.528002 2 6 0 -2.476146 -0.761537 -0.528345 3 6 0 -1.193128 -1.292974 0.108401 4 6 0 -0.919449 -0.672622 1.438910 5 6 0 -0.919519 0.672018 1.439193 6 6 0 -1.193323 1.292871 0.108972 7 1 0 -2.515980 1.140056 -1.584070 8 1 0 -3.381832 -1.155457 -0.002952 9 1 0 -1.183226 -2.407697 0.142232 10 1 0 -0.636725 -1.302375 2.289397 11 1 0 -0.636840 1.301429 2.289951 12 1 0 -1.183245 2.407566 0.143090 13 1 0 -3.382031 1.155193 -0.002478 14 1 0 -2.515847 -1.139483 -1.584580 15 6 0 0.021233 0.772071 -0.862788 16 6 0 0.021324 -0.772114 -0.862814 17 6 0 1.357112 -1.139961 -0.239486 18 8 0 2.060606 0.000146 0.175218 19 6 0 1.356973 1.140131 -0.239600 20 1 0 -0.105229 1.233669 -1.868024 21 1 0 -0.104758 -1.233650 -1.868147 22 8 0 1.871168 2.212302 0.038850 23 8 0 1.871469 -2.212037 0.039030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523170 0.000000 3 C 2.504567 1.527745 0.000000 4 C 2.889551 2.510239 1.493316 0.000000 5 C 2.510247 2.889528 2.388947 1.344641 0.000000 6 C 1.527706 2.504476 2.585846 2.388913 1.493290 7 H 1.122524 2.175362 3.245618 3.869512 3.450777 8 H 2.184254 1.118695 2.195845 2.894033 3.388574 9 H 3.487953 2.197990 1.115280 2.182072 3.352059 10 H 3.947375 3.408173 2.250871 1.095377 2.168190 11 H 3.408183 3.947361 3.435047 2.168183 1.095378 12 H 2.198034 3.487926 3.700716 3.352059 2.182100 13 H 1.118696 2.184265 3.285896 3.388630 2.894103 14 H 2.175354 1.122521 2.153910 3.450788 3.869496 15 C 2.519857 2.949695 2.585013 2.875732 2.488803 16 C 2.949986 2.519788 1.639953 2.488550 2.875750 17 C 4.288830 3.862707 2.578403 2.866731 3.359208 18 O 4.653769 4.653738 3.501915 3.306095 3.306084 19 C 3.862659 4.288649 3.541768 3.359399 2.867035 20 H 2.764105 3.375919 3.387286 3.902910 3.451985 21 H 3.376563 2.764315 2.257168 3.451825 3.903063 22 O 4.617999 5.297599 4.656362 4.250941 3.481576 23 O 5.297831 4.618184 3.200195 3.481191 4.250630 6 7 8 9 10 6 C 0.000000 7 H 2.153872 0.000000 8 H 3.285789 2.918735 0.000000 9 H 3.700732 4.164482 2.534374 0.000000 10 H 3.435019 4.949830 3.579394 2.476029 0.000000 11 H 2.250869 4.308740 4.339201 4.320747 2.603804 12 H 1.115263 2.523062 4.189301 4.815264 4.320761 13 H 2.195864 1.803249 2.310650 4.189256 4.339244 14 H 3.245541 2.279539 1.803257 2.523119 4.308751 15 C 1.640334 2.663290 4.004439 3.545661 3.830470 16 C 2.585323 3.257993 3.530975 2.266317 3.263531 17 C 3.541866 4.691186 4.744869 2.864643 3.224440 18 O 3.501940 5.033849 5.566624 4.039956 3.666321 19 C 2.578534 4.099679 5.270863 4.380125 4.041842 20 H 2.257425 2.429221 4.463467 4.296831 4.898791 21 H 3.387814 3.395464 3.771509 2.565756 4.192002 22 O 3.200214 4.799025 6.239996 5.539351 4.869029 23 O 4.656418 5.755058 5.358666 3.062695 3.490369 11 12 13 14 15 11 H 0.000000 12 H 2.476108 0.000000 13 H 3.579481 2.534617 0.000000 14 H 4.949819 4.164400 2.918708 0.000000 15 C 3.263900 2.266584 3.531164 3.257575 0.000000 16 C 3.830494 3.545870 4.004686 2.663295 1.544184 17 C 4.041569 4.380038 5.270994 4.099889 2.414321 18 O 3.666286 4.039713 5.566687 5.033842 2.415030 19 C 3.224893 2.864534 4.744956 4.690878 1.519221 20 H 4.192369 2.566073 3.771452 3.394593 1.113357 21 H 4.898930 4.297286 4.464057 2.429532 2.247117 22 O 3.491024 3.062423 5.358664 5.754640 2.511867 23 O 4.868543 5.539210 6.240130 4.799482 3.625127 16 17 18 19 20 16 C 0.000000 17 C 1.519269 0.000000 18 O 2.415071 1.402401 0.000000 19 C 2.414339 2.280092 1.402405 0.000000 20 H 2.247137 3.228730 3.222927 2.190559 0.000000 21 H 1.113376 2.190520 3.222793 3.228569 2.467319 22 O 3.625142 3.402851 2.224437 1.221262 2.915482 23 O 2.511920 1.221262 2.224426 3.402847 4.406481 21 22 23 21 H 0.000000 22 O 4.406303 0.000000 23 O 2.915482 4.424339 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972690 0.8954179 0.6687900 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1913948712 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.145428978832 A.U. after 12 cycles Convg = 0.4132D-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=2.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.11D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.18D-04 Max=4.62D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.23D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.66D-05 Max=3.18D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.53D-06 Max=5.80D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.47D-07 Max=6.07D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.05D-07 Max=6.97D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-08 Max=8.78D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=6.90D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005586494 -0.000095615 -0.000248164 2 6 0.005584468 0.000088710 -0.000246841 3 6 0.029889285 0.009678705 -0.023894668 4 6 -0.000760369 0.000539449 -0.002679531 5 6 -0.000757137 -0.000540904 -0.002691536 6 6 0.029959980 -0.009707106 -0.023964481 7 1 -0.001612856 0.000159226 0.000200450 8 1 0.002064416 -0.000365848 0.002237211 9 1 0.001317357 0.000628186 -0.001059453 10 1 -0.003746074 -0.000724877 0.000213407 11 1 -0.003746999 0.000725239 0.000212222 12 1 0.001318887 -0.000629996 -0.001061743 13 1 0.002066184 0.000365022 0.002239369 14 1 -0.001610786 -0.000160387 0.000200489 15 6 -0.023397535 0.005369106 0.027548071 16 6 -0.023339436 -0.005332913 0.027486444 17 6 -0.008535510 -0.000111333 0.006796449 18 8 -0.003776329 -0.000000490 -0.012168865 19 6 -0.008536022 0.000112059 0.006806491 20 1 0.000241850 -0.001719061 0.000807120 21 1 0.000242459 0.001722345 0.000804417 22 8 0.000777014 -0.002732271 -0.003768674 23 8 0.000770660 0.002732756 -0.003768182 ------------------------------------------------------------------- Cartesian Forces: Max 0.029959980 RMS 0.009615066 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 3.62342 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473286 0.761588 -0.528056 2 6 0 -2.473171 -0.761496 -0.528397 3 6 0 -1.179214 -1.288672 0.097384 4 6 0 -0.920064 -0.672377 1.437450 5 6 0 -0.920132 0.671772 1.437726 6 6 0 -1.179371 1.288552 0.097918 7 1 0 -2.525644 1.141243 -1.582761 8 1 0 -3.369511 -1.157435 0.010788 9 1 0 -1.175279 -2.404464 0.135902 10 1 0 -0.659309 -1.306836 2.290894 11 1 0 -0.659430 1.305894 2.291438 12 1 0 -1.175287 2.404320 0.136745 13 1 0 -3.369695 1.157167 0.011277 14 1 0 -2.525496 -1.140677 -1.583272 15 6 0 0.010727 0.774322 -0.849858 16 6 0 0.010847 -0.774346 -0.849915 17 6 0 1.352771 -1.140037 -0.235917 18 8 0 2.059194 0.000146 0.170465 19 6 0 1.352631 1.140208 -0.236025 20 1 0 -0.104026 1.223870 -1.863632 21 1 0 -0.103550 -1.223828 -1.863773 22 8 0 1.871457 2.211276 0.037356 23 8 0 1.871756 -2.211010 0.037537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523084 0.000000 3 C 2.503869 1.530960 0.000000 4 C 2.886514 2.506918 1.497583 0.000000 5 C 2.506921 2.886490 2.388928 1.344148 0.000000 6 C 1.530932 2.503774 2.577223 2.388896 1.497567 7 H 1.122178 2.175972 3.246574 3.871534 3.452740 8 H 2.185456 1.118442 2.195933 2.875836 3.373663 9 H 3.485621 2.196626 1.116464 2.181579 3.350085 10 H 3.938956 3.396454 2.254356 1.094943 2.170441 11 H 3.396453 3.938938 3.437415 2.170434 1.094944 12 H 2.196664 3.485586 3.693204 3.350080 2.181600 13 H 1.118442 2.185468 3.284470 3.373705 2.875886 14 H 2.175964 1.122175 2.158467 3.452749 3.871510 15 C 2.504803 2.937996 2.563039 2.862007 2.471852 16 C 2.938299 2.504772 1.605663 2.471646 2.862041 17 C 4.282550 3.855732 2.558150 2.860882 3.354075 18 O 4.648774 4.648746 3.486213 3.306587 3.306572 19 C 3.855681 4.282373 3.524324 3.354269 2.861176 20 H 2.758779 3.367102 3.363700 3.893432 3.445258 21 H 3.367739 2.759000 2.237720 3.445122 3.893584 22 O 4.614984 5.294642 4.643256 4.250683 3.481965 23 O 5.294868 4.615166 3.187900 3.481581 4.250365 6 7 8 9 10 6 C 0.000000 7 H 2.158433 0.000000 8 H 3.284380 2.921546 0.000000 9 H 3.693214 4.165253 2.526933 0.000000 10 H 3.437390 4.947879 3.544912 2.472853 0.000000 11 H 2.254367 4.303404 4.314383 4.321943 2.612731 12 H 1.116451 2.524981 4.185281 4.808785 4.321953 13 H 2.195971 1.803784 2.314602 4.185237 4.314413 14 H 3.246476 2.281920 1.803792 2.525035 4.303420 15 C 1.605940 2.665512 3.987280 3.533131 3.826812 16 C 2.563309 3.261951 3.509186 2.244107 3.255356 17 C 3.524377 4.696842 4.728753 2.850975 3.234356 18 O 3.486195 5.039508 5.553046 4.030528 3.687096 19 C 2.558233 4.105449 5.257252 4.369595 4.052314 20 H 2.237907 2.439252 4.455048 4.279081 4.896213 21 H 3.364175 3.396920 3.766282 2.557578 4.192495 22 O 3.187889 4.806687 6.230301 5.531488 4.884703 23 O 4.643270 5.761952 5.346177 3.054754 3.507341 11 12 13 14 15 11 H 0.000000 12 H 2.472924 0.000000 13 H 3.544967 2.527164 0.000000 14 H 4.947857 4.165156 2.921531 0.000000 15 C 3.255675 2.244306 3.509327 3.261524 0.000000 16 C 3.826849 3.533317 3.987538 2.665529 1.548667 17 C 4.052044 4.369488 5.257370 4.105644 2.417184 18 O 3.687062 4.030268 5.553096 5.039489 2.415911 19 C 3.234797 2.850843 4.728827 4.696528 1.520319 20 H 4.192828 2.557845 3.766209 3.396057 1.114899 21 H 4.896354 4.279504 4.455632 2.439552 2.243588 22 O 3.507989 3.054471 5.346166 5.761529 2.512828 23 O 4.884218 5.531328 6.230418 4.807125 3.628100 16 17 18 19 20 16 C 0.000000 17 C 1.520356 0.000000 18 O 2.415934 1.401498 0.000000 19 C 2.417180 2.280245 1.401502 0.000000 20 H 2.243587 3.218659 3.211630 2.185852 0.000000 21 H 1.114912 2.185819 3.211495 3.218492 2.447699 22 O 3.628092 3.402207 2.223074 1.221108 2.913976 23 O 2.512878 1.221108 2.223064 3.402203 4.395060 21 22 23 21 H 0.000000 22 O 4.394870 0.000000 23 O 2.913990 4.422286 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011623 0.8990888 0.6704683 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7156856430 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.150977603098 A.U. after 12 cycles Convg = 0.4262D-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 83.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005500179 -0.000038638 0.000043348 2 6 0.005494268 0.000030413 0.000045581 3 6 0.021951698 0.006267197 -0.017181117 4 6 -0.001516176 0.000273122 -0.002641208 5 6 -0.001510626 -0.000275183 -0.002655899 6 6 0.022019111 -0.006297820 -0.017245219 7 1 -0.001436939 0.000197106 0.000268061 8 1 0.001903727 -0.000232129 0.002050795 9 1 0.001187757 0.000410370 -0.000937626 10 1 -0.003433314 -0.000580051 0.000108547 11 1 -0.003433994 0.000580844 0.000106633 12 1 0.001189560 -0.000412431 -0.000940078 13 1 0.001906673 0.000231729 0.002053549 14 1 -0.001434578 -0.000198369 0.000267972 15 6 -0.015656304 0.002974993 0.020616624 16 6 -0.015607307 -0.002939848 0.020562341 17 6 -0.007735533 -0.000173067 0.006592754 18 8 -0.003312318 0.000000483 -0.011657410 19 6 -0.007737778 0.000175674 0.006605947 20 1 0.000166220 -0.001431594 0.000679769 21 1 0.000166868 0.001435533 0.000676730 22 8 0.000668254 -0.002421216 -0.003710371 23 8 0.000660551 0.002422881 -0.003709722 ------------------------------------------------------------------- Cartesian Forces: Max 0.022019111 RMS 0.007142261 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 = 0.25864 NET REACTION COORDINATE UP TO THIS POINT = 3.88206 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.469310 0.761580 -0.527837 2 6 0 -2.469200 -0.761495 -0.528177 3 6 0 -1.165994 -1.285359 0.087204 4 6 0 -0.921621 -0.672211 1.435546 5 6 0 -0.921684 0.671604 1.435810 6 6 0 -1.166105 1.285217 0.087696 7 1 0 -2.537244 1.143234 -1.580419 8 1 0 -3.354476 -1.158820 0.027892 9 1 0 -1.165685 -2.402060 0.128474 10 1 0 -0.687547 -1.311677 2.292493 11 1 0 -0.687672 1.310744 2.293019 12 1 0 -1.165677 2.401899 0.129295 13 1 0 -3.354632 1.158551 0.028409 14 1 0 -2.537075 -1.142679 -1.580930 15 6 0 0.002029 0.775719 -0.837344 16 6 0 0.002179 -0.775719 -0.837436 17 6 0 1.347520 -1.140198 -0.231210 18 8 0 2.057616 0.000146 0.164221 19 6 0 1.347378 1.140371 -0.231307 20 1 0 -0.102615 1.213122 -1.859040 21 1 0 -0.102135 -1.213044 -1.859207 22 8 0 1.871819 2.210089 0.035342 23 8 0 1.872113 -2.209822 0.035523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523075 0.000000 3 C 2.503371 1.533451 0.000000 4 C 2.882008 2.501835 1.501231 0.000000 5 C 2.501830 2.881983 2.389169 1.343815 0.000000 6 C 1.533434 2.503275 2.570576 2.389142 1.501224 7 H 1.121697 2.177116 3.249516 3.873257 3.453999 8 H 2.186388 1.118389 2.192940 2.852554 3.354276 9 H 3.484079 2.195859 1.117464 2.181830 3.349041 10 H 3.927765 3.381297 2.256747 1.094562 2.173047 11 H 3.381278 3.927743 3.440082 2.173040 1.094563 12 H 2.195889 3.484035 3.687498 3.349030 2.181842 13 H 1.118387 2.186401 3.281202 3.354291 2.852566 14 H 2.177108 1.121694 2.163999 3.454006 3.873220 15 C 2.490685 2.926702 2.543051 2.848799 2.455873 16 C 2.927012 2.490695 1.574586 2.455721 2.848844 17 C 4.274686 3.846941 2.537757 2.854135 3.348263 18 O 4.642390 4.642367 3.471327 3.308199 3.308174 19 C 3.846884 4.274517 3.507514 3.348463 2.854411 20 H 2.752678 3.357236 3.340815 3.883239 3.438045 21 H 3.357857 2.752914 2.219355 3.437943 3.883387 22 O 4.610938 5.290776 4.631323 4.251062 3.483088 23 O 5.290989 4.611118 3.176067 3.482709 4.250732 6 7 8 9 10 6 C 0.000000 7 H 2.163975 0.000000 8 H 3.281137 2.924720 0.000000 9 H 3.687503 4.167805 2.519240 0.000000 10 H 3.440060 4.944433 3.502042 2.469925 0.000000 11 H 2.256768 4.295637 4.282685 4.324195 2.622421 12 H 1.117456 2.527560 4.180890 4.803959 4.324197 13 H 2.192991 1.804629 2.317371 4.180843 4.282691 14 H 3.249392 2.285913 1.804636 2.527610 4.295663 15 C 1.574746 2.671168 3.969535 3.520602 3.824738 16 C 2.543268 3.268497 3.487506 2.223032 3.249527 17 C 3.507513 4.703809 4.709166 2.835113 3.246533 18 O 3.471259 5.046103 5.536472 4.020141 3.712996 19 C 2.537783 4.112226 5.240315 4.358181 4.064853 20 H 2.219457 2.451517 4.445360 4.260267 4.894077 21 H 3.341223 3.399930 3.760559 2.548680 4.193930 22 O 3.176021 4.815465 6.218020 5.523316 4.903868 23 O 4.631284 5.770328 5.331220 3.045293 3.528801 11 12 13 14 15 11 H 0.000000 12 H 2.469981 0.000000 13 H 3.502042 2.519448 0.000000 14 H 4.944396 4.167689 2.924727 0.000000 15 C 3.249786 2.223149 3.487587 3.268061 0.000000 16 C 3.824783 3.520754 3.969794 2.671190 1.551438 17 C 4.064585 4.358047 5.240408 4.112399 2.418363 18 O 3.712957 4.019857 5.536494 5.046066 2.414556 19 C 3.246948 2.834948 4.709212 4.703485 1.519939 20 H 4.194212 2.548877 3.760460 3.399079 1.116305 21 H 4.894214 4.260642 4.445929 2.451800 2.238355 22 O 3.529436 3.044996 5.331188 5.769899 2.512989 23 O 4.903384 5.523127 6.218106 4.815875 3.629403 16 17 18 19 20 16 C 0.000000 17 C 1.519965 0.000000 18 O 2.414560 1.400353 0.000000 19 C 2.418336 2.280569 1.400354 0.000000 20 H 2.238335 3.207933 3.198670 2.181121 0.000000 21 H 1.116311 2.181096 3.198533 3.207757 2.426166 22 O 3.629372 3.401524 2.221481 1.220835 2.912219 23 O 2.513038 1.220836 2.221471 3.401520 4.382404 21 22 23 21 H 0.000000 22 O 4.382197 0.000000 23 O 2.912254 4.419911 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050968 0.9029824 0.6722159 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2689900073 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.154895249462 A.U. after 12 cycles Convg = 0.4597D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.65D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=3.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.41D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 48 RMS=7.88D-07 Max=5.19D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.61D-08 Max=6.88D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.93D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=5.62D-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 0.004842997 0.000068857 0.000511453 2 6 0.004834415 -0.000078325 0.000514079 3 6 0.012820184 0.002415844 -0.009645855 4 6 -0.002501725 0.000012145 -0.002144342 5 6 -0.002494090 -0.000014859 -0.002159745 6 6 0.012865994 -0.002440162 -0.009689476 7 1 -0.001136536 0.000212247 0.000335597 8 1 0.001551116 -0.000041239 0.001665981 9 1 0.000939550 0.000149337 -0.000712419 10 1 -0.002898614 -0.000337439 0.000015010 11 1 -0.002898763 0.000338514 0.000012564 12 1 0.000941165 -0.000151040 -0.000714616 13 1 0.001554829 0.000041067 0.001668823 14 1 -0.001134263 -0.000213538 0.000335275 15 6 -0.007223634 0.000690655 0.012291996 16 6 -0.007199535 -0.000665180 0.012259198 17 6 -0.006058505 -0.000256750 0.005799438 18 8 -0.002269874 0.000001327 -0.010316205 19 6 -0.006060674 0.000261073 0.005814574 20 1 0.000171852 -0.001017383 0.000450447 21 1 0.000172027 0.001021406 0.000448004 22 8 0.000595583 -0.001790937 -0.003370034 23 8 0.000586504 0.001794377 -0.003369749 ------------------------------------------------------------------- Cartesian Forces: Max 0.012865994 RMS 0.004377390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25809 NET REACTION COORDINATE UP TO THIS POINT = 4.14015 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463831 0.761711 -0.526711 2 6 0 -2.463733 -0.761639 -0.527048 3 6 0 -1.154678 -1.284349 0.079044 4 6 0 -0.925842 -0.672181 1.433223 5 6 0 -0.925894 0.671571 1.433469 6 6 0 -1.154747 1.284184 0.079495 7 1 0 -2.551371 1.146632 -1.575942 8 1 0 -3.336427 -1.158191 0.049701 9 1 0 -1.154069 -2.401713 0.120104 10 1 0 -0.725532 -1.316151 2.295066 11 1 0 -0.725652 1.315233 2.295557 12 1 0 -1.154043 2.401533 0.120898 13 1 0 -3.336533 1.157919 0.050259 14 1 0 -2.551172 -1.146094 -1.576455 15 6 0 -0.002871 0.775781 -0.826645 16 6 0 -0.002706 -0.775756 -0.826764 17 6 0 1.341414 -1.140558 -0.224764 18 8 0 2.056414 0.000148 0.155355 19 6 0 1.341272 1.140737 -0.224842 20 1 0 -0.099489 1.202061 -1.855045 21 1 0 -0.099015 -1.201930 -1.855238 22 8 0 1.872442 2.208916 0.032415 23 8 0 1.872726 -2.208644 0.032595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523350 0.000000 3 C 2.503435 1.534340 0.000000 4 C 2.874509 2.493145 1.503634 0.000000 5 C 2.493127 2.874485 2.390069 1.343752 0.000000 6 C 1.534329 2.503343 2.568533 2.390050 1.503633 7 H 1.121032 2.179302 3.255672 3.873693 3.453174 8 H 2.186252 1.118699 2.185590 2.821570 3.327688 9 H 3.484408 2.196331 1.118118 2.183495 3.349935 10 H 3.911729 3.360529 2.257417 1.094347 2.175668 11 H 3.360484 3.911703 3.443083 2.175664 1.094347 12 H 2.196351 3.484361 3.686120 3.349924 2.183498 13 H 1.118697 2.186267 3.275056 3.327655 2.821522 14 H 2.179292 1.121030 2.170251 3.453180 3.873639 15 C 2.479210 2.917064 2.528057 2.838217 2.443552 16 C 2.917357 2.479250 1.551191 2.443450 2.838254 17 C 4.264938 3.835896 2.518621 2.847587 3.342789 18 O 4.634416 4.634407 3.459317 3.313431 3.313389 19 C 3.835830 4.264789 3.493302 3.343001 2.847833 20 H 2.747452 3.348036 3.322102 3.874061 3.432010 21 H 3.348615 2.747697 2.205145 3.431946 3.874187 22 O 4.605463 5.285793 4.622611 4.253631 3.486699 23 O 5.285978 4.605638 3.165700 3.486325 4.253277 6 7 8 9 10 6 C 0.000000 7 H 2.170242 0.000000 8 H 3.275028 2.927667 0.000000 9 H 3.686121 4.173700 2.512765 0.000000 10 H 3.443068 4.937984 3.447229 2.468309 0.000000 11 H 2.257436 4.283711 4.240029 4.328029 2.631385 12 H 1.118116 2.531119 4.176063 4.803246 4.328025 13 H 2.185632 1.805862 2.316110 4.176004 4.239989 14 H 3.255522 2.292726 1.805867 2.531163 4.283755 15 C 1.551252 2.682131 3.952319 3.509709 3.826683 16 C 2.528212 3.279105 3.468161 2.205885 3.249666 17 C 3.493246 4.712822 4.685919 2.817247 3.263839 18 O 3.459200 5.054058 5.516851 4.009661 3.748364 19 C 2.518593 4.120458 5.219320 4.346799 4.081411 20 H 2.205167 2.468339 4.435833 4.242704 4.894563 21 H 3.322427 3.407021 3.756533 2.540589 4.198880 22 O 3.165631 4.825492 6.202420 5.515919 4.929012 23 O 4.622515 5.780822 5.314040 3.034209 3.558970 11 12 13 14 15 11 H 0.000000 12 H 2.468341 0.000000 13 H 3.447146 2.512932 0.000000 14 H 4.937929 4.173564 2.927707 0.000000 15 C 3.249857 2.205925 3.468183 3.278667 0.000000 16 C 3.826719 3.509815 3.952552 2.682138 1.551537 17 C 4.081139 4.346630 5.219371 4.120598 2.416965 18 O 3.748307 4.009349 5.516826 5.053997 2.409686 19 C 3.264205 2.817044 4.685919 4.712491 1.517261 20 H 4.199094 2.540702 3.756406 3.406199 1.117432 21 H 4.894679 4.243010 4.436364 2.468585 2.231275 22 O 3.559575 3.033899 5.313975 5.780391 2.511704 23 O 4.928517 5.515692 6.202455 4.825861 3.628079 16 17 18 19 20 16 C 0.000000 17 C 1.517282 0.000000 18 O 2.409681 1.398901 0.000000 19 C 2.416926 2.281295 1.398901 0.000000 20 H 2.231253 3.197168 3.183430 2.176491 0.000000 21 H 1.117434 2.176476 3.183293 3.196984 2.403991 22 O 3.628035 3.401045 2.219824 1.220381 2.909428 23 O 2.511755 1.220383 2.219814 3.401040 4.368721 21 22 23 21 H 0.000000 22 O 4.368495 0.000000 23 O 2.909493 4.417561 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3085672 0.9067804 0.6737986 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7925517647 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.157176329678 A.U. after 12 cycles Convg = 0.6084D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.82D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.41D-04 Max=4.18D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.19D-05 Max=4.10D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.21D-06 Max=5.33D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.63D-07 Max=5.26D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.33D-08 Max=6.52D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-08 Max=7.53D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=6.14D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003262074 0.000193317 0.001066658 2 6 0.003254656 -0.000203126 0.001068424 3 6 0.004897327 -0.000560214 -0.003243311 4 6 -0.003603023 -0.000202495 -0.001046489 5 6 -0.003594709 0.000199751 -0.001058338 6 6 0.004913287 0.000548775 -0.003260789 7 1 -0.000679532 0.000162218 0.000370223 8 1 0.000958621 0.000150640 0.001009269 9 1 0.000558666 -0.000056730 -0.000375521 10 1 -0.002056808 0.000012472 -0.000086436 11 1 -0.002056119 -0.000011551 -0.000088600 12 1 0.000559314 0.000055933 -0.000376833 13 1 0.000961789 -0.000151099 0.001011024 14 1 -0.000678053 -0.000163432 0.000369617 15 6 -0.000854304 -0.000466093 0.004522353 16 6 -0.000856728 0.000477260 0.004515183 17 6 -0.003166197 -0.000315890 0.003966811 18 8 -0.000323891 0.000001432 -0.007628264 19 6 -0.003165199 0.000320981 0.003980134 20 1 0.000227031 -0.000482378 0.000188116 21 1 0.000226154 0.000485049 0.000187263 22 8 0.000612754 -0.000734317 -0.002544674 23 8 0.000602889 0.000739496 -0.002545822 ------------------------------------------------------------------- Cartesian Forces: Max 0.007628264 RMS 0.002100855 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 = 4.39608 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.457965 0.762103 -0.523515 2 6 0 -2.457881 -0.762057 -0.523848 3 6 0 -1.147232 -1.286694 0.074787 4 6 0 -0.936725 -0.672300 1.431668 5 6 0 -0.936756 0.671684 1.431891 6 6 0 -1.147279 1.286511 0.075209 7 1 0 -2.564930 1.150748 -1.568747 8 1 0 -3.320305 -1.154221 0.072034 9 1 0 -1.142756 -2.404321 0.113613 10 1 0 -0.772972 -1.317561 2.300144 11 1 0 -0.773058 1.316660 2.300588 12 1 0 -1.142729 2.404125 0.114382 13 1 0 -3.320361 1.153930 0.072631 14 1 0 -2.564704 -1.150242 -1.569266 15 6 0 -0.002374 0.775028 -0.820395 16 6 0 -0.002222 -0.774983 -0.820518 17 6 0 1.337421 -1.141163 -0.218137 18 8 0 2.058472 0.000149 0.143798 19 6 0 1.337286 1.141354 -0.218189 20 1 0 -0.092887 1.194883 -1.852667 21 1 0 -0.092451 -1.194706 -1.852869 22 8 0 1.873911 2.208762 0.028588 23 8 0 1.874176 -2.208479 0.028763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524160 0.000000 3 C 2.504707 1.533431 0.000000 4 C 2.862590 2.479116 1.504300 0.000000 5 C 2.479085 2.862577 2.391919 1.343984 0.000000 6 C 1.533419 2.504631 2.573205 2.391914 1.504300 7 H 1.120267 2.182223 3.263771 3.870019 3.447359 8 H 2.184171 1.119216 2.177109 2.786092 3.296125 9 H 3.487398 2.198396 1.118310 2.186233 3.352924 10 H 3.890662 3.335031 2.256820 1.094270 2.176645 11 H 3.334967 3.890647 3.445526 2.176642 1.094270 12 H 2.198407 3.487359 3.691034 3.352919 2.186232 13 H 1.119216 2.184185 3.267895 3.296030 2.785986 14 H 2.182213 1.120266 2.175030 3.447368 3.869957 15 C 2.473507 2.912059 2.522449 2.835411 2.440603 16 C 2.912305 2.473548 1.540931 2.440529 2.835410 17 C 4.256834 3.826421 2.506089 2.848408 3.343784 18 O 4.628616 4.628623 3.455035 3.328963 3.328893 19 C 3.826354 4.256723 3.486270 3.344023 2.848617 20 H 2.747278 3.344932 3.314355 3.871083 3.431351 21 H 3.345436 2.747497 2.199291 3.431310 3.871164 22 O 4.600304 5.281607 4.620352 4.262490 3.497388 23 O 5.281744 4.600461 3.159227 3.497021 4.262095 6 7 8 9 10 6 C 0.000000 7 H 2.175031 0.000000 8 H 3.267908 2.928419 0.000000 9 H 3.691034 4.182276 2.511215 0.000000 10 H 3.445523 4.926660 3.388223 2.469555 0.000000 11 H 2.256826 4.267329 4.190486 4.331886 2.634220 12 H 1.118310 2.535061 4.171985 4.808446 4.331884 13 H 2.177124 1.806878 2.308151 4.171905 4.190378 14 H 3.263611 2.300990 1.806880 2.535100 4.267391 15 C 1.540951 2.695903 3.940444 3.504440 3.835428 16 C 2.522546 3.291772 3.456898 2.197307 3.259905 17 C 3.486170 4.722854 4.666774 2.803016 3.290382 18 O 3.454890 5.062859 5.501723 4.003779 3.795162 19 C 2.506035 4.129333 5.200677 4.339644 4.103833 20 H 2.199282 2.488685 4.431590 4.233527 4.901094 21 H 3.314601 3.419800 3.758448 2.536406 4.210192 22 O 3.159163 4.834686 6.188006 5.512535 4.959930 23 O 4.620206 5.791555 5.300563 3.024472 3.600042 11 12 13 14 15 11 H 0.000000 12 H 2.469562 0.000000 13 H 3.388071 2.511336 0.000000 14 H 4.926598 4.182130 2.928490 0.000000 15 C 3.260039 2.197311 3.456892 3.291353 0.000000 16 C 3.835422 3.504500 3.940617 2.695877 1.550011 17 C 4.103534 4.339444 5.200666 4.129432 2.414446 18 O 3.795063 4.003454 5.501646 5.062780 2.403578 19 C 3.290671 2.802796 4.666734 4.722536 1.513782 20 H 4.210343 2.536476 3.758328 3.419036 1.118059 21 H 4.901162 4.233762 4.432047 2.488863 2.225750 22 O 3.600594 3.024177 5.300478 5.791144 2.509345 23 O 4.959399 5.512274 6.187967 4.834999 3.625441 16 17 18 19 20 16 C 0.000000 17 C 1.513802 0.000000 18 O 2.403580 1.397679 0.000000 19 C 2.414422 2.282517 1.397674 0.000000 20 H 2.225741 3.189762 3.168850 2.172505 0.000000 21 H 1.118059 2.172498 3.168726 3.189593 2.389589 22 O 3.625409 3.401572 2.219303 1.219928 2.904370 23 O 2.509394 1.219930 2.219288 3.401561 4.357980 21 22 23 21 H 0.000000 22 O 4.357757 0.000000 23 O 2.904461 4.417241 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3100906 0.9086578 0.6741717 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0455868681 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158296830948 A.U. after 12 cycles Convg = 0.5626D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.04D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.07D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.22D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=3.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.96D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.42D-07 Max=5.04D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.15D-08 Max=5.99D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.25D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.17D-09 Max=6.13D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001149671 0.000173887 0.001018405 2 6 0.001146939 -0.000182227 0.001019165 3 6 0.001338705 -0.000844093 -0.000476678 4 6 -0.003894363 -0.000236621 0.000172200 5 6 -0.003887843 0.000235275 0.000166668 6 6 0.001341708 0.000840793 -0.000482510 7 1 -0.000239910 0.000041849 0.000261975 8 1 0.000356251 0.000129669 0.000346411 9 1 0.000208888 -0.000061274 -0.000089844 10 1 -0.001139074 0.000220957 -0.000172501 11 1 -0.001137866 -0.000220282 -0.000173248 12 1 0.000208601 0.000061081 -0.000090342 13 1 0.000357532 -0.000130448 0.000346672 14 1 -0.000239461 -0.000042857 0.000261501 15 6 0.000646913 -0.000181950 0.001073265 16 6 0.000640966 0.000186337 0.001074419 17 6 -0.000156730 -0.000194686 0.001330540 18 8 0.001705313 0.000000741 -0.004263825 19 6 -0.000153035 0.000198963 0.001337150 20 1 0.000163829 -0.000093501 0.000062144 21 1 0.000162692 0.000094237 0.000062204 22 8 0.000714549 0.000168498 -0.001390326 23 8 0.000705726 -0.000164350 -0.001393445 ------------------------------------------------------------------- Cartesian Forces: Max 0.004263825 RMS 0.001058683 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 = 4.64841 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455213 0.762500 -0.520261 2 6 0 -2.455136 -0.762489 -0.520591 3 6 0 -1.143871 -1.288880 0.074253 4 6 0 -0.954061 -0.672379 1.433103 5 6 0 -0.954069 0.671763 1.433310 6 6 0 -1.143910 1.288687 0.074656 7 1 0 -2.572157 1.152647 -1.563242 8 1 0 -3.312852 -1.151485 0.084463 9 1 0 -1.136097 -2.406516 0.111728 10 1 0 -0.818254 -1.316704 2.306749 11 1 0 -0.818283 1.315815 2.307159 12 1 0 -1.136094 2.406312 0.112476 13 1 0 -3.312885 1.151161 0.085071 14 1 0 -2.571917 -1.152185 -1.563760 15 6 0 0.000235 0.774654 -0.816021 16 6 0 0.000368 -0.774592 -0.816140 17 6 0 1.339533 -1.141529 -0.216043 18 8 0 2.066371 0.000151 0.131961 19 6 0 1.339412 1.141736 -0.216077 20 1 0 -0.087554 1.192631 -1.849704 21 1 0 -0.087162 -1.192429 -1.849902 22 8 0 1.876929 2.209831 0.024933 23 8 0 1.877165 -2.209538 0.025096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524990 0.000000 3 C 2.506237 1.533083 0.000000 4 C 2.850958 2.465414 1.504186 0.000000 5 C 2.465381 2.850967 2.393153 1.344142 0.000000 6 C 1.533073 2.506184 2.577568 2.393157 1.504186 7 H 1.119688 2.183704 3.268402 3.863553 3.439300 8 H 2.182791 1.119413 2.173352 2.759033 3.272228 9 H 3.490292 2.200571 1.118291 2.187784 3.354924 10 H 3.872300 3.313667 2.256289 1.094009 2.176084 11 H 3.313608 3.872313 3.446203 2.176081 1.094008 12 H 2.200579 3.490264 3.695398 3.354926 2.187783 13 H 1.119413 2.182800 3.264742 3.272084 2.758910 14 H 2.183696 1.119688 2.177404 3.439311 3.863502 15 C 2.473225 2.911861 2.521852 2.839567 2.445561 16 C 2.912057 2.473256 1.538368 2.445502 2.839528 17 C 4.256521 3.825693 2.504651 2.863627 3.356934 18 O 4.631554 4.631573 3.459854 3.356826 3.356729 19 C 3.825640 4.256453 3.486959 3.357205 2.863810 20 H 2.749225 3.345815 3.312901 3.873747 3.435161 21 H 3.346245 2.749403 2.197341 3.435126 3.873786 22 O 4.599940 5.281957 4.622623 4.278385 3.516209 23 O 5.282037 4.600060 3.158589 3.515848 4.277949 6 7 8 9 10 6 C 0.000000 7 H 2.177408 0.000000 8 H 3.264789 2.927898 0.000000 9 H 3.695398 4.187533 2.512789 0.000000 10 H 3.446208 4.914336 3.344977 2.471201 0.000000 11 H 2.256288 4.252376 4.153411 4.333206 2.632519 12 H 1.118291 2.538106 4.170969 4.812827 4.333208 13 H 2.173355 1.807102 2.302646 4.170873 4.153239 14 H 3.268252 2.304833 1.807103 2.538146 4.252439 15 C 1.538377 2.705258 3.936677 3.503114 3.846477 16 C 2.521907 3.300045 3.454065 2.194463 3.273601 17 C 3.486825 4.730698 4.662090 2.799351 3.324336 18 O 3.459699 5.071282 5.501324 4.006028 3.845110 19 C 2.504598 4.137069 5.195454 4.338858 4.130871 20 H 2.197334 2.501382 4.431527 4.230900 4.909866 21 H 3.313092 3.428813 3.761452 2.534218 4.222284 22 O 3.158551 4.840899 6.183511 5.513303 4.990705 23 O 4.622438 5.798584 5.297101 3.020936 3.642578 11 12 13 14 15 11 H 0.000000 12 H 2.471198 0.000000 13 H 3.344820 2.512882 0.000000 14 H 4.914293 4.187393 2.927982 0.000000 15 C 3.273695 2.194460 3.454054 3.299665 0.000000 16 C 3.846426 3.503144 3.936795 2.705211 1.549246 17 C 4.130528 4.338643 5.195391 4.137136 2.413597 18 O 3.844956 4.005717 5.501220 5.071200 2.401550 19 C 3.324556 2.799147 4.662043 4.730414 1.512639 20 H 4.222399 2.534287 3.761361 3.428117 1.118442 21 H 4.909886 4.231090 4.431910 2.501501 2.223952 22 O 3.643073 3.020690 5.297033 5.798218 2.507771 23 O 4.990127 5.513024 6.183406 4.841156 3.624327 16 17 18 19 20 16 C 0.000000 17 C 1.512653 0.000000 18 O 2.401560 1.397439 0.000000 19 C 2.413592 2.283266 1.397432 0.000000 20 H 2.223949 3.186491 3.160443 2.169691 0.000000 21 H 1.118442 2.169687 3.160338 3.186349 2.385059 22 O 3.624315 3.402717 2.220367 1.219769 2.899682 23 O 2.507811 1.219770 2.220348 3.402702 4.353131 21 22 23 21 H 0.000000 22 O 4.352934 0.000000 23 O 2.899777 4.419369 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098358 0.9067799 0.6726470 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9044647951 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158890974158 A.U. after 12 cycles Convg = 0.3425D-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 0.000165325 0.000063797 0.000273640 2 6 0.000164730 -0.000069629 0.000274549 3 6 0.000259814 -0.000177233 0.000238614 4 6 -0.002983487 -0.000131298 0.000631012 5 6 -0.002980219 0.000131428 0.000628823 6 6 0.000259918 0.000176080 0.000235942 7 1 -0.000052819 0.000005277 0.000067634 8 1 0.000067788 0.000025285 0.000071558 9 1 0.000054428 -0.000007243 0.000004877 10 1 -0.000608687 0.000133819 -0.000104831 11 1 -0.000607885 -0.000133192 -0.000104739 12 1 0.000053993 0.000007227 0.000004602 13 1 0.000067996 -0.000025784 0.000071479 14 1 -0.000052734 -0.000005960 0.000067635 15 6 0.000414493 -0.000055545 0.000855864 16 6 0.000412169 0.000058479 0.000856424 17 6 0.000747227 -0.000016887 0.000006334 18 8 0.002099099 0.000000403 -0.002656193 19 6 0.000749419 0.000019360 0.000008338 20 1 0.000044177 -0.000022215 0.000059099 21 1 0.000043689 0.000022487 0.000059126 22 8 0.000843994 0.000218030 -0.000773179 23 8 0.000837572 -0.000216686 -0.000776608 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983487 RMS 0.000733184 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 = 0.25344 NET REACTION COORDINATE UP TO THIS POINT = 4.90185 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454640 0.762715 -0.520310 2 6 0 -2.454565 -0.762737 -0.520633 3 6 0 -1.143796 -1.289389 0.076428 4 6 0 -0.971957 -0.672384 1.437206 5 6 0 -0.971952 0.671774 1.437404 6 6 0 -1.143839 1.289192 0.076818 7 1 0 -2.572705 1.153297 -1.562707 8 1 0 -3.311814 -1.150862 0.085766 9 1 0 -1.134341 -2.407003 0.113328 10 1 0 -0.855219 -1.316359 2.313598 11 1 0 -0.855213 1.315487 2.313989 12 1 0 -1.134372 2.406795 0.114059 13 1 0 -3.311845 1.150507 0.086365 14 1 0 -2.572463 -1.152881 -1.563213 15 6 0 0.002169 0.774408 -0.809626 16 6 0 0.002293 -0.774329 -0.809744 17 6 0 1.344317 -1.141631 -0.216821 18 8 0 2.076868 0.000152 0.119362 19 6 0 1.344207 1.141850 -0.216844 20 1 0 -0.086078 1.191056 -1.844273 21 1 0 -0.085712 -1.190834 -1.844469 22 8 0 1.881686 2.210569 0.021366 23 8 0 1.881895 -2.210273 0.021512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525452 0.000000 3 C 2.507098 1.533610 0.000000 4 C 2.844244 2.457523 1.503975 0.000000 5 C 2.457494 2.844270 2.393313 1.344158 0.000000 6 C 1.533604 2.507063 2.578582 2.393320 1.503976 7 H 1.119412 2.184276 3.270360 3.859401 3.434376 8 H 2.182625 1.119481 2.172459 2.744132 3.259430 9 H 3.491676 2.201933 1.118263 2.188133 3.355356 10 H 3.861571 3.301101 2.255867 1.093799 2.175780 11 H 3.301057 3.861609 3.446061 2.175777 1.093799 12 H 2.201938 3.491658 3.696388 3.355360 2.188131 13 H 1.119481 2.182631 3.263990 3.259260 2.744010 14 H 2.184270 1.119413 2.179024 3.434386 3.859366 15 C 2.473814 2.912366 2.521426 2.844359 2.451242 16 C 2.912524 2.473837 1.537566 2.451191 2.844299 17 C 4.260366 3.829800 2.509689 2.884636 3.374907 18 O 4.639531 4.639556 3.469501 3.388857 3.388748 19 C 3.829762 4.260329 3.491002 3.375195 2.884805 20 H 2.747079 3.343510 3.310660 3.876247 3.438579 21 H 3.343886 2.747230 2.195245 3.438548 3.876264 22 O 4.603631 5.285583 4.626692 4.296428 3.537838 23 O 5.285619 4.603712 3.163203 3.537480 4.295974 6 7 8 9 10 6 C 0.000000 7 H 2.179029 0.000000 8 H 3.264056 2.927950 0.000000 9 H 3.696388 4.189716 2.513968 0.000000 10 H 3.446068 4.906597 3.320464 2.471558 0.000000 11 H 2.255866 4.243213 4.133127 4.333330 2.631846 12 H 1.118263 2.540000 4.171208 4.813798 4.333334 13 H 2.172458 1.807145 2.301369 4.171106 4.132918 14 H 3.270228 2.306178 1.807146 2.540041 4.243267 15 C 1.537570 2.709366 3.935845 3.502125 3.854990 16 C 2.521454 3.303530 3.453552 2.193086 3.283959 17 C 3.490852 4.735100 4.665962 2.802484 3.357307 18 O 3.469350 5.077167 5.510341 4.013265 3.891659 19 C 2.509645 4.141700 5.198714 4.341264 4.157332 20 H 2.195240 2.502803 4.428883 4.228131 4.915954 21 H 3.310817 3.429209 3.759673 2.532125 4.230534 22 O 3.163197 4.844452 6.186744 5.516054 5.018386 23 O 4.626488 5.802311 5.301047 3.024040 3.680290 11 12 13 14 15 11 H 0.000000 12 H 2.471553 0.000000 13 H 3.320327 2.514044 0.000000 14 H 4.906575 4.189587 2.928035 0.000000 15 C 3.284028 2.193082 3.453541 3.303191 0.000000 16 C 3.854912 3.502138 3.935926 2.709315 1.548737 17 C 4.156965 4.341050 5.198622 4.141747 2.413293 18 O 3.891477 4.012982 5.510230 5.077088 2.401429 19 C 3.357486 2.802310 4.665922 4.734850 1.512438 20 H 4.230625 2.532194 3.759599 3.428578 1.118874 21 H 4.915948 4.228293 4.429214 2.502894 2.222791 22 O 3.680748 3.023856 5.301012 5.801994 2.507128 23 O 5.017788 5.515773 6.186598 4.844661 3.623877 16 17 18 19 20 16 C 0.000000 17 C 1.512448 0.000000 18 O 2.401441 1.397612 0.000000 19 C 2.413297 2.283481 1.397605 0.000000 20 H 2.222790 3.183718 3.154750 2.167178 0.000000 21 H 1.118874 2.167174 3.154653 3.183590 2.381891 22 O 3.623876 3.403343 2.221180 1.219749 2.896914 23 O 2.507155 1.219749 2.221164 3.403330 4.350070 21 22 23 21 H 0.000000 22 O 4.349890 0.000000 23 O 2.897002 4.420842 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3093947 0.9028062 0.6703314 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6067873971 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159298915500 A.U. after 11 cycles Convg = 0.7952D-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 0.000041523 0.000018205 -0.000208762 2 6 0.000041612 -0.000021796 -0.000207626 3 6 -0.000127478 -0.000004703 0.000442868 4 6 -0.002084285 -0.000061180 0.000635775 5 6 -0.002083575 0.000062022 0.000634868 6 6 -0.000128403 0.000004430 0.000441441 7 1 0.000023519 0.000004509 -0.000016730 8 1 -0.000009859 0.000002162 -0.000031903 9 1 -0.000000531 0.000002732 0.000032561 10 1 -0.000351208 0.000058783 -0.000027427 11 1 -0.000350969 -0.000058417 -0.000027354 12 1 -0.000000898 -0.000002710 0.000032367 13 1 -0.000009912 -0.000002425 -0.000032075 14 1 0.000023517 -0.000004964 -0.000016571 15 6 0.000173183 -0.000026206 0.000917558 16 6 0.000172366 0.000028152 0.000917499 17 6 0.000616991 0.000012206 -0.000113444 18 8 0.001662421 0.000000086 -0.002179464 19 6 0.000617934 -0.000011068 -0.000112330 20 1 0.000003323 -0.000016358 0.000066649 21 1 0.000003118 0.000016565 0.000066645 22 8 0.000885800 0.000054228 -0.000605914 23 8 0.000881811 -0.000054254 -0.000608631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179464 RMS 0.000572790 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 = 0.25690 NET REACTION COORDINATE UP TO THIS POINT = 5.15875 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454193 0.762831 -0.523180 2 6 0 -2.454116 -0.762879 -0.523492 3 6 0 -1.145609 -1.289477 0.080300 4 6 0 -0.988465 -0.672362 1.442532 5 6 0 -0.988460 0.671763 1.442724 6 6 0 -1.145662 1.289280 0.080680 7 1 0 -2.568068 1.153591 -1.565875 8 1 0 -3.313770 -1.150789 0.079661 9 1 0 -1.135542 -2.407062 0.117175 10 1 0 -0.885114 -1.316237 2.320563 11 1 0 -0.885102 1.315382 2.320943 12 1 0 -1.135608 2.406854 0.117889 13 1 0 -3.313810 1.150413 0.080237 14 1 0 -2.567828 -1.153218 -1.566363 15 6 0 0.003007 0.774311 -0.801398 16 6 0 0.003125 -0.774217 -0.801518 17 6 0 1.348885 -1.141753 -0.217738 18 8 0 2.087269 0.000152 0.105683 19 6 0 1.348780 1.141979 -0.217752 20 1 0 -0.086581 1.189370 -1.837068 21 1 0 -0.086233 -1.189129 -1.837267 22 8 0 1.887677 2.210662 0.017430 23 8 0 1.887865 -2.210369 0.017559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525710 0.000000 3 C 2.507699 1.534295 0.000000 4 C 2.841155 2.453890 1.503729 0.000000 5 C 2.453864 2.841188 2.393190 1.344125 0.000000 6 C 1.534292 2.507675 2.578757 2.393196 1.503730 7 H 1.119318 2.184583 3.271370 3.857429 3.432053 8 H 2.182712 1.119497 2.172592 2.737399 3.253722 9 H 3.492438 2.202823 1.118238 2.188010 3.355276 10 H 3.856347 3.294939 2.255516 1.093708 2.175644 11 H 3.294905 3.856395 3.445814 2.175641 1.093708 12 H 2.202828 3.492426 3.696536 3.355279 2.188009 13 H 1.119497 2.182716 3.264071 3.253550 2.737286 14 H 2.184579 1.119318 2.180086 3.432063 3.857403 15 C 2.472927 2.911638 2.521097 2.847999 2.455525 16 C 2.911770 2.472946 1.537104 2.455481 2.847932 17 C 4.264287 3.834038 2.516575 2.905172 3.392514 18 O 4.647798 4.647823 3.480702 3.420465 3.420357 19 C 3.834012 4.264268 3.496111 3.392799 2.905335 20 H 2.741135 3.337960 3.307949 3.877526 3.440688 21 H 3.338294 2.741270 2.193037 3.440661 3.877534 22 O 4.608722 5.290152 4.632036 4.314503 3.559752 23 O 5.290160 4.608770 3.170795 3.559395 4.314049 6 7 8 9 10 6 C 0.000000 7 H 2.180091 0.000000 8 H 3.264144 2.928144 0.000000 9 H 3.696536 4.190828 2.514818 0.000000 10 H 3.445820 4.902732 3.308684 2.471342 0.000000 11 H 2.255515 4.238621 4.123563 4.333117 2.631619 12 H 1.118239 2.541195 4.171652 4.813917 4.333120 13 H 2.172592 1.807160 2.301202 4.171552 4.123347 14 H 3.271254 2.306808 1.807160 2.541234 4.238667 15 C 1.537106 2.709004 3.934880 3.501600 3.860801 16 C 2.521112 3.303289 3.452547 2.192429 3.290919 17 C 3.495960 4.735884 4.672138 2.808122 3.385877 18 O 3.480563 5.079044 5.522370 4.022602 3.933654 19 C 2.516544 4.142375 5.204288 4.345081 4.180448 20 H 2.193032 2.496518 4.423227 4.225365 4.919514 21 H 3.308084 3.423666 3.754074 2.530663 4.235790 22 O 3.170819 4.845402 6.193406 5.520252 5.042996 23 O 4.631826 5.803346 5.308821 3.031436 3.713854 11 12 13 14 15 11 H 0.000000 12 H 2.471338 0.000000 13 H 3.308565 2.514881 0.000000 14 H 4.902723 4.190713 2.928224 0.000000 15 C 3.290973 2.192426 3.452537 3.302988 0.000000 16 C 3.860716 3.501605 3.934940 2.708954 1.548527 17 C 4.180084 4.344878 5.204185 4.142410 2.413161 18 O 3.933470 4.022350 5.522265 5.078969 2.401305 19 C 3.386039 2.807979 4.672110 4.735662 1.512259 20 H 4.235866 2.530728 3.754009 3.423096 1.119336 21 H 4.919499 4.225508 4.423520 2.496596 2.221730 22 O 3.714296 3.031310 5.308818 5.803070 2.507103 23 O 5.042404 5.519983 6.193239 4.845573 3.623768 16 17 18 19 20 16 C 0.000000 17 C 1.512267 0.000000 18 O 2.401316 1.397770 0.000000 19 C 2.413167 2.283733 1.397765 0.000000 20 H 2.221730 3.180712 3.148674 2.164415 0.000000 21 H 1.119336 2.164413 3.148580 3.180591 2.378499 22 O 3.623771 3.403570 2.221256 1.219756 2.894805 23 O 2.507123 1.219756 2.221245 3.403560 4.346988 21 22 23 21 H 0.000000 22 O 4.346815 0.000000 23 O 2.894888 4.421031 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3090208 0.8984012 0.6679638 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2934998205 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159612844591 A.U. after 12 cycles Convg = 0.2154D-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 0.000063094 0.000011198 -0.000348338 2 6 0.000063352 -0.000013333 -0.000347148 3 6 -0.000224968 0.000008835 0.000445992 4 6 -0.001489884 -0.000030527 0.000534415 5 6 -0.001490317 0.000031605 0.000533953 6 6 -0.000226059 -0.000008765 0.000445007 7 1 0.000051326 0.000000241 -0.000028380 8 1 -0.000016767 0.000000733 -0.000069322 9 1 -0.000016361 0.000002329 0.000037362 10 1 -0.000222608 0.000028599 0.000004449 11 1 -0.000222649 -0.000028408 0.000004406 12 1 -0.000016629 -0.000002306 0.000037207 13 1 -0.000016832 -0.000000873 -0.000069551 14 1 0.000051290 -0.000000573 -0.000028221 15 6 0.000059396 -0.000010018 0.000835754 16 6 0.000059072 0.000011218 0.000835470 17 6 0.000437247 0.000014443 -0.000063479 18 8 0.001169405 -0.000000095 -0.001773561 19 6 0.000437659 -0.000013996 -0.000062432 20 1 -0.000006566 -0.000013368 0.000062179 21 1 -0.000006694 0.000013519 0.000062161 22 8 0.000783341 -0.000024604 -0.000522847 23 8 0.000781153 0.000024146 -0.000525077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773561 RMS 0.000450019 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 = 0.25823 NET REACTION COORDINATE UP TO THIS POINT = 5.41698 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453418 0.762912 -0.527428 2 6 0 -2.453338 -0.762981 -0.527725 3 6 0 -1.148194 -1.289545 0.085000 4 6 0 -1.003987 -0.672331 1.448326 5 6 0 -1.003988 0.671746 1.448513 6 6 0 -1.148259 1.289349 0.085369 7 1 0 -2.560526 1.153698 -1.570806 8 1 0 -3.316819 -1.150877 0.069897 9 1 0 -1.138012 -2.407095 0.122146 10 1 0 -0.911236 -1.316118 2.327573 11 1 0 -0.911237 1.315284 2.327942 12 1 0 -1.138111 2.406889 0.122841 13 1 0 -3.316872 1.150488 0.070442 14 1 0 -2.560292 -1.153367 -1.571269 15 6 0 0.003242 0.774308 -0.792306 16 6 0 0.003357 -0.774203 -0.792430 17 6 0 1.352994 -1.141918 -0.218439 18 8 0 2.096929 0.000151 0.091868 19 6 0 1.352892 1.142148 -0.218440 20 1 0 -0.087902 1.187618 -1.829050 21 1 0 -0.087571 -1.187360 -1.829253 22 8 0 1.894208 2.210431 0.013031 23 8 0 1.894382 -2.210142 0.013140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525892 0.000000 3 C 2.508238 1.534960 0.000000 4 C 2.839785 2.452268 1.503465 0.000000 5 C 2.452245 2.839819 2.393037 1.344077 0.000000 6 C 1.534959 2.508221 2.578894 2.393043 1.503466 7 H 1.119296 2.184757 3.271974 3.856469 3.430944 8 H 2.182853 1.119471 2.173106 2.734642 3.251419 9 H 3.493019 2.203526 1.118213 2.187720 3.355067 10 H 3.853793 3.291924 2.255213 1.093681 2.175535 11 H 3.291896 3.853842 3.445588 2.175533 1.093681 12 H 2.203530 3.493012 3.696641 3.355070 2.187720 13 H 1.119471 2.182856 3.264527 3.251257 2.734539 14 H 2.184754 1.119296 2.180778 3.430953 3.856450 15 C 2.470925 2.909990 2.520905 2.850914 2.458924 16 C 2.910102 2.470940 1.536727 2.458883 2.850849 17 C 4.267626 3.837632 2.523849 2.924718 3.409322 18 O 4.655211 4.655233 3.492017 3.450781 3.450683 19 C 3.837615 4.267617 3.501519 3.409593 2.924876 20 H 2.733178 3.330700 3.305169 3.878120 3.442057 21 H 3.330997 2.733299 2.190828 3.442034 3.878124 22 O 4.614029 5.294785 4.638019 4.332427 3.581579 23 O 5.294774 4.614053 3.179612 3.581224 4.331989 6 7 8 9 10 6 C 0.000000 7 H 2.180784 0.000000 8 H 3.264598 2.928302 0.000000 9 H 3.696641 4.191525 2.515554 0.000000 10 H 3.445594 4.900766 3.303215 2.470944 0.000000 11 H 2.255213 4.236331 4.119168 4.332790 2.631402 12 H 1.118214 2.542084 4.172202 4.813984 4.332793 13 H 2.173105 1.807142 2.301366 4.172110 4.118964 14 H 3.271873 2.307065 1.807143 2.542120 4.236371 15 C 1.536729 2.706087 3.933514 3.501430 3.865203 16 C 2.520912 3.300935 3.450951 2.192147 3.296145 17 C 3.501375 4.734385 4.678715 2.814566 3.411636 18 O 3.491893 5.078094 5.534800 4.032442 3.972404 19 C 2.523831 4.140516 5.210307 4.349451 4.201373 20 H 2.190823 2.486305 4.415932 4.222778 4.921797 21 H 3.305287 3.415092 3.746484 2.529652 4.239599 22 O 3.179659 4.844573 6.201325 5.525198 5.065981 23 O 4.637814 5.802630 5.318071 3.040738 3.745313 11 12 13 14 15 11 H 0.000000 12 H 2.470940 0.000000 13 H 3.303111 2.515608 0.000000 14 H 4.900762 4.191423 2.928374 0.000000 15 C 3.296192 2.192145 3.450942 3.300670 0.000000 16 C 3.865121 3.501431 3.933562 2.706041 1.548511 17 C 4.201029 4.349266 5.210205 4.140543 2.413106 18 O 3.972237 4.032224 5.534706 5.078025 2.400960 19 C 3.411792 2.814452 4.678698 4.734189 1.512013 20 H 4.239665 2.529711 3.746424 3.414582 1.119808 21 H 4.921781 4.222905 4.416193 2.486375 2.220731 22 O 3.745748 3.040660 5.318095 5.802389 2.507343 23 O 5.065416 5.524945 6.201152 4.844714 3.623824 16 17 18 19 20 16 C 0.000000 17 C 1.512019 0.000000 18 O 2.400968 1.397873 0.000000 19 C 2.413112 2.284066 1.397869 0.000000 20 H 2.220732 3.177576 3.142211 2.161485 0.000000 21 H 1.119807 2.161485 3.142121 3.177461 2.374977 22 O 3.623827 3.403636 2.220957 1.219767 2.892780 23 O 2.507357 1.219767 2.220949 3.403628 4.343718 21 22 23 21 H 0.000000 22 O 4.343552 0.000000 23 O 2.892860 4.420572 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086427 0.8940441 0.6656929 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.9919901972 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159853897330 A.U. after 12 cycles Convg = 0.2519D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+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 0.000070670 0.000012210 -0.000315078 2 6 0.000070879 -0.000013504 -0.000313961 3 6 -0.000206853 0.000009996 0.000366768 4 6 -0.001070542 -0.000019614 0.000407414 5 6 -0.001071193 0.000020716 0.000407058 6 6 -0.000207760 -0.000009818 0.000365925 7 1 0.000050618 -0.000002981 -0.000017214 8 1 -0.000006851 0.000002487 -0.000070324 9 1 -0.000016810 0.000002179 0.000031784 10 1 -0.000151471 0.000017828 0.000008023 11 1 -0.000151581 -0.000017705 0.000007930 12 1 -0.000016992 -0.000002157 0.000031644 13 1 -0.000006869 -0.000002564 -0.000070571 14 1 0.000050561 0.000002722 -0.000017096 15 6 0.000027915 -0.000005398 0.000665700 16 6 0.000027753 0.000006063 0.000665455 17 6 0.000316309 0.000012936 -0.000031142 18 8 0.000772609 -0.000000140 -0.001310300 19 6 0.000316500 -0.000012850 -0.000030208 20 1 -0.000006611 -0.000010110 0.000050009 21 1 -0.000006706 0.000010205 0.000050002 22 8 0.000608705 -0.000043002 -0.000439876 23 8 0.000607718 0.000042499 -0.000441940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310300 RMS 0.000336117 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 = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 5.67572 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452380 0.762982 -0.532163 2 6 0 -2.452297 -0.763069 -0.532442 3 6 0 -1.151014 -1.289620 0.090042 4 6 0 -1.019199 -0.672296 1.454286 5 6 0 -1.019211 0.671729 1.454468 6 6 0 -1.151091 1.289427 0.090398 7 1 0 -2.551750 1.153734 -1.576316 8 1 0 -3.320101 -1.151015 0.058759 9 1 0 -1.140886 -2.407131 0.127572 10 1 0 -0.936137 -1.315992 2.334568 11 1 0 -0.936158 1.315186 2.334925 12 1 0 -1.141015 2.406928 0.128241 13 1 0 -3.320167 1.150621 0.059265 14 1 0 -2.551526 -1.153446 -1.576749 15 6 0 0.003297 0.774335 -0.782851 16 6 0 0.003409 -0.774221 -0.782978 17 6 0 1.356904 -1.142097 -0.218987 18 8 0 2.105909 0.000148 0.078584 19 6 0 1.356802 1.142326 -0.218975 20 1 0 -0.089449 1.185838 -1.820687 21 1 0 -0.089136 -1.185569 -1.820893 22 8 0 1.901010 2.210110 0.008039 23 8 0 1.901177 -2.209827 0.008122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526051 0.000000 3 C 2.508758 1.535604 0.000000 4 C 2.839016 2.451346 1.503205 0.000000 5 C 2.451326 2.839047 2.392889 1.344026 0.000000 6 C 1.535604 2.508746 2.579047 2.392895 1.503206 7 H 1.119293 2.184879 3.272428 3.855858 3.430255 8 H 2.183006 1.119422 2.173736 2.733279 3.250307 9 H 3.493548 2.204168 1.118187 2.187380 3.354823 10 H 3.852177 3.290017 2.254942 1.093681 2.175434 11 H 3.289993 3.852222 3.445385 2.175432 1.093682 12 H 2.204171 3.493543 3.696759 3.354826 2.187380 13 H 1.119422 2.183008 3.265111 3.250164 2.733190 14 H 2.184876 1.119293 2.181323 3.430263 3.855843 15 C 2.468465 2.907964 2.520770 2.853598 2.462041 16 C 2.908058 2.468478 1.536389 2.462005 2.853540 17 C 4.270603 3.840824 2.531188 2.943879 3.425835 18 O 4.661859 4.661877 3.503025 3.480092 3.480008 19 C 3.840815 4.270601 3.506992 3.426083 2.944030 20 H 2.724435 3.322780 3.302378 3.878473 3.443168 21 H 3.323040 2.724544 2.188626 3.443148 3.878477 22 O 4.619307 5.299357 4.644317 4.350577 3.603673 23 O 5.299335 4.619313 3.188943 3.603330 4.350167 6 7 8 9 10 6 C 0.000000 7 H 2.181328 0.000000 8 H 3.265174 2.928430 0.000000 9 H 3.696759 4.192079 2.516255 0.000000 10 H 3.445390 4.899465 3.299971 2.470494 0.000000 11 H 2.254941 4.234856 4.116584 4.332432 2.631178 12 H 1.118187 2.542869 4.172794 4.814060 4.332435 13 H 2.173736 1.807097 2.301636 4.172712 4.116404 14 H 3.272342 2.307180 1.807097 2.542899 4.234891 15 C 1.536391 2.702183 3.931953 3.501392 3.869148 16 C 2.520774 3.297762 3.449089 2.192009 3.300811 17 C 3.506860 4.731887 4.685253 2.821235 3.436411 18 O 3.502918 5.075750 5.546815 4.042162 4.009455 19 C 2.531182 4.137546 5.216318 4.353985 4.221549 20 H 2.188621 2.474606 4.407983 4.220268 4.923635 21 H 3.302482 3.405381 3.738104 2.528815 4.242909 22 O 3.189006 4.842848 6.209648 5.530491 5.088765 23 O 4.644124 5.801080 5.327794 3.050794 3.776459 11 12 13 14 15 11 H 0.000000 12 H 2.470491 0.000000 13 H 3.299880 2.516301 0.000000 14 H 4.899464 4.191992 2.928493 0.000000 15 C 3.300852 2.192008 3.449082 3.297534 0.000000 16 C 3.869073 3.501391 3.931991 2.702143 1.548556 17 C 4.221237 4.353820 5.216222 4.137568 2.413070 18 O 4.009311 4.041977 5.546735 5.075688 2.400503 19 C 3.436561 2.821147 4.685246 4.731717 1.511738 20 H 4.242966 2.528868 3.738048 3.404935 1.120286 21 H 4.923621 4.220380 4.408212 2.474672 2.219751 22 O 3.776878 3.050754 5.327835 5.800873 2.507643 23 O 5.088241 5.530261 6.209481 4.842965 3.623921 16 17 18 19 20 16 C 0.000000 17 C 1.511743 0.000000 18 O 2.400509 1.397956 0.000000 19 C 2.413074 2.284423 1.397953 0.000000 20 H 2.219752 3.174376 3.135712 2.158476 0.000000 21 H 1.120286 2.158478 3.135628 3.174268 2.371407 22 O 3.623924 3.403657 2.220561 1.219778 2.890553 23 O 2.507653 1.219778 2.220556 3.403652 4.340239 21 22 23 21 H 0.000000 22 O 4.340082 0.000000 23 O 2.890631 4.419937 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3082396 0.8897628 0.6634817 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6991844532 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160026243595 A.U. after 12 cycles Convg = 0.2622D-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 0.000058913 0.000012510 -0.000219366 2 6 0.000059022 -0.000013297 -0.000218406 3 6 -0.000151887 0.000012010 0.000259251 4 6 -0.000714924 -0.000017041 0.000270230 5 6 -0.000715444 0.000018103 0.000269880 6 6 -0.000152513 -0.000011809 0.000258454 7 1 0.000037607 -0.000004305 -0.000003470 8 1 0.000003221 0.000003750 -0.000054705 9 1 -0.000012383 0.000002322 0.000022388 10 1 -0.000099834 0.000014628 -0.000001055 11 1 -0.000099926 -0.000014528 -0.000001166 12 1 -0.000012493 -0.000002300 0.000022254 13 1 0.000003255 -0.000003797 -0.000054940 14 1 0.000037544 0.000004100 -0.000003399 15 6 0.000024432 -0.000004700 0.000463561 16 6 0.000024338 0.000004974 0.000463459 17 6 0.000220645 0.000009346 -0.000010244 18 8 0.000445895 -0.000000122 -0.000839050 19 6 0.000220698 -0.000009479 -0.000009484 20 1 -0.000003563 -0.000006745 0.000035109 21 1 -0.000003636 0.000006790 0.000035121 22 8 0.000415630 -0.000041358 -0.000341204 23 8 0.000415401 0.000040950 -0.000343220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839050 RMS 0.000225248 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.93453 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451190 0.763048 -0.537004 2 6 0 -2.451106 -0.763154 -0.537257 3 6 0 -1.153894 -1.289695 0.095219 4 6 0 -1.034448 -0.672256 1.460275 5 6 0 -1.034472 0.671719 1.460446 6 6 0 -1.153984 1.289508 0.095553 7 1 0 -2.542553 1.153749 -1.581905 8 1 0 -3.323329 -1.151161 0.047255 9 1 0 -1.143864 -2.407166 0.133157 10 1 0 -0.960926 -1.315859 2.341483 11 1 0 -0.960972 1.315097 2.341820 12 1 0 -1.144022 2.406970 0.133785 13 1 0 -3.323409 1.150766 0.047707 14 1 0 -2.542344 -1.153515 -1.582297 15 6 0 0.003356 0.774361 -0.773198 16 6 0 0.003465 -0.774244 -0.773325 17 6 0 1.360750 -1.142277 -0.219365 18 8 0 2.114193 0.000144 0.066457 19 6 0 1.360646 1.142503 -0.219333 20 1 0 -0.090942 1.184046 -1.812136 21 1 0 -0.090655 -1.183771 -1.812341 22 8 0 1.908127 2.209786 0.002169 23 8 0 1.908296 -2.209511 0.002209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526203 0.000000 3 C 2.509271 1.536239 0.000000 4 C 2.838376 2.450575 1.502956 0.000000 5 C 2.450559 2.838403 2.392750 1.343975 0.000000 6 C 1.536240 2.509262 2.579204 2.392755 1.502957 7 H 1.119291 2.184987 3.272849 3.855326 3.429659 8 H 2.183158 1.119364 2.174383 2.732206 3.249441 9 H 3.494063 2.204793 1.118160 2.187037 3.354579 10 H 3.850770 3.288353 2.254690 1.093690 2.175339 11 H 3.288333 3.850807 3.445197 2.175338 1.093690 12 H 2.204796 3.494060 3.696880 3.354581 2.187036 13 H 1.119365 2.183160 3.265717 3.249323 2.732133 14 H 2.184985 1.119291 2.181834 3.429665 3.855313 15 C 2.465910 2.905856 2.520655 2.856246 2.465114 16 C 2.905933 2.465921 1.536078 2.465083 2.856196 17 C 4.273411 3.843830 2.538528 2.962952 3.442301 18 O 4.667859 4.667874 3.513531 3.508389 3.508320 19 C 3.843826 4.273413 3.512470 3.442516 2.963088 20 H 2.715506 3.314706 3.299586 3.878755 3.444201 21 H 3.314924 2.715600 2.186431 3.444185 3.878758 22 O 4.624652 5.303986 4.650914 4.369324 3.626447 23 O 5.303959 4.624647 3.198706 3.626135 4.368962 6 7 8 9 10 6 C 0.000000 7 H 2.181839 0.000000 8 H 3.265770 2.928546 0.000000 9 H 3.696880 4.192599 2.516942 0.000000 10 H 3.445201 4.898314 3.297204 2.470046 0.000000 11 H 2.254689 4.233562 4.114388 4.332077 2.630956 12 H 1.118160 2.543628 4.173387 4.814136 4.332079 13 H 2.174383 1.807036 2.301927 4.173320 4.114240 14 H 3.272780 2.307264 1.807036 2.543653 4.233590 15 C 1.536079 2.698072 3.930344 3.501387 3.872996 16 C 2.520657 3.294414 3.447169 2.191918 3.305363 17 C 3.512355 4.729062 4.691669 2.827951 3.460961 18 O 3.513444 5.072788 5.558104 4.051484 4.045240 19 C 2.538529 4.134210 5.222220 4.358552 4.241583 20 H 2.186426 2.462584 4.399869 4.217773 4.925337 21 H 3.299673 3.395425 3.729523 2.528024 4.246065 22 O 3.198775 4.840771 6.218210 5.536069 5.112146 23 O 4.650743 5.799224 5.337793 3.061355 3.808314 11 12 13 14 15 11 H 0.000000 12 H 2.470043 0.000000 13 H 3.297130 2.516979 0.000000 14 H 4.898314 4.192528 2.928598 0.000000 15 C 3.305398 2.191918 3.447162 3.294227 0.000000 16 C 3.872933 3.501385 3.930375 2.698041 1.548606 17 C 4.241314 4.358411 5.222137 4.134229 2.413038 18 O 4.045123 4.051334 5.558039 5.072736 2.400014 19 C 3.461099 2.827885 4.691668 4.728922 1.511467 20 H 4.246113 2.528068 3.729472 3.395053 1.120770 21 H 4.925327 4.217868 4.400062 2.462644 2.218770 22 O 3.808696 3.061343 5.337843 5.799053 2.507946 23 O 5.111687 5.535870 6.218060 4.840866 3.624024 16 17 18 19 20 16 C 0.000000 17 C 1.511470 0.000000 18 O 2.400018 1.398033 0.000000 19 C 2.413041 2.284780 1.398031 0.000000 20 H 2.218770 3.171137 3.129434 2.155425 0.000000 21 H 1.120770 2.155427 3.129359 3.171041 2.367817 22 O 3.624026 3.403678 2.220160 1.219792 2.887927 23 O 2.507953 1.219791 2.220157 3.403675 4.336477 21 22 23 21 H 0.000000 22 O 4.336335 0.000000 23 O 2.887999 4.419297 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3078289 0.8855158 0.6612839 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4106800124 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160131186372 A.U. after 12 cycles Convg = 0.2313D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.09D-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 0.000037108 0.000011522 -0.000109945 2 6 0.000037152 -0.000011977 -0.000109201 3 6 -0.000089277 0.000014438 0.000145167 4 6 -0.000374869 -0.000017186 0.000132162 5 6 -0.000375194 0.000018175 0.000131814 6 6 -0.000089645 -0.000014243 0.000144418 7 1 0.000020913 -0.000004672 0.000008652 8 1 0.000011022 0.000004357 -0.000033895 9 1 -0.000006942 0.000002487 0.000012054 10 1 -0.000052802 0.000013884 -0.000014055 11 1 -0.000052860 -0.000013800 -0.000014171 12 1 -0.000006994 -0.000002465 0.000011930 13 1 0.000011106 -0.000004401 -0.000034103 14 1 0.000020857 0.000004511 0.000008667 15 6 0.000024594 -0.000004005 0.000252657 16 6 0.000024573 0.000004008 0.000252681 17 6 0.000132326 0.000000176 0.000005339 18 8 0.000166320 -0.000000088 -0.000396133 19 6 0.000132265 -0.000000519 0.000005907 20 1 -0.000000219 -0.000003389 0.000019422 21 1 -0.000000273 0.000003396 0.000019450 22 8 0.000215342 -0.000039802 -0.000218453 23 8 0.000215498 0.000039592 -0.000220365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396133 RMS 0.000117595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 6.19330 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449938 0.763103 -0.541813 2 6 0 -2.449852 -0.763246 -0.542007 3 6 0 -1.156803 -1.289764 0.100453 4 6 0 -1.049755 -0.672190 1.466219 5 6 0 -1.049800 0.671738 1.466358 6 6 0 -1.156916 1.289594 0.100724 7 1 0 -2.533286 1.153733 -1.587407 8 1 0 -3.326440 -1.151297 0.035799 9 1 0 -1.146891 -2.407194 0.138802 10 1 0 -0.985751 -1.315686 2.348257 11 1 0 -0.985839 1.315054 2.348532 12 1 0 -1.147095 2.407016 0.139312 13 1 0 -3.326541 1.150911 0.036132 14 1 0 -2.533109 -1.153619 -1.587704 15 6 0 0.003474 0.774378 -0.763410 16 6 0 0.003574 -0.774266 -0.763528 17 6 0 1.364497 -1.142462 -0.219373 18 8 0 2.121159 0.000133 0.057399 19 6 0 1.364385 1.142671 -0.219296 20 1 0 -0.092209 1.182260 -1.803451 21 1 0 -0.091982 -1.182001 -1.803638 22 8 0 1.915932 2.209486 -0.005620 23 8 0 1.916129 -2.209235 -0.005702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526350 0.000000 3 C 2.509774 1.536864 0.000000 4 C 2.837740 2.449802 1.502722 0.000000 5 C 2.449793 2.837756 2.392622 1.343928 0.000000 6 C 1.536865 2.509769 2.579358 2.392625 1.502722 7 H 1.119288 2.185094 3.273264 3.854801 3.429072 8 H 2.183305 1.119307 2.175012 2.731106 3.248546 9 H 3.494560 2.205396 1.118132 2.186712 3.354349 10 H 3.849379 3.286702 2.254452 1.093699 2.175248 11 H 3.286690 3.849400 3.445021 2.175247 1.093699 12 H 2.205398 3.494558 3.696997 3.354350 2.186712 13 H 1.119307 2.183307 3.266312 3.248477 2.731063 14 H 2.185092 1.119288 2.182344 3.429075 3.854793 15 C 2.463425 2.903811 2.520553 2.858862 2.468155 16 C 2.903857 2.463432 1.535798 2.468135 2.858832 17 C 4.276104 3.846708 2.545769 2.981776 3.458590 18 O 4.672912 4.672920 3.522886 3.534330 3.534289 19 C 3.846706 4.276105 3.517865 3.458721 2.981861 20 H 2.706715 3.306769 3.296834 3.878997 3.445180 21 H 3.306900 2.706773 2.184266 3.445170 3.879000 22 O 4.630372 5.308948 4.658080 4.389267 3.650610 23 O 5.308931 4.630367 3.209300 3.650415 4.389044 6 7 8 9 10 6 C 0.000000 7 H 2.182348 0.000000 8 H 3.266344 2.928661 0.000000 9 H 3.696997 4.193100 2.517602 0.000000 10 H 3.445023 4.897178 3.294437 2.469625 0.000000 11 H 2.254452 4.232285 4.112182 4.331740 2.630740 12 H 1.118132 2.544366 4.173949 4.814210 4.331742 13 H 2.175013 1.806970 2.302209 4.173911 4.112095 14 H 3.273223 2.307352 1.806970 2.544381 4.232301 15 C 1.535799 2.694074 3.928777 3.501389 3.876778 16 C 2.520553 3.291142 3.445297 2.191853 3.309850 17 C 3.517795 4.726177 4.697881 2.834591 3.485168 18 O 3.522834 5.069521 5.567997 4.059803 4.078272 19 C 2.545773 4.130822 5.227926 4.363059 4.261337 20 H 2.184263 2.450784 4.391876 4.215315 4.926950 21 H 3.296887 3.385613 3.721046 2.527252 4.249109 22 O 3.209347 4.838616 6.227283 5.542155 5.136861 23 O 4.657975 5.797295 5.348409 3.072810 3.841935 11 12 13 14 15 11 H 0.000000 12 H 2.469623 0.000000 13 H 3.294393 2.517624 0.000000 14 H 4.897177 4.193058 2.928692 0.000000 15 C 3.309872 2.191854 3.445293 3.291032 0.000000 16 C 3.876740 3.501388 3.928795 2.694056 1.548645 17 C 4.261173 4.362975 5.227876 4.130834 2.413014 18 O 4.078203 4.059715 5.567960 5.069489 2.399536 19 C 3.485256 2.834555 4.697883 4.726093 1.511218 20 H 4.249137 2.527279 3.721015 3.385391 1.121253 21 H 4.926944 4.215372 4.391993 2.450823 2.217794 22 O 3.842176 3.072810 5.348444 5.797192 2.508242 23 O 5.136579 5.542034 6.227192 4.838674 3.624130 16 17 18 19 20 16 C 0.000000 17 C 1.511220 0.000000 18 O 2.399538 1.398093 0.000000 19 C 2.413016 2.285133 1.398092 0.000000 20 H 2.217794 3.167907 3.123970 2.152390 0.000000 21 H 1.121253 2.152392 3.123923 3.167846 2.364262 22 O 3.624130 3.403723 2.219759 1.219818 2.884445 23 O 2.508246 1.219818 2.219758 3.403721 4.332154 21 22 23 21 H 0.000000 22 O 4.332064 0.000000 23 O 2.884491 4.418721 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074236 0.8812911 0.6590819 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1262467537 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160170383350 A.U. after 12 cycles Convg = 0.2649D-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 0.000011743 0.000009977 -0.000003144 2 6 0.000011777 -0.000010138 -0.000002755 3 6 -0.000026261 0.000016670 0.000031778 4 6 -0.000041180 -0.000017719 -0.000000622 5 6 -0.000041327 0.000018403 -0.000000887 6 6 -0.000026391 -0.000016522 0.000031250 7 1 0.000003877 -0.000004709 0.000019102 8 1 0.000017120 0.000004594 -0.000012480 9 1 -0.000001379 0.000002600 0.000001789 10 1 -0.000007036 0.000013507 -0.000026856 11 1 -0.000007066 -0.000013494 -0.000026989 12 1 -0.000001369 -0.000002573 0.000001697 13 1 0.000017342 -0.000004706 -0.000012695 14 1 0.000003825 0.000004586 0.000018983 15 6 0.000020520 -0.000000771 0.000040637 16 6 0.000020728 0.000000621 0.000040706 17 6 0.000051340 -0.000031726 0.000013750 18 8 -0.000044412 -0.000000011 -0.000038348 19 6 0.000050991 0.000030689 0.000013947 20 1 0.000002316 -0.000000153 0.000003510 21 1 0.000002310 0.000000148 0.000003549 22 8 -0.000008591 -0.000056228 -0.000047239 23 8 -0.000008877 0.000056956 -0.000048683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056956 RMS 0.000023631 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 -2.450540 0.763079 -0.539398 2 6 0 -2.450455 -0.763197 -0.539632 3 6 0 -1.155340 -1.289729 0.097831 4 6 0 -1.042105 -0.672232 1.463224 5 6 0 -1.042136 0.671720 1.463386 6 6 0 -1.155439 1.289547 0.098146 7 1 0 -2.537898 1.153752 -1.584627 8 1 0 -3.324849 -1.151231 0.041513 9 1 0 -1.145366 -2.407179 0.135971 10 1 0 -0.973357 -1.315788 2.344818 11 1 0 -0.973417 1.315065 2.345136 12 1 0 -1.145541 2.406988 0.136564 13 1 0 -3.324936 1.150839 0.041927 14 1 0 -2.537700 -1.153557 -1.584988 15 6 0 0.003424 0.774371 -0.768302 16 6 0 0.003530 -0.774254 -0.768427 17 6 0 1.362652 -1.142367 -0.219443 18 8 0 2.117903 0.000141 0.061204 19 6 0 1.362546 1.142588 -0.219397 20 1 0 -0.091589 1.183148 -1.807793 21 1 0 -0.091320 -1.182876 -1.807993 22 8 0 1.911863 2.209627 -0.001307 23 8 0 1.912038 -2.209359 -0.001303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526276 0.000000 3 C 2.509506 1.536527 0.000000 4 C 2.838010 2.450134 1.502805 0.000000 5 C 2.450120 2.838032 2.392663 1.343952 0.000000 6 C 1.536528 2.509499 2.579276 2.392667 1.502806 7 H 1.119268 2.185030 3.273031 3.854998 3.429291 8 H 2.183222 1.119314 2.174654 2.731597 3.248945 9 H 3.494301 2.205079 1.118146 2.186849 3.354446 10 H 3.849994 3.287435 2.254495 1.093663 2.175280 11 H 3.287418 3.850026 3.445059 2.175278 1.093663 12 H 2.205081 3.494298 3.696933 3.354448 2.186848 13 H 1.119314 2.183223 3.265982 3.248844 2.731533 14 H 2.185029 1.119268 2.182050 3.429297 3.854988 15 C 2.464643 2.904811 2.520601 2.857534 2.466610 16 C 2.904876 2.464652 1.535936 2.466582 2.857490 17 C 4.274754 3.845266 2.542177 2.972416 3.450483 18 O 4.670489 4.670502 3.518413 3.521846 3.521787 19 C 3.845264 4.274757 3.515189 3.450672 2.972537 20 H 2.711076 3.310701 3.298195 3.878849 3.444664 21 H 3.310890 2.711160 2.185343 3.444650 3.878853 22 O 4.627375 5.306345 4.654359 4.379028 3.638213 23 O 5.306319 4.627367 3.203804 3.637935 4.378708 6 7 8 9 10 6 C 0.000000 7 H 2.182054 0.000000 8 H 3.266029 2.928578 0.000000 9 H 3.696933 4.192832 2.517235 0.000000 10 H 3.445063 4.897648 3.295725 2.469763 0.000000 11 H 2.254495 4.232807 4.113213 4.331868 2.630853 12 H 1.118146 2.543964 4.173648 4.814168 4.331870 13 H 2.174654 1.806963 2.302070 4.173591 4.113086 14 H 3.272972 2.307309 1.806963 2.543986 4.232832 15 C 1.535937 2.696040 3.929522 3.501384 3.874840 16 C 2.520602 3.292757 3.446189 2.191881 3.307546 17 C 3.515088 4.727597 4.694767 2.831294 3.473104 18 O 3.518338 5.071101 5.563236 4.055824 4.062321 19 C 2.542180 4.132486 5.225069 4.360821 4.251501 20 H 2.185338 2.456643 4.395819 4.216529 4.926092 21 H 3.298271 3.390497 3.725236 2.527633 4.247529 22 O 3.203869 4.839643 6.222568 5.538989 5.124193 23 O 4.654208 5.798221 5.342888 3.066872 3.824691 11 12 13 14 15 11 H 0.000000 12 H 2.469760 0.000000 13 H 3.295661 2.517266 0.000000 14 H 4.897648 4.192771 2.928623 0.000000 15 C 3.307577 2.191881 3.446184 3.292597 0.000000 16 C 3.874785 3.501382 3.929548 2.696015 1.548625 17 C 4.251265 4.360699 5.224996 4.132503 2.413012 18 O 4.062221 4.055696 5.563181 5.071056 2.399695 19 C 3.473227 2.831240 4.694768 4.727477 1.511322 20 H 4.247570 2.527672 3.725190 3.390176 1.121012 21 H 4.926083 4.216612 4.395987 2.456698 2.218277 22 O 3.825033 3.066868 5.342936 5.798074 2.508063 23 O 5.123788 5.538815 6.222435 4.839726 3.624051 16 17 18 19 20 16 C 0.000000 17 C 1.511324 0.000000 18 O 2.399698 1.398031 0.000000 19 C 2.413015 2.284954 1.398030 0.000000 20 H 2.218277 3.169494 3.126422 2.153870 0.000000 21 H 1.121012 2.153873 3.126356 3.169408 2.366024 22 O 3.624052 3.403686 2.219952 1.219789 2.886325 23 O 2.508069 1.219789 2.219950 3.403683 4.334402 21 22 23 21 H 0.000000 22 O 4.334275 0.000000 23 O 2.886390 4.418986 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3076444 0.8834215 0.6601925 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2710173561 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160158814510 A.U. after 11 cycles Convg = 0.6210D-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 0.000018905 0.000003260 -0.000061750 2 6 0.000018922 -0.000003632 -0.000061122 3 6 -0.000043419 0.000003276 0.000074177 4 6 -0.000204370 -0.000003767 0.000075126 5 6 -0.000204594 0.000004661 0.000074794 6 6 -0.000043655 -0.000003099 0.000073512 7 1 0.000010828 -0.000001177 -0.000001077 8 1 0.000000980 0.000000998 -0.000015337 9 1 -0.000003565 0.000000618 0.000006442 10 1 -0.000028166 0.000003537 0.000000485 11 1 -0.000028205 -0.000003442 0.000000408 12 1 -0.000003600 -0.000000598 0.000006335 13 1 0.000001019 -0.000001019 -0.000015480 14 1 0.000010792 0.000001058 -0.000001036 15 6 0.000006609 0.000000057 0.000134114 16 6 0.000006585 -0.000000122 0.000134186 17 6 0.000060852 -0.000010398 0.000002408 18 8 0.000110957 -0.000000131 -0.000174231 19 6 0.000060680 0.000009996 0.000002853 20 1 -0.000000811 -0.000001944 0.000010111 21 1 -0.000000856 0.000001934 0.000010131 22 8 0.000126953 -0.000019489 -0.000136648 23 8 0.000127160 0.000019424 -0.000138400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204594 RMS 0.000063450 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 = 0.0005245108 Magnitude of analytic gradient = 0.0005270513 Magnitude of difference = 0.0000426170 Angle between gradients (degrees)= 4.6371 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 = 0.12908 NET REACTION COORDINATE UP TO THIS POINT = 6.32237 # 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 -2.449277 0.763138 -0.544220 2 6 0 -2.449191 -0.763287 -0.544407 3 6 0 -1.158245 -1.289802 0.103071 4 6 0 -1.057452 -0.672175 1.469188 5 6 0 -1.057500 0.671729 1.469326 6 6 0 -1.158361 1.289633 0.103339 7 1 0 -2.528600 1.153749 -1.590147 8 1 0 -3.327970 -1.151369 0.030010 9 1 0 -1.148382 -2.407212 0.141622 10 1 0 -0.998259 -1.315631 2.351625 11 1 0 -0.998353 1.315006 2.351895 12 1 0 -1.148596 2.407035 0.142124 13 1 0 -3.328076 1.150982 0.030329 14 1 0 -2.528428 -1.153649 -1.590434 15 6 0 0.003535 0.774391 -0.758505 16 6 0 0.003634 -0.774276 -0.758624 17 6 0 1.366442 -1.142554 -0.219557 18 8 0 2.125271 0.000132 0.051207 19 6 0 1.366330 1.142763 -0.219476 20 1 0 -0.092915 1.181351 -1.799105 21 1 0 -0.092693 -1.181088 -1.799293 22 8 0 1.919472 2.209320 -0.008577 23 8 0 1.919666 -2.209070 -0.008668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526425 0.000000 3 C 2.510043 1.537201 0.000000 4 C 2.837448 2.449450 1.502630 0.000000 5 C 2.449441 2.837462 2.392573 1.343904 0.000000 6 C 1.537202 2.510039 2.579435 2.392576 1.502631 7 H 1.119301 2.185156 3.273501 3.854583 3.428828 8 H 2.183388 1.119292 2.175364 2.730589 3.248130 9 H 3.494828 2.205726 1.118117 2.186562 3.354241 10 H 3.848720 3.285922 2.254386 1.093724 2.175214 11 H 3.285912 3.848740 3.444968 2.175213 1.093724 12 H 2.205727 3.494826 3.697056 3.354242 2.186561 13 H 1.119293 2.183389 3.266632 3.248069 2.730551 14 H 2.185155 1.119301 2.182636 3.428830 3.854577 15 C 2.462180 2.902784 2.520504 2.860221 2.469730 16 C 2.902824 2.462186 1.535659 2.469711 2.860192 17 C 4.277473 3.848171 2.549473 2.991384 3.466907 18 O 4.675810 4.675817 3.528186 3.548576 3.548540 19 C 3.848172 4.277477 3.520638 3.467031 2.991468 20 H 2.702236 3.302714 3.295421 3.879127 3.445690 21 H 3.302833 2.702291 2.183165 3.445681 3.879130 22 O 4.632960 5.311188 4.661401 4.398736 3.662069 23 O 5.311167 4.632948 3.214198 3.661875 4.398520 6 7 8 9 10 6 C 0.000000 7 H 2.182640 0.000000 8 H 3.266660 2.928732 0.000000 9 H 3.697056 4.193384 2.517976 0.000000 10 H 3.444970 4.896667 3.293088 2.469453 0.000000 11 H 2.254385 4.231709 4.111116 4.331596 2.630637 12 H 1.118117 2.544779 4.174264 4.814246 4.331597 13 H 2.175365 1.806962 2.302351 4.174230 4.111039 14 H 3.273466 2.307398 1.806962 2.544792 4.231723 15 C 1.535660 2.692072 3.928007 3.501391 3.878748 16 C 2.520503 3.289518 3.444377 2.191817 3.312174 17 C 3.520572 4.724710 4.701050 2.837984 3.497534 18 O 3.528140 5.067879 5.573531 4.064515 4.096290 19 C 2.549480 4.129085 5.230845 4.365374 4.271480 20 H 2.183162 2.444788 4.387804 4.214049 4.927791 21 H 3.295469 3.380658 3.716753 2.526858 4.250679 22 O 3.214250 4.837452 6.231482 5.544966 5.148687 23 O 4.661300 5.796266 5.353308 3.078111 3.857914 11 12 13 14 15 11 H 0.000000 12 H 2.469451 0.000000 13 H 3.293050 2.517994 0.000000 14 H 4.896667 4.193348 2.928760 0.000000 15 C 3.312195 2.191818 3.444374 3.289420 0.000000 16 C 3.878712 3.501389 3.928022 2.692058 1.548668 17 C 4.271326 4.365296 5.230798 4.129097 2.413018 18 O 4.096229 4.064437 5.573498 5.067851 2.399348 19 C 3.497620 2.837956 4.701055 4.724635 1.511112 20 H 4.250704 2.526883 3.716721 3.380458 1.121502 21 H 4.927785 4.214102 4.387911 2.444827 2.217295 22 O 3.858151 3.078123 5.353349 5.796175 2.508431 23 O 5.148417 5.544852 6.231393 4.837503 3.624203 16 17 18 19 20 16 C 0.000000 17 C 1.511114 0.000000 18 O 2.399349 1.398166 0.000000 19 C 2.413019 2.285317 1.398165 0.000000 20 H 2.217296 3.166263 3.120782 2.150840 0.000000 21 H 1.121502 2.150843 3.120737 3.166205 2.362438 22 O 3.624203 3.403735 2.219557 1.219830 2.883125 23 O 2.508434 1.219831 2.219557 3.403734 4.330253 21 22 23 21 H 0.000000 22 O 4.330165 0.000000 23 O 2.883171 4.418389 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072273 0.8791764 0.6579801 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.9820279228 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160165484539 A.U. after 12 cycles Convg = 0.2685D-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 0.000002611 0.000014100 0.000055625 2 6 0.000002623 -0.000014122 0.000055919 3 6 -0.000004487 0.000026157 -0.000015823 4 6 0.000126414 -0.000027167 -0.000075479 5 6 0.000126317 0.000027745 -0.000075882 6 6 -0.000004542 -0.000025997 -0.000016369 7 1 -0.000003970 -0.000007114 0.000034581 8 1 0.000029387 0.000007089 -0.000006723 9 1 0.000000860 0.000003952 -0.000003016 10 1 0.000015438 0.000020157 -0.000047598 11 1 0.000015431 -0.000020039 -0.000047592 12 1 0.000000890 -0.000003923 -0.000003113 13 1 0.000029643 -0.000007204 -0.000006934 14 1 -0.000004019 0.000007002 0.000034431 15 6 0.000032849 -0.000003751 -0.000057796 16 6 0.000033075 0.000003490 -0.000057662 17 6 0.000026752 -0.000024100 0.000025292 18 8 -0.000231308 0.000000040 0.000166279 19 6 0.000026500 0.000023145 0.000025470 20 1 0.000005364 0.000001646 -0.000003274 21 1 0.000005358 -0.000001665 -0.000003221 22 8 -0.000115605 -0.000062803 0.000012151 23 8 -0.000115581 0.000063360 0.000010734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231308 RMS 0.000052838 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= -0.0000002807 Current lowest Hessian eigenvalue = 0.0001995219 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 -2.449903 0.763107 -0.541798 2 6 0 -2.449818 -0.763243 -0.542004 3 6 0 -1.156794 -1.289764 0.100455 4 6 0 -1.049773 -0.672200 1.466197 5 6 0 -1.049814 0.671728 1.466344 6 6 0 -1.156903 1.289590 0.100741 7 1 0 -2.533252 1.153747 -1.587369 8 1 0 -3.326393 -1.151299 0.035783 9 1 0 -1.146878 -2.407194 0.138800 10 1 0 -0.985794 -1.315704 2.348199 11 1 0 -0.985874 1.315042 2.348488 12 1 0 -1.147075 2.407012 0.139337 13 1 0 -3.326491 1.150910 0.036140 14 1 0 -2.533069 -1.153608 -1.587686 15 6 0 0.003487 0.774380 -0.763393 16 6 0 0.003589 -0.774265 -0.763514 17 6 0 1.364533 -1.142461 -0.219453 18 8 0 2.121422 0.000136 0.056616 19 6 0 1.364424 1.142675 -0.219386 20 1 0 -0.092222 1.182252 -1.803438 21 1 0 -0.091982 -1.181987 -1.803631 22 8 0 1.915750 2.209475 -0.005192 23 8 0 1.915938 -2.209218 -0.005246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526350 0.000000 3 C 2.509761 1.536844 0.000000 4 C 2.837695 2.449752 1.502694 0.000000 5 C 2.449741 2.837713 2.392603 1.343928 0.000000 6 C 1.536845 2.509756 2.579354 2.392606 1.502695 7 H 1.119270 2.185086 3.273245 3.854744 3.429007 8 H 2.183297 1.119289 2.174975 2.731047 3.248499 9 H 3.494553 2.205385 1.118131 2.186691 3.354334 10 H 3.849306 3.286618 2.254389 1.093673 2.175237 11 H 3.286604 3.849331 3.444979 2.175236 1.093673 12 H 2.205387 3.494550 3.696993 3.354336 2.186690 13 H 1.119289 2.183298 3.266284 3.248420 2.730998 14 H 2.185084 1.119270 2.182313 3.429011 3.854736 15 C 2.463404 2.903792 2.520551 2.858850 2.468139 16 C 2.903842 2.463412 1.535797 2.468117 2.858815 17 C 4.276099 3.846703 2.545807 2.981852 3.458651 18 O 4.673034 4.673043 3.523133 3.534888 3.534843 19 C 3.846701 4.276102 3.517897 3.458801 2.981949 20 H 2.706673 3.306724 3.296814 3.878970 3.445155 21 H 3.306872 2.706739 2.184258 3.445144 3.878973 22 O 4.630211 5.308804 4.657935 4.389005 3.650295 23 O 5.308783 4.630203 3.209089 3.650070 4.388749 6 7 8 9 10 6 C 0.000000 7 H 2.182317 0.000000 8 H 3.266320 2.928640 0.000000 9 H 3.696993 4.193089 2.517573 0.000000 10 H 3.444983 4.897092 3.294344 2.469563 0.000000 11 H 2.254388 4.232182 4.112113 4.331707 2.630746 12 H 1.118131 2.544342 4.173934 4.814206 4.331709 13 H 2.174975 1.806936 2.302209 4.173890 4.112015 14 H 3.273200 2.307355 1.806936 2.544358 4.232201 15 C 1.535798 2.694049 3.928743 3.501386 3.876743 16 C 2.520551 3.291129 3.445259 2.191849 3.309803 17 C 3.517817 4.726150 4.697873 2.834622 3.485239 18 O 3.523075 5.069467 5.568207 4.060022 4.078920 19 C 2.545811 4.130784 5.227924 4.363084 4.261414 20 H 2.184254 2.450740 4.391817 4.215295 4.926901 21 H 3.296874 3.385590 3.720994 2.527246 4.249056 22 O 3.209144 4.838540 6.227082 5.542026 5.136565 23 O 4.657815 5.797235 5.348169 3.072586 3.841500 11 12 13 14 15 11 H 0.000000 12 H 2.469561 0.000000 13 H 3.294295 2.517597 0.000000 14 H 4.897092 4.193042 2.928674 0.000000 15 C 3.309828 2.191849 3.445255 3.291005 0.000000 16 C 3.876700 3.501384 3.928763 2.694030 1.548645 17 C 4.261228 4.362988 5.227866 4.130798 2.413006 18 O 4.078842 4.059922 5.568165 5.069432 2.399483 19 C 3.485339 2.834582 4.697876 4.726057 1.511203 20 H 4.249087 2.527277 3.720957 3.385340 1.121256 21 H 4.926894 4.215359 4.391948 2.450784 2.217787 22 O 3.841776 3.072589 5.348210 5.797121 2.508210 23 O 5.136243 5.541889 6.226976 4.838604 3.624101 16 17 18 19 20 16 C 0.000000 17 C 1.511204 0.000000 18 O 2.399485 1.398078 0.000000 19 C 2.413007 2.285136 1.398077 0.000000 20 H 2.217787 3.167876 3.123687 2.152349 0.000000 21 H 1.121255 2.152352 3.123634 3.167807 2.364238 22 O 3.624102 3.403707 2.219753 1.219796 2.884585 23 O 2.508214 1.219796 2.219751 3.403705 4.332236 21 22 23 21 H 0.000000 22 O 4.332134 0.000000 23 O 2.884637 4.418693 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074429 0.8813077 0.6590898 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1284696953 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160170330541 A.U. after 11 cycles Convg = 0.5335D-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 0.000006322 0.000003719 -0.000007699 2 6 0.000006327 -0.000003961 -0.000007240 3 6 -0.000014253 0.000006220 0.000019759 4 6 -0.000037444 -0.000006377 0.000007907 5 6 -0.000037589 0.000007101 0.000007611 6 6 -0.000014400 -0.000006069 0.000019208 7 1 0.000002547 -0.000001790 0.000006518 8 1 0.000006158 0.000001716 -0.000006036 9 1 -0.000000958 0.000000975 0.000001430 10 1 -0.000005645 0.000005093 -0.000009260 11 1 -0.000005670 -0.000005001 -0.000009306 12 1 -0.000000974 -0.000000957 0.000001340 13 1 0.000006208 -0.000001738 -0.000006149 14 1 0.000002519 0.000001698 0.000006534 15 6 0.000008908 -0.000000973 0.000029854 16 6 0.000008902 0.000000864 0.000029948 17 6 0.000023173 -0.000005900 0.000006931 18 8 -0.000019972 -0.000000086 -0.000003365 19 6 0.000023062 0.000005573 0.000007270 20 1 0.000000896 -0.000000275 0.000002539 21 1 0.000000861 0.000000259 0.000002563 22 8 0.000020371 -0.000016570 -0.000049465 23 8 0.000020650 0.000016479 -0.000050893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050893 RMS 0.000014785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040052 Magnitude of corrector gradient = 0.0000961659 Magnitude of analytic gradient = 0.0001228096 Magnitude of difference = 0.0000685993 Angle between gradients (degrees)= 33.8166 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 -2.450206 0.763092 -0.540586 2 6 0 -2.450121 -0.763220 -0.540806 3 6 0 -1.156068 -1.289744 0.099146 4 6 0 -1.045945 -0.672216 1.464691 5 6 0 -1.045981 0.671725 1.464845 6 6 0 -1.156172 1.289566 0.099446 7 1 0 -2.535568 1.153750 -1.585969 8 1 0 -3.325588 -1.151264 0.038659 9 1 0 -1.146124 -2.407184 0.137387 10 1 0 -0.979577 -1.315747 2.346462 11 1 0 -0.979647 1.315056 2.346765 12 1 0 -1.146310 2.406998 0.137951 13 1 0 -3.325681 1.150874 0.039044 14 1 0 -2.535378 -1.153584 -1.586308 15 6 0 0.003468 0.774375 -0.765832 16 6 0 0.003572 -0.774259 -0.765955 17 6 0 1.363594 -1.142414 -0.219436 18 8 0 2.119608 0.000138 0.058979 19 6 0 1.363487 1.142631 -0.219379 20 1 0 -0.091882 1.182699 -1.805602 21 1 0 -0.091628 -1.182431 -1.805797 22 8 0 1.913812 2.209547 -0.003300 23 8 0 1.913994 -2.209285 -0.003327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526313 0.000000 3 C 2.509619 1.536665 0.000000 4 C 2.837815 2.449900 1.502725 0.000000 5 C 2.449887 2.837835 2.392617 1.343940 0.000000 6 C 1.536665 2.509613 2.579311 2.392621 1.502726 7 H 1.119253 2.185050 3.273118 3.854823 3.429094 8 H 2.183250 1.119286 2.174777 2.731268 3.248677 9 H 3.494414 2.205215 1.118138 2.186753 3.354378 10 H 3.849594 3.286960 2.254386 1.093644 2.175248 11 H 3.286944 3.849622 3.444982 2.175247 1.093644 12 H 2.205217 3.494412 3.696959 3.354380 2.186752 13 H 1.119286 2.183251 3.266106 3.248587 2.731212 14 H 2.185049 1.119253 2.182152 3.429099 3.854814 15 C 2.464017 2.904296 2.520575 2.858169 2.467347 16 C 2.904354 2.464026 1.535868 2.467323 2.858129 17 C 4.275414 3.845971 2.543993 2.977122 3.454556 18 O 4.671700 4.671711 3.520719 3.528288 3.528235 19 C 3.845969 4.275417 3.516542 3.454725 2.977230 20 H 2.708879 3.308716 3.297504 3.878886 3.444883 21 H 3.308884 2.708954 2.184802 3.444871 3.878890 22 O 4.628775 5.307558 4.656146 4.384030 3.644273 23 O 5.307534 4.628767 3.206452 3.644022 4.383743 6 7 8 9 10 6 C 0.000000 7 H 2.182156 0.000000 8 H 3.266147 2.928591 0.000000 9 H 3.696959 4.192943 2.517369 0.000000 10 H 3.444986 4.897300 3.294962 2.469612 0.000000 11 H 2.254386 4.232412 4.112606 4.331759 2.630804 12 H 1.118138 2.544124 4.173768 4.814182 4.331761 13 H 2.174777 1.806918 2.302138 4.173717 4.112493 14 H 3.273066 2.307335 1.806919 2.544143 4.232433 15 C 1.535869 2.695043 3.929111 3.501383 3.875741 16 C 2.520575 3.291941 3.445700 2.191865 3.308615 17 C 3.516452 4.726865 4.696288 2.832958 3.479128 18 O 3.520652 5.070241 5.565636 4.057876 4.070514 19 C 2.543996 4.131624 5.226468 4.361951 4.256420 20 H 2.184797 2.453707 4.393807 4.215910 4.926446 21 H 3.297571 3.388054 3.723103 2.527440 4.248234 22 O 3.206512 4.839063 6.224800 5.540506 5.130378 23 O 4.656011 5.797704 5.345502 3.069737 3.833102 11 12 13 14 15 11 H 0.000000 12 H 2.469610 0.000000 13 H 3.294906 2.517397 0.000000 14 H 4.897300 4.192890 2.928630 0.000000 15 C 3.308642 2.191865 3.445694 3.291800 0.000000 16 C 3.875691 3.501381 3.929133 2.695020 1.548634 17 C 4.256211 4.361842 5.226402 4.131640 2.413000 18 O 4.070424 4.057762 5.565587 5.070201 2.399542 19 C 3.479239 2.832911 4.696290 4.726758 1.511249 20 H 4.248270 2.527474 3.723061 3.387770 1.121134 21 H 4.926438 4.215983 4.393956 2.453757 2.218030 22 O 3.833409 3.069737 5.345546 5.797574 2.508105 23 O 5.130017 5.540351 6.224681 4.839137 3.624051 16 17 18 19 20 16 C 0.000000 17 C 1.511251 0.000000 18 O 2.399545 1.398033 0.000000 19 C 2.413002 2.285045 1.398032 0.000000 20 H 2.218031 3.168672 3.125028 2.153092 0.000000 21 H 1.121133 2.153094 3.124968 3.168595 2.365130 22 O 3.624053 3.403689 2.219846 1.219778 2.885397 23 O 2.508109 1.219777 2.219844 3.403686 4.333277 21 22 23 21 H 0.000000 22 O 4.333163 0.000000 23 O 2.885455 4.418832 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3075571 0.8823772 0.6596463 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2019861482 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160166584608 A.U. after 11 cycles Convg = 0.3010D-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 0.000008202 -0.000002094 -0.000039138 2 6 0.000008197 0.000001736 -0.000038583 3 6 -0.000017623 -0.000004843 0.000036141 4 6 -0.000118542 0.000005160 0.000049623 5 6 -0.000118727 -0.000004371 0.000049333 6 6 -0.000017814 0.000004995 0.000035567 7 1 0.000005725 0.000001175 -0.000008686 8 1 -0.000006517 -0.000001254 -0.000004992 9 1 -0.000001785 -0.000000680 0.000003581 10 1 -0.000016095 -0.000003279 0.000011530 11 1 -0.000016124 0.000003399 0.000011505 12 1 -0.000001825 0.000000692 0.000003492 13 1 -0.000006581 0.000001285 -0.000005054 14 1 0.000005706 -0.000001256 -0.000008576 15 6 -0.000004077 0.000000546 0.000072823 16 6 -0.000004214 -0.000000591 0.000072918 17 6 0.000018402 0.000003978 -0.000001748 18 8 0.000085222 -0.000000163 -0.000077313 19 6 0.000018365 -0.000003969 -0.000001317 20 1 -0.000001421 -0.000001241 0.000005329 21 1 -0.000001475 0.000001225 0.000005338 22 8 0.000091270 0.000009214 -0.000085141 23 8 0.000091733 -0.000009661 -0.000086631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118727 RMS 0.000037503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030093 Magnitude of corrector gradient = 0.0003119673 Magnitude of analytic gradient = 0.0003115201 Magnitude of difference = 0.0000422650 Angle between gradients (degrees)= 7.7735 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000017013 Current lowest Hessian eigenvalue = 0.0000054288 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 = 6.38699 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000890 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483075 0.761481 -0.526965 2 6 0 -2.482994 -0.761361 -0.527304 3 6 0 -1.397769 -1.361251 0.298491 4 6 0 -0.929080 -0.703667 1.421486 5 6 0 -0.929154 0.703072 1.421801 6 6 0 -1.397991 1.361105 0.299164 7 1 0 -2.430295 1.145313 -1.580193 8 1 0 -3.460473 -1.128362 -0.104039 9 1 0 -1.238339 -2.445572 0.181229 10 1 0 -0.419498 -1.252142 2.228556 11 1 0 -0.419578 1.251215 2.229102 12 1 0 -1.238330 2.445403 0.182117 13 1 0 -3.460629 1.128185 -0.103604 14 1 0 -2.430230 -1.144708 -1.580711 15 6 0 0.207331 0.697819 -1.049908 16 6 0 0.207374 -0.697877 -1.049828 17 6 0 1.386171 -1.139518 -0.254319 18 8 0 2.073590 0.000155 0.208552 19 6 0 1.385998 1.139703 -0.254441 20 1 0 -0.239329 1.355064 -1.800395 21 1 0 -0.238902 -1.355194 -1.800504 22 8 0 1.866965 2.219951 0.046529 23 8 0 1.867276 -2.219685 0.046710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522842 0.000000 3 C 2.522946 1.489805 0.000000 4 C 2.891024 2.493142 1.383186 0.000000 5 C 2.493145 2.891020 2.396426 1.406740 0.000000 6 C 1.489780 2.522923 2.722356 2.396407 1.383159 7 H 1.122231 2.178706 3.298246 3.831769 3.385406 8 H 2.169257 1.126636 2.114477 2.985890 3.477055 9 H 3.512278 2.210826 1.102235 2.160581 3.398320 10 H 3.988223 3.477591 2.166580 1.100845 2.175653 11 H 3.477609 3.988223 3.392505 2.175638 1.100846 12 H 2.210833 3.512236 3.811768 3.398281 2.160584 13 H 1.126640 2.169257 3.257969 3.477114 2.985958 14 H 2.178699 1.122232 2.155056 3.385432 3.831788 15 C 2.741497 3.104862 2.938417 3.059964 2.720472 16 C 3.105097 2.741376 2.198752 2.720101 3.059952 17 C 4.319629 3.897173 2.846943 2.891137 3.400771 18 O 4.678012 4.678017 3.729859 3.314000 3.313991 19 C 3.897056 4.319444 3.782838 3.400931 2.891429 20 H 2.647331 3.336772 3.622936 3.885182 3.359092 21 H 3.337443 2.647569 2.397663 3.358876 3.885377 22 O 4.623729 5.304681 4.852522 4.272694 3.465627 23 O 5.304904 4.623964 3.385383 3.465245 4.272400 6 7 8 9 10 6 C 0.000000 7 H 2.155040 0.000000 8 H 3.257890 2.899982 0.000000 9 H 3.811848 4.173467 2.598903 0.000000 10 H 3.392501 4.929266 3.834559 2.507254 0.000000 11 H 2.166571 4.308703 4.511427 4.304694 2.503357 12 H 1.102222 2.493341 4.218009 4.890975 4.304676 13 H 2.114461 1.800609 2.256547 4.217990 4.511474 14 H 3.298264 2.290021 1.800619 2.493448 4.308723 15 C 2.199318 2.727366 4.205043 3.672406 3.865693 16 C 2.938772 3.261278 3.812209 2.580702 3.383486 17 C 3.782990 4.641531 4.848985 2.963702 3.072099 18 O 3.729916 4.979556 5.656599 4.117183 3.444438 19 C 2.847120 4.040017 5.353038 4.464432 3.891788 20 H 2.398058 2.211971 4.406903 4.401100 4.802335 21 H 3.623585 3.332158 3.648008 2.472865 4.034421 22 O 3.385465 4.718846 6.294081 5.606082 4.695166 23 O 4.852603 5.695537 5.440461 3.116724 3.305439 11 12 13 14 15 11 H 0.000000 12 H 2.507306 0.000000 13 H 3.834663 2.599098 0.000000 14 H 4.929284 4.173378 2.899932 0.000000 15 C 3.383957 2.581060 3.812431 3.260887 0.000000 16 C 3.865670 3.672596 4.205245 2.727352 1.395696 17 C 3.891492 4.464318 5.353191 4.040329 2.323453 18 O 3.444366 4.116886 5.656630 4.979615 2.356561 19 C 3.072543 2.963534 4.848986 4.641241 1.489055 20 H 4.034862 2.473297 3.647923 3.331241 1.093026 21 H 4.802471 4.401611 4.407512 2.212359 2.231004 22 O 3.306108 3.116419 5.440380 5.695148 2.504684 23 O 4.694644 5.605905 6.294235 4.719389 3.531263 16 17 18 19 20 16 C 0.000000 17 C 1.489108 0.000000 18 O 2.356593 1.409130 0.000000 19 C 2.323466 2.279221 1.409155 0.000000 20 H 2.231022 3.354927 3.349812 2.253450 0.000000 21 H 1.093043 2.253456 3.349760 3.354865 2.710258 22 O 3.531282 3.407007 2.235272 1.220183 2.931830 23 O 2.504709 1.220181 2.235273 3.407023 4.541851 21 22 23 21 H 0.000000 22 O 4.541790 0.000000 23 O 2.931813 4.439635 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2556490 0.8560129 0.6498906 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4233491657 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.522368308663E-01 A.U. after 16 cycles Convg = 0.9035D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.21D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.05D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=2.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.47D-04 Max=4.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.00D-05 Max=5.04D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.89D-06 Max=6.98D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.53D-06 Max=1.69D-05 LinEq1: Iter= 8 NonCon= 39 RMS=2.81D-07 Max=2.13D-06 LinEq1: Iter= 9 NonCon= 6 RMS=3.82D-08 Max=3.63D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.79D-09 Max=7.47D-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 0.000168725 0.000004119 0.000150552 2 6 0.000178189 -0.000007182 0.000148415 3 6 -0.006275575 -0.002252254 0.005884403 4 6 -0.000284040 -0.001923533 -0.000937077 5 6 -0.000280095 0.001922450 -0.000934541 6 6 -0.006235678 0.002240737 0.005854609 7 1 0.000210021 0.000024904 0.000051281 8 1 -0.000111977 0.000074518 -0.000227978 9 1 -0.000234272 -0.000035898 0.000139880 10 1 0.000407108 0.000146102 -0.000276463 11 1 0.000406714 -0.000144591 -0.000277729 12 1 -0.000242015 0.000042542 0.000145979 13 1 -0.000111443 -0.000074426 -0.000228044 14 1 0.000211181 -0.000024901 0.000052752 15 6 0.005540930 -0.001734734 -0.006355675 16 6 0.005577130 0.001739966 -0.006378855 17 6 0.000866005 -0.000023479 0.000130189 18 8 0.000596123 0.000000889 0.001059183 19 6 0.000874592 0.000024961 0.000135781 20 1 -0.000388563 -0.000029842 0.000816861 21 1 -0.000390963 0.000031572 0.000817706 22 8 -0.000241588 0.000122734 0.000113966 23 8 -0.000240509 -0.000124654 0.000114806 ------------------------------------------------------------------- Cartesian Forces: Max 0.006378855 RMS 0.002158115 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 0.25882 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482848 0.761443 -0.526662 2 6 0 -2.482763 -0.761328 -0.527002 3 6 0 -1.410887 -1.365670 0.311414 4 6 0 -0.929869 -0.707921 1.419034 5 6 0 -0.929935 0.707326 1.419342 6 6 0 -1.411043 1.365503 0.312030 7 1 0 -2.425053 1.145772 -1.579292 8 1 0 -3.463891 -1.126817 -0.109796 9 1 0 -1.244652 -2.447709 0.184948 10 1 0 -0.408446 -1.249561 2.223163 11 1 0 -0.408532 1.248656 2.223693 12 1 0 -1.244747 2.447568 0.185909 13 1 0 -3.464028 1.126643 -0.109327 14 1 0 -2.424946 -1.145176 -1.579804 15 6 0 0.219479 0.692781 -1.062740 16 6 0 0.219579 -0.692820 -1.062709 17 6 0 1.387985 -1.139441 -0.254316 18 8 0 2.074529 0.000155 0.210327 19 6 0 1.387816 1.139626 -0.254423 20 1 0 -0.252457 1.360498 -1.787265 21 1 0 -0.252059 -1.360609 -1.787380 22 8 0 1.866648 2.220258 0.046801 23 8 0 1.866957 -2.219991 0.046983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522771 0.000000 3 C 2.525089 1.488988 0.000000 4 C 2.890762 2.490258 1.375076 0.000000 5 C 2.490261 2.890757 2.399194 1.415247 0.000000 6 C 1.488980 2.525068 2.731173 2.399181 1.375064 7 H 1.122086 2.178916 3.303126 3.829061 3.379263 8 H 2.168351 1.127056 2.109334 2.988990 3.481850 9 H 3.512573 2.209902 1.102014 2.156135 3.402502 10 H 3.988586 3.479162 2.161748 1.100854 2.178873 11 H 3.479169 3.988582 3.390609 2.178867 1.100854 12 H 2.209903 3.512540 3.818918 3.402478 2.156132 13 H 1.127056 2.168356 3.256383 3.481877 2.989027 14 H 2.178912 1.122085 2.157229 3.379272 3.829060 15 C 2.755842 3.115054 2.963716 3.072811 2.735342 16 C 3.115339 2.755781 2.235925 2.735052 3.072844 17 C 4.320981 3.898720 2.864423 2.891152 3.403592 18 O 4.678931 4.678933 3.744840 3.314929 3.314908 19 C 3.898612 4.320799 3.798608 3.403756 2.891426 20 H 2.631089 3.326360 3.630207 3.875255 3.341847 21 H 3.327000 2.631298 2.397466 3.341634 3.875428 22 O 4.623323 5.304383 4.865299 4.275250 3.463194 23 O 5.304603 4.623550 3.397654 3.462819 4.274946 6 7 8 9 10 6 C 0.000000 7 H 2.157220 0.000000 8 H 3.256345 2.898838 0.000000 9 H 3.818955 4.173606 2.599356 0.000000 10 H 3.390603 4.925747 3.846233 2.507812 0.000000 11 H 2.161743 4.305767 4.519210 4.303335 2.498217 12 H 1.102010 2.490728 4.217614 4.895276 4.303320 13 H 2.109347 1.800176 2.253460 4.217608 4.519229 14 H 3.303112 2.290948 1.800186 2.490790 4.305778 15 C 2.236325 2.732321 4.217375 3.682808 3.868351 16 C 2.964039 3.262110 3.829406 2.603892 3.391361 17 C 3.798690 4.638644 4.854044 2.972422 3.062221 18 O 3.744827 4.976084 5.660975 4.124275 3.431977 19 C 2.864524 4.036494 5.356934 4.471231 3.882423 20 H 2.397788 2.193064 4.394763 4.401876 4.787512 21 H 3.630765 3.323725 3.631089 2.461118 4.015127 22 O 3.397677 4.713533 6.296195 5.611522 4.685323 23 O 4.865316 5.691615 5.444038 3.122980 3.294686 11 12 13 14 15 11 H 0.000000 12 H 2.507829 0.000000 13 H 3.846287 2.599465 0.000000 14 H 4.925743 4.173539 2.898820 0.000000 15 C 3.391760 2.604296 3.829551 3.261660 0.000000 16 C 3.868370 3.683115 4.217623 2.732311 1.385601 17 C 3.882140 4.471209 5.357069 4.036755 2.318618 18 O 3.431907 4.124078 5.660986 4.976106 2.354068 19 C 3.062648 2.972372 4.854031 4.638331 1.489314 20 H 4.015551 2.461662 3.631026 3.322822 1.092478 21 H 4.787635 4.402444 4.395342 2.193384 2.227973 22 O 3.295347 3.122787 5.443939 5.691201 2.505480 23 O 4.684808 5.611426 6.296332 4.714032 3.525607 16 17 18 19 20 16 C 0.000000 17 C 1.489343 0.000000 18 O 2.354076 1.409225 0.000000 19 C 2.318612 2.279067 1.409241 0.000000 20 H 2.227984 3.360161 3.354962 2.255856 0.000000 21 H 1.092490 2.255869 3.354926 3.360108 2.721107 22 O 3.525602 3.406959 2.235802 1.219746 2.931483 23 O 2.505498 1.219747 2.235803 3.406970 4.547118 21 22 23 21 H 0.000000 22 O 4.547059 0.000000 23 O 2.931494 4.440249 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2530333 0.8535310 0.6486002 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1641124481 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.540766812786E-01 A.U. after 13 cycles Convg = 0.7802D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.66D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.92D-03 Max=1.41D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.57D-03 Max=2.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.91D-04 Max=3.51D-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=1.79D-05 LinEq1: Iter= 8 NonCon= 35 RMS=2.40D-07 Max=1.51D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.18D-08 Max=2.82D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.75D-09 Max=5.61D-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 0.000042074 0.000007837 0.000351364 2 6 0.000039539 -0.000010378 0.000351916 3 6 -0.010119177 -0.003586559 0.009268717 4 6 -0.000375519 -0.002570719 -0.001323900 5 6 -0.000371885 0.002570639 -0.001328415 6 6 -0.010097276 0.003575822 0.009250648 7 1 0.000372591 0.000030373 0.000080758 8 1 -0.000230840 0.000117592 -0.000418975 9 1 -0.000491268 -0.000150630 0.000303622 10 1 0.000670488 0.000196946 -0.000391302 11 1 0.000670491 -0.000196350 -0.000391641 12 1 -0.000491734 0.000151494 0.000303648 13 1 -0.000229940 -0.000117299 -0.000417206 14 1 0.000374110 -0.000030612 0.000081033 15 6 0.009009323 -0.002641218 -0.010054172 16 6 0.009024095 0.002648473 -0.010070758 17 6 0.001591351 0.000074004 -0.000113998 18 8 0.000986258 0.000000844 0.001959235 19 6 0.001589623 -0.000073270 -0.000105427 20 1 -0.000614923 0.000104689 0.001017237 21 1 -0.000614952 -0.000103612 0.001017930 22 8 -0.000365131 0.000315762 0.000314732 23 8 -0.000367297 -0.000313828 0.000314955 ------------------------------------------------------------------- Cartesian Forces: Max 0.010119177 RMS 0.003434780 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 = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 0.51756 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482990 0.761434 -0.526137 2 6 0 -2.482908 -0.761323 -0.526476 3 6 0 -1.424354 -1.370303 0.323961 4 6 0 -0.930423 -0.711453 1.417121 5 6 0 -0.930485 0.710858 1.417424 6 6 0 -1.424485 1.370124 0.324558 7 1 0 -2.418883 1.146106 -1.578192 8 1 0 -3.468237 -1.125114 -0.116804 9 1 0 -1.253491 -2.450617 0.190566 10 1 0 -0.397470 -1.247023 2.217766 11 1 0 -0.397555 1.246125 2.218288 12 1 0 -1.253589 2.450476 0.191526 13 1 0 -3.468359 1.124943 -0.116312 14 1 0 -2.418756 -1.145513 -1.578703 15 6 0 0.231727 0.688779 -1.075935 16 6 0 0.231843 -0.688809 -1.075920 17 6 0 1.390295 -1.139293 -0.254715 18 8 0 2.075517 0.000156 0.212437 19 6 0 1.390124 1.139479 -0.254811 20 1 0 -0.263557 1.365407 -1.775451 21 1 0 -0.263167 -1.365516 -1.775567 22 8 0 1.866294 2.220629 0.047197 23 8 0 1.866601 -2.220360 0.047379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522757 0.000000 3 C 2.527386 1.488165 0.000000 4 C 2.890694 2.488024 1.368594 0.000000 5 C 2.488024 2.890689 2.402249 1.422311 0.000000 6 C 1.488159 2.527367 2.740427 2.402239 1.368585 7 H 1.122008 2.179103 3.307505 3.825956 3.373202 8 H 2.167332 1.127408 2.105195 2.994084 3.487812 9 H 3.513204 2.208921 1.101847 2.152557 3.406529 10 H 3.989022 3.480779 2.157820 1.100867 2.181272 11 H 3.480781 3.989019 3.389467 2.181268 1.100867 12 H 2.208920 3.513175 3.826885 3.406510 2.152555 13 H 1.127408 2.167336 3.255465 3.487819 2.994097 14 H 2.179099 1.122008 2.158587 3.373204 3.825944 15 C 2.770784 3.126330 2.990339 3.086514 2.751011 16 C 3.126625 2.770743 2.273123 2.750750 3.086558 17 C 4.323051 3.901079 2.882791 2.892026 3.406630 18 O 4.680280 4.680286 3.760278 3.315619 3.315590 19 C 3.900968 4.322873 3.815137 3.406794 2.892285 20 H 2.617528 3.317896 3.638556 3.866597 3.326812 21 H 3.318524 2.617733 2.399249 3.326602 3.866760 22 O 4.623228 5.304403 4.878499 4.277315 3.461055 23 O 5.304617 4.623455 3.410203 3.460685 4.277003 6 7 8 9 10 6 C 0.000000 7 H 2.158581 0.000000 8 H 3.255447 2.897454 0.000000 9 H 3.826912 4.174094 2.599334 0.000000 10 H 3.389463 4.921634 3.859364 2.508177 0.000000 11 H 2.157818 4.302213 4.528191 4.302346 2.493148 12 H 1.101845 2.488211 4.217176 4.901093 4.302335 13 H 2.105208 1.799706 2.250057 4.217161 4.528190 14 H 3.307478 2.291619 1.799716 2.488263 4.302218 15 C 2.273466 2.736265 4.230824 3.696715 3.871909 16 C 2.990646 3.262750 3.847188 2.629481 3.399412 17 C 3.815196 4.635135 4.860510 2.984535 3.053010 18 O 3.760239 4.971839 5.666378 4.133891 3.419424 19 C 2.882861 4.032359 5.362005 4.480608 3.873567 20 H 2.399544 2.175416 4.384493 4.405364 4.773731 21 H 3.639081 3.315767 3.616872 2.454356 3.997348 22 O 3.410207 4.707359 6.299056 5.619088 4.675532 23 O 4.878489 5.686910 5.448579 3.131852 3.283897 11 12 13 14 15 11 H 0.000000 12 H 2.508191 0.000000 13 H 3.859388 2.599424 0.000000 14 H 4.921619 4.174022 2.897453 0.000000 15 C 3.399785 2.629866 3.847305 3.262279 0.000000 16 C 3.871940 3.697031 4.231080 2.736246 1.377588 17 C 3.873290 4.480591 5.362131 4.032599 2.314849 18 O 3.419351 4.133697 5.666373 4.971844 2.352374 19 C 3.053423 2.984484 4.860479 4.634808 1.489718 20 H 3.997767 2.454900 3.616811 3.314862 1.091996 21 H 4.773846 4.405926 4.385062 2.175711 2.225878 22 O 3.284556 3.131665 5.448466 5.686485 2.505953 23 O 4.675015 5.618992 6.299179 4.707836 3.521042 16 17 18 19 20 16 C 0.000000 17 C 1.489740 0.000000 18 O 2.352376 1.409292 0.000000 19 C 2.314838 2.278772 1.409305 0.000000 20 H 2.225886 3.364727 3.359595 2.257886 0.000000 21 H 1.092004 2.257899 3.359563 3.364680 2.730922 22 O 3.521030 3.406876 2.236421 1.219357 2.930822 23 O 2.505970 1.219358 2.236421 3.406885 4.551704 21 22 23 21 H 0.000000 22 O 4.551649 0.000000 23 O 2.930837 4.440989 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2500838 0.8507741 0.6471787 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8603263037 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.564900841100E-01 A.U. after 13 cycles Convg = 0.6800D-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=2.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.63D-05 Max=5.61D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.98D-06 Max=8.41D-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 -0.000346714 0.000025990 0.000607339 2 6 -0.000349340 -0.000028589 0.000607790 3 6 -0.011932492 -0.004204495 0.010493550 4 6 -0.000263640 -0.002439085 -0.001190740 5 6 -0.000259544 0.002439017 -0.001194737 6 6 -0.011912706 0.004194763 0.010477668 7 1 0.000496891 0.000018687 0.000107487 8 1 -0.000338488 0.000140816 -0.000579708 9 1 -0.000770974 -0.000249376 0.000503809 10 1 0.000766830 0.000207298 -0.000432341 11 1 0.000766931 -0.000206784 -0.000432835 12 1 -0.000770956 0.000249190 0.000503563 13 1 -0.000337576 -0.000140487 -0.000578092 14 1 0.000498273 -0.000018915 0.000107708 15 6 0.010505242 -0.002389133 -0.011776451 16 6 0.010517217 0.002395975 -0.011789147 17 6 0.002296066 0.000169836 -0.000578856 18 8 0.001179905 0.000001096 0.002691439 19 6 0.002294052 -0.000168480 -0.000569872 20 1 -0.000570135 0.000146837 0.000967411 21 1 -0.000570698 -0.000146471 0.000967616 22 8 -0.000447927 0.000464286 0.000543845 23 8 -0.000450216 -0.000461977 0.000543556 ------------------------------------------------------------------- Cartesian Forces: Max 0.011932492 RMS 0.003982224 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 = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 0.77629 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483636 0.761447 -0.525351 2 6 0 -2.483556 -0.761339 -0.525690 3 6 0 -1.438081 -1.374997 0.336121 4 6 0 -0.930737 -0.714272 1.415691 5 6 0 -0.930794 0.713678 1.415991 6 6 0 -1.438191 1.374808 0.336701 7 1 0 -2.411730 1.146217 -1.576862 8 1 0 -3.473602 -1.123379 -0.125183 9 1 0 -1.265361 -2.454353 0.198484 10 1 0 -0.386820 -1.244630 2.212458 11 1 0 -0.386903 1.243739 2.212973 12 1 0 -1.265457 2.454207 0.199440 13 1 0 -3.473712 1.123212 -0.124670 14 1 0 -2.411585 -1.145628 -1.577371 15 6 0 0.243988 0.685769 -1.089343 16 6 0 0.244115 -0.685793 -1.089340 17 6 0 1.393200 -1.139072 -0.255670 18 8 0 2.076530 0.000157 0.214937 19 6 0 1.393027 1.139260 -0.255756 20 1 0 -0.271967 1.369737 -1.765701 21 1 0 -0.271586 -1.369844 -1.765817 22 8 0 1.865909 2.221068 0.047757 23 8 0 1.866214 -2.220796 0.047938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522786 0.000000 3 C 2.529766 1.487385 0.000000 4 C 2.890828 2.486448 1.363608 0.000000 5 C 2.486445 2.890825 2.405415 1.427950 0.000000 6 C 1.487380 2.529749 2.749805 2.405407 1.363603 7 H 1.122004 2.179195 3.311196 3.822321 3.367110 8 H 2.166273 1.127683 2.102251 3.001304 3.495121 9 H 3.514186 2.207878 1.101719 2.149755 3.410377 10 H 3.989559 3.482431 2.154712 1.100892 2.182942 11 H 3.482429 3.989557 3.389000 2.182938 1.100891 12 H 2.207876 3.514159 3.835529 3.410362 2.149753 13 H 1.127683 2.166277 3.255329 3.495108 3.001297 14 H 2.179191 1.122003 2.159114 3.367106 3.822300 15 C 2.786349 3.138682 3.017956 3.100853 2.767235 16 C 3.138983 2.786324 2.310136 2.766997 3.100905 17 C 4.326033 3.904464 2.902074 2.893888 3.409997 18 O 4.682168 4.682178 3.776007 3.316003 3.315967 19 C 3.904348 4.325857 3.832360 3.410161 2.894132 20 H 2.607674 3.312135 3.648430 3.859836 3.314760 21 H 3.312752 2.607875 2.403931 3.314552 3.859990 22 O 4.623579 5.304850 4.891951 4.278866 3.459167 23 O 5.305057 4.623805 3.422980 3.458801 4.278546 6 7 8 9 10 6 C 0.000000 7 H 2.159110 0.000000 8 H 3.255330 2.895861 0.000000 9 H 3.835550 4.174939 2.598573 0.000000 10 H 3.388997 4.916844 3.873950 2.508256 0.000000 11 H 2.154711 4.297940 4.538494 4.301829 2.488369 12 H 1.101717 2.485967 4.216682 4.908560 4.301819 13 H 2.102263 1.799221 2.246591 4.216659 4.538474 14 H 3.311158 2.291845 1.799230 2.486012 4.297939 15 C 2.310433 2.739074 4.245362 3.714431 3.876370 16 C 3.018248 3.263043 3.865554 2.657972 3.407675 17 C 3.832398 4.630939 4.868577 3.000694 3.044875 18 O 3.775944 4.966737 5.672917 4.146459 3.407004 19 C 2.902117 4.027598 5.368488 4.493041 3.865600 20 H 2.404205 2.159678 4.376916 4.412314 4.761707 21 H 3.648927 3.308548 3.606292 2.454023 3.981913 22 O 3.422969 4.700307 6.302825 5.629131 4.666024 23 O 4.891917 5.681335 5.454167 3.143879 3.273256 11 12 13 14 15 11 H 0.000000 12 H 2.508268 0.000000 13 H 3.873950 2.598651 0.000000 14 H 4.916820 4.174863 2.895874 0.000000 15 C 3.408026 2.658337 3.865649 3.262553 0.000000 16 C 3.876409 3.714749 4.245624 2.739045 1.371562 17 C 3.865327 4.493021 5.368605 4.027819 2.312087 18 O 3.406926 4.146261 5.672898 4.966726 2.351472 19 C 3.045273 3.000637 4.868530 4.630599 1.490239 20 H 3.982328 2.454563 3.606235 3.307642 1.091550 21 H 4.761815 4.412866 4.377477 2.159950 2.224631 22 O 3.273911 3.143694 5.454041 5.680900 2.506145 23 O 4.665503 5.629029 6.302935 4.700764 3.517549 16 17 18 19 20 16 C 0.000000 17 C 1.490257 0.000000 18 O 2.351470 1.409345 0.000000 19 C 2.312072 2.278332 1.409356 0.000000 20 H 2.224636 3.368545 3.363646 2.259482 0.000000 21 H 1.091556 2.259494 3.363620 3.368505 2.739581 22 O 3.517533 3.406767 2.237131 1.219034 2.929830 23 O 2.506161 1.219035 2.237131 3.406775 4.555550 21 22 23 21 H 0.000000 22 O 4.555500 0.000000 23 O 2.929849 4.441864 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2468514 0.8477284 0.6456225 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5108678450 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.590941607622E-01 A.U. after 13 cycles Convg = 0.5616D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.02D-02 Max=4.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.32D-03 Max=1.37D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.33D-03 Max=1.62D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.42D-04 Max=2.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.82D-05 Max=4.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.86D-06 Max=6.48D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.41D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 29 RMS=2.27D-07 Max=3.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.83D-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 -0.000840040 0.000042527 0.000843873 2 6 -0.000842647 -0.000045162 0.000844299 3 6 -0.012300890 -0.004198053 0.010431947 4 6 -0.000101412 -0.001969310 -0.000907367 5 6 -0.000097061 0.001969275 -0.000911287 6 6 -0.012284175 0.004189392 0.010418934 7 1 0.000573899 -0.000002490 0.000130397 8 1 -0.000412149 0.000139105 -0.000689900 9 1 -0.001013025 -0.000319473 0.000686750 10 1 0.000751407 0.000191301 -0.000423355 11 1 0.000751636 -0.000190861 -0.000423858 12 1 -0.001012634 0.000319088 0.000686299 13 1 -0.000411345 -0.000138739 -0.000688402 14 1 0.000575149 0.000002277 0.000130642 15 6 0.010732583 -0.001796367 -0.012058146 16 6 0.010740922 0.001801799 -0.012067630 17 6 0.002871107 0.000236565 -0.001133611 18 8 0.001201825 0.000001162 0.003195808 19 6 0.002868979 -0.000234904 -0.001125079 20 1 -0.000394437 0.000146564 0.000767221 21 1 -0.000394955 -0.000146297 0.000767468 22 8 -0.000480248 0.000550473 0.000762931 23 8 -0.000482488 -0.000547872 0.000762066 ------------------------------------------------------------------- Cartesian Forces: Max 0.012300890 RMS 0.004058332 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 = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 1.03503 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484853 0.761473 -0.524302 2 6 0 -2.484777 -0.761367 -0.524640 3 6 0 -1.451922 -1.379544 0.347899 4 6 0 -0.930849 -0.716471 1.414633 5 6 0 -0.930900 0.715876 1.414928 6 6 0 -1.452014 1.379345 0.348465 7 1 0 -2.403693 1.146053 -1.575276 8 1 0 -3.479878 -1.121793 -0.134803 9 1 0 -1.280320 -2.458796 0.208754 10 1 0 -0.376750 -1.242461 2.207323 11 1 0 -0.376829 1.241574 2.207831 12 1 0 -1.280409 2.458644 0.209702 13 1 0 -3.479975 1.121631 -0.134272 14 1 0 -2.403532 -1.145467 -1.575782 15 6 0 0.256211 0.683554 -1.102784 16 6 0 0.256346 -0.683572 -1.102790 17 6 0 1.396725 -1.138795 -0.257258 18 8 0 2.077530 0.000158 0.217809 19 6 0 1.396549 1.138985 -0.257335 20 1 0 -0.277465 1.373460 -1.758406 21 1 0 -0.277092 -1.373567 -1.758521 22 8 0 1.865509 2.221558 0.048496 23 8 0 1.865813 -2.221284 0.048676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522840 0.000000 3 C 2.532121 1.486693 0.000000 4 C 2.891145 2.485455 1.359818 0.000000 5 C 2.485450 2.891143 2.408485 1.432347 0.000000 6 C 1.486690 2.532106 2.758890 2.408479 1.359814 7 H 1.122067 2.179143 3.314078 3.818091 3.360877 8 H 2.165288 1.127876 2.100486 3.010413 3.503710 9 H 3.515452 2.206773 1.101632 2.147550 3.414014 10 H 3.990191 3.484086 2.152265 1.100931 2.184046 11 H 3.484080 3.990190 3.389016 2.184042 1.100931 12 H 2.206771 3.515428 3.844503 3.414002 2.147549 13 H 1.127876 2.165292 3.255974 3.503679 3.010389 14 H 2.179139 1.122067 2.158913 3.360866 3.818061 15 C 2.802525 3.151993 3.046075 3.115536 2.783730 16 C 3.152297 2.802511 2.346712 2.783511 3.115592 17 C 4.330009 3.908964 2.922150 2.896753 3.413774 18 O 4.684621 4.684635 3.791772 3.316065 3.316022 19 C 3.908845 4.329836 3.850076 3.413938 2.896982 20 H 2.601943 3.309365 3.659905 3.855243 3.305972 21 H 3.309970 2.602138 2.411901 3.305765 3.855388 22 O 4.624456 5.305781 4.905397 4.279948 3.457473 23 O 5.305982 4.624682 3.435902 3.457111 4.279621 6 7 8 9 10 6 C 0.000000 7 H 2.158911 0.000000 8 H 3.255990 2.894177 0.000000 9 H 3.844519 4.176082 2.596856 0.000000 10 H 3.389014 4.911370 3.889668 2.508025 0.000000 11 H 2.152265 4.292924 4.549984 4.301784 2.484035 12 H 1.101630 2.484111 4.216145 4.917440 4.301775 13 H 2.100495 1.798741 2.243424 4.216112 4.549946 14 H 3.314030 2.291520 1.798750 2.484151 4.292918 15 C 2.346973 2.740848 4.260824 3.735695 3.881620 16 C 3.046353 3.262910 3.884380 2.689407 3.416141 17 C 3.850097 4.626108 4.878169 3.020950 3.038111 18 O 3.791690 4.960806 5.680484 4.161934 3.394960 19 C 2.922170 4.022295 5.376399 4.508535 3.858810 20 H 2.412159 2.146182 4.372393 4.422852 4.751832 21 H 3.660377 3.302196 3.599678 2.460560 3.969262 22 O 3.435879 4.692487 6.307515 5.641598 4.657003 23 O 4.905342 5.674933 5.460673 3.159143 3.262965 11 12 13 14 15 11 H 0.000000 12 H 2.508034 0.000000 13 H 3.889647 2.596924 0.000000 14 H 4.911336 4.176000 2.894204 0.000000 15 C 3.416474 2.689753 3.884458 3.262404 0.000000 16 C 3.881664 3.736011 4.261089 2.740807 1.367125 17 C 3.858538 4.508511 5.376509 4.022499 2.310117 18 O 3.394876 4.161728 5.680452 4.960781 2.351212 19 C 3.038493 3.020882 4.878108 4.625758 1.490829 20 H 3.969674 2.461092 3.599626 3.301289 1.091157 21 H 4.751932 4.423392 4.372946 2.146432 2.223994 22 O 3.263614 3.158955 5.460535 5.674491 2.506140 23 O 4.656477 5.641487 6.307614 4.692926 3.514934 16 17 18 19 20 16 C 0.000000 17 C 1.490844 0.000000 18 O 2.351208 1.409397 0.000000 19 C 2.310102 2.277780 1.409406 0.000000 20 H 2.223998 3.371614 3.367104 2.260645 0.000000 21 H 1.091161 2.260657 3.367083 3.371580 2.747027 22 O 3.514917 3.406643 2.237909 1.218778 2.928566 23 O 2.506156 1.218779 2.237909 3.406649 4.558659 21 22 23 21 H 0.000000 22 O 4.558615 0.000000 23 O 2.928588 4.442842 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2434426 0.8444170 0.6439487 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1227109554 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.616638970168E-01 A.U. after 13 cycles Convg = 0.3754D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.93D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.95D-02 Max=4.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.01D-03 Max=1.26D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.40D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=2.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.92D-05 Max=3.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.64D-06 Max=5.58D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.29D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 28 RMS=2.21D-07 Max=2.94D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.55D-08 Max=2.60D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.14D-09 Max=5.48D-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 -0.001316141 0.000048306 0.001021503 2 6 -0.001318466 -0.000050855 0.001021842 3 6 -0.011819605 -0.003789295 0.009731439 4 6 0.000034472 -0.001461907 -0.000654242 5 6 0.000038930 0.001461930 -0.000657973 6 6 -0.011806007 0.003781950 0.009721079 7 1 0.000604357 -0.000025769 0.000149401 8 1 -0.000445989 0.000117294 -0.000742869 9 1 -0.001184978 -0.000349481 0.000821596 10 1 0.000671667 0.000161392 -0.000385910 11 1 0.000672009 -0.000161035 -0.000386410 12 1 -0.001184402 0.000348984 0.000821065 13 1 -0.000445340 -0.000116925 -0.000741532 14 1 0.000605445 0.000025576 0.000149665 15 6 0.010271996 -0.001241935 -0.011479790 16 6 0.010277256 0.001246043 -0.011486377 17 6 0.003270836 0.000263986 -0.001638901 18 8 0.001110254 0.000001114 0.003451590 19 6 0.003268855 -0.000262207 -0.001631376 20 1 -0.000189322 0.000126367 0.000519991 21 1 -0.000189802 -0.000126195 0.000520267 22 8 -0.000462011 0.000571859 0.000938679 23 8 -0.000464013 -0.000569195 0.000937263 ------------------------------------------------------------------- Cartesian Forces: Max 0.011819605 RMS 0.003876833 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 = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 1.29377 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486675 0.761497 -0.523003 2 6 0 -2.486601 -0.761395 -0.523341 3 6 0 -1.465765 -1.383767 0.359307 4 6 0 -0.930807 -0.718166 1.413831 5 6 0 -0.930853 0.717571 1.414122 6 6 0 -1.465843 1.383561 0.359863 7 1 0 -2.394981 1.145600 -1.573412 8 1 0 -3.486869 -1.120521 -0.145391 9 1 0 -1.298151 -2.463729 0.221199 10 1 0 -0.367494 -1.240577 2.202449 11 1 0 -0.367568 1.239695 2.202949 12 1 0 -1.298232 2.463571 0.222140 13 1 0 -3.486957 1.120363 -0.144842 14 1 0 -2.394805 -1.145016 -1.573916 15 6 0 0.268377 0.681922 -1.116103 16 6 0 0.268517 -0.681935 -1.116116 17 6 0 1.400848 -1.138486 -0.259483 18 8 0 2.078487 0.000159 0.220991 19 6 0 1.400670 1.138678 -0.259551 20 1 0 -0.280136 1.376571 -1.753670 21 1 0 -0.279770 -1.376678 -1.753781 22 8 0 1.865123 2.222075 0.049415 23 8 0 1.865426 -2.221799 0.049594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522892 0.000000 3 C 2.534342 1.486110 0.000000 4 C 2.891618 2.484954 1.356917 0.000000 5 C 2.484947 2.891618 2.411304 1.435737 0.000000 6 C 1.486107 2.534330 2.767328 2.411300 1.356915 7 H 1.122186 2.178915 3.316104 3.813273 3.354435 8 H 2.164480 1.127987 2.099734 3.021012 3.513386 9 H 3.516890 2.205605 1.101584 2.145764 3.417404 10 H 3.990904 3.485708 2.150319 1.100978 2.184760 11 H 3.485700 3.990904 3.389337 2.184757 1.100978 12 H 2.205604 3.516869 3.853426 3.417394 2.145764 13 H 1.127987 2.164483 3.257308 3.513339 3.020973 14 H 2.178911 1.122186 2.158118 3.354419 3.813235 15 C 2.819292 3.166138 3.074273 3.130312 2.800261 16 C 3.166443 2.819285 2.382683 2.800057 3.130369 17 C 4.334999 3.914598 2.942879 2.900563 3.418001 18 O 4.687629 4.687646 3.807376 3.315827 3.315776 19 C 3.914476 4.334828 3.868096 3.418167 2.900778 20 H 2.600321 3.309546 3.672854 3.852838 3.300396 21 H 3.310141 2.600511 2.423175 3.300190 3.852973 22 O 4.625916 5.307226 4.918633 4.280639 3.455928 23 O 5.307420 4.626140 3.448920 3.455571 4.280305 6 7 8 9 10 6 C 0.000000 7 H 2.158118 0.000000 8 H 3.257338 2.892536 0.000000 9 H 3.853438 4.177430 2.594048 0.000000 10 H 3.389335 4.905269 3.906055 2.507504 0.000000 11 H 2.150319 4.287209 4.562385 4.302171 2.480272 12 H 1.101583 2.482723 4.215558 4.927301 4.302163 13 H 2.099739 1.798294 2.240884 4.215516 4.562331 14 H 3.316048 2.290616 1.798302 2.482759 4.287197 15 C 2.382916 2.741826 4.277027 3.759988 3.887559 16 C 3.074539 3.262396 3.903536 2.723536 3.424830 17 C 3.868103 4.620798 4.889082 3.044983 3.032913 18 O 3.807277 4.954174 5.688880 4.180004 3.383552 19 C 2.942879 4.016622 5.385634 4.526820 3.853402 20 H 2.423421 2.135044 4.370946 4.436707 4.744256 21 H 3.673306 3.296746 3.596946 2.473727 3.959542 22 O 3.448887 4.684107 6.313060 5.656198 4.648666 23 O 4.918560 5.667856 5.467897 3.177451 3.253231 11 12 13 14 15 11 H 0.000000 12 H 2.507512 0.000000 13 H 3.906015 2.594109 0.000000 14 H 4.905227 4.177343 2.892576 0.000000 15 C 3.425149 2.723863 3.903603 3.261876 0.000000 16 C 3.887603 3.760298 4.277293 2.741772 1.363857 17 C 3.853130 4.526788 5.385739 4.016810 2.308717 18 O 3.383459 4.179789 5.688837 4.954136 2.351408 19 C 3.033279 3.044904 4.889008 4.620438 1.491440 20 H 3.959951 2.474250 3.596898 3.295837 1.090824 21 H 4.744348 4.437234 4.371493 2.135273 2.223721 22 O 3.253873 3.177258 5.467748 5.667407 2.506013 23 O 4.648133 5.656076 6.313149 4.684529 3.512977 16 17 18 19 20 16 C 0.000000 17 C 1.491453 0.000000 18 O 2.351403 1.409454 0.000000 19 C 2.308702 2.277164 1.409462 0.000000 20 H 2.223723 3.373991 3.369999 2.261436 0.000000 21 H 1.090827 2.261447 3.369983 3.373962 2.753250 22 O 3.512960 3.406514 2.238721 1.218575 2.927136 23 O 2.506028 1.218577 2.238721 3.406520 4.561082 21 22 23 21 H 0.000000 22 O 4.561043 0.000000 23 O 2.927159 4.443875 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2399641 0.8408708 0.6421764 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7046193646 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.640861103525E-01 A.U. after 13 cycles Convg = 0.2799D-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=2.76D-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=4.50D-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 -0.001704800 0.000043018 0.001128484 2 6 -0.001706696 -0.000045381 0.001128704 3 6 -0.010929388 -0.003193854 0.008780799 4 6 0.000115934 -0.001043271 -0.000480351 5 6 0.000120344 0.001043357 -0.000483800 6 6 -0.010918629 0.003187795 0.008772733 7 1 0.000594379 -0.000045273 0.000164304 8 1 -0.000445830 0.000085737 -0.000743859 9 1 -0.001276746 -0.000341150 0.000896860 10 1 0.000564504 0.000126728 -0.000335350 11 1 0.000564940 -0.000126455 -0.000335843 12 1 -0.001276101 0.000340614 0.000896314 13 1 -0.000445354 -0.000085394 -0.000742709 14 1 0.000595289 0.000045104 0.000164575 15 6 0.009511310 -0.000838873 -0.010484337 16 6 0.009514184 0.000841889 -0.010488467 17 6 0.003486838 0.000256575 -0.002002653 18 8 0.000968573 0.000001004 0.003472803 19 6 0.003485166 -0.000254810 -0.001996447 20 1 -0.000012968 0.000100119 0.000291400 21 1 -0.000013409 -0.000100019 0.000291718 22 8 -0.000394952 0.000541578 0.001053516 23 8 -0.000396589 -0.000539037 0.001051608 ------------------------------------------------------------------- Cartesian Forces: Max 0.010929388 RMS 0.003578256 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.55252 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489096 0.761509 -0.521482 2 6 0 -2.489024 -0.761409 -0.521819 3 6 0 -1.479550 -1.387554 0.370365 4 6 0 -0.930671 -0.719472 1.413191 5 6 0 -0.930711 0.718878 1.413477 6 6 0 -1.479615 1.387340 0.370911 7 1 0 -2.385882 1.144887 -1.571256 8 1 0 -3.494365 -1.119652 -0.156588 9 1 0 -1.318417 -2.468892 0.235468 10 1 0 -0.359209 -1.239016 2.197898 11 1 0 -0.359276 1.238138 2.198391 12 1 0 -1.318487 2.468726 0.236400 13 1 0 -3.494445 1.119498 -0.156023 14 1 0 -2.385693 -1.144306 -1.571758 15 6 0 0.280499 0.680696 -1.129199 16 6 0 0.280642 -0.680706 -1.129216 17 6 0 1.405509 -1.138170 -0.262274 18 8 0 2.079390 0.000160 0.224378 19 6 0 1.405330 1.138364 -0.262336 20 1 0 -0.280293 1.379094 -1.751341 21 1 0 -0.279935 -1.379201 -1.751448 22 8 0 1.864793 2.222595 0.050499 23 8 0 1.865094 -2.222317 0.050676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522919 0.000000 3 C 2.536345 1.485627 0.000000 4 C 2.892223 2.484851 1.354654 0.000000 5 C 2.484844 2.892225 2.413786 1.438351 0.000000 6 C 1.485624 2.536335 2.774894 2.413782 1.354652 7 H 1.122345 2.178514 3.317317 3.807939 3.347781 8 H 2.163904 1.128026 2.099745 3.032635 3.523864 9 H 3.518374 2.204382 1.101568 2.144259 3.420512 10 H 3.991685 3.487274 2.148744 1.101026 2.185241 11 H 3.487265 3.991686 3.389830 2.185239 1.101026 12 H 2.204381 3.518356 3.861966 3.420504 2.144259 13 H 1.128026 2.163907 3.259171 3.523803 3.032583 14 H 2.178510 1.122345 2.156874 3.347759 3.807894 15 C 2.836637 3.181012 3.102278 3.145020 2.816681 16 C 3.181316 2.836634 2.417986 2.816490 3.145076 17 C 4.340958 3.921314 2.964118 2.905207 3.422674 18 O 4.691165 4.691184 3.822711 3.315360 3.315301 19 C 3.921189 4.340790 3.886271 3.422841 2.905409 20 H 2.602455 3.312397 3.687031 3.852432 3.297727 21 H 3.312982 2.602638 2.437466 3.297520 3.852557 22 O 4.627989 5.309196 4.931544 4.281041 3.454522 23 O 5.309384 4.628212 3.462034 3.454170 4.280699 6 7 8 9 10 6 C 0.000000 7 H 2.156877 0.000000 8 H 3.259215 2.891048 0.000000 9 H 3.861975 4.178891 2.590156 0.000000 10 H 3.389828 4.898665 3.922634 2.506752 0.000000 11 H 2.148745 4.280896 4.575356 4.302916 2.477154 12 H 1.101567 2.481835 4.214895 4.937618 4.302910 13 H 2.099747 1.797899 2.239150 4.214844 4.575286 14 H 3.317254 2.289193 1.797906 2.481868 4.280877 15 C 2.418198 2.742349 4.293812 3.786655 3.894111 16 C 3.102532 3.261678 3.922927 2.759884 3.433775 17 C 3.886266 4.615239 4.901049 3.072188 3.029332 18 O 3.822599 4.947056 5.697882 4.200171 3.372997 19 C 2.964101 4.010811 5.396001 4.547406 3.849453 20 H 2.437703 2.126215 4.372325 4.453325 4.738905 21 H 3.687464 3.292188 3.597708 2.492730 3.952628 22 O 3.461991 4.675445 6.319342 5.672486 4.641149 23 O 4.931456 5.660347 5.475640 3.198389 3.244221 11 12 13 14 15 11 H 0.000000 12 H 2.506759 0.000000 13 H 3.922580 2.590213 0.000000 14 H 4.898615 4.178799 2.891098 0.000000 15 C 3.434081 2.760194 3.922986 3.261146 0.000000 16 C 3.894153 3.786957 4.294080 2.742282 1.361403 17 C 3.849179 4.547365 5.396101 4.010985 2.307700 18 O 3.372893 4.199945 5.697830 4.947007 2.351874 19 C 3.029681 3.072097 4.900964 4.614870 1.492031 20 H 3.953036 2.493243 3.597666 3.291278 1.090554 21 H 4.738986 4.453838 4.372865 2.126424 2.223613 22 O 3.244855 3.198190 5.475483 5.659892 2.505819 23 O 4.640609 5.672351 6.319424 4.675852 3.511486 16 17 18 19 20 16 C 0.000000 17 C 1.492042 0.000000 18 O 2.351870 1.409518 0.000000 19 C 2.307688 2.276534 1.409524 0.000000 20 H 2.223615 3.375776 3.372392 2.261949 0.000000 21 H 1.090557 2.261959 3.372380 3.375753 2.758295 22 O 3.511471 3.406393 2.239532 1.218413 2.925666 23 O 2.505833 1.218414 2.239531 3.406397 4.562906 21 22 23 21 H 0.000000 22 O 4.562873 0.000000 23 O 2.925688 4.444913 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365028 0.8371190 0.6403209 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2648310832 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.663138309442E-01 A.U. after 12 cycles Convg = 0.8964D-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=1.03D-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=3.42D-06 Max=3.41D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.60D-07 Max=1.10D-05 LinEq1: Iter= 8 NonCon= 24 RMS=1.94D-07 Max=2.10D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.88D-08 Max=2.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.93D-09 Max=3.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001982758 0.000031535 0.001173142 2 6 -0.001984170 -0.000033640 0.001173233 3 6 -0.009905954 -0.002571284 0.007787009 4 6 0.000138863 -0.000735034 -0.000373827 5 6 0.000143081 0.000735171 -0.000376936 6 6 -0.009897586 0.002566350 0.007780820 7 1 0.000553865 -0.000057769 0.000174903 8 1 -0.000423356 0.000054735 -0.000705577 9 1 -0.001295354 -0.000304714 0.000916497 10 1 0.000454693 0.000093630 -0.000282515 11 1 0.000455195 -0.000093432 -0.000282999 12 1 -0.001294714 0.000304192 0.000915975 13 1 -0.000423039 -0.000054433 -0.000704622 14 1 0.000554600 0.000057626 0.000175167 15 6 0.008670578 -0.000572998 -0.009360774 16 6 0.008671780 0.000575202 -0.009362954 17 6 0.003538118 0.000225583 -0.002192088 18 8 0.000829509 0.000000874 0.003302543 19 6 0.003536847 -0.000223927 -0.002187310 20 1 0.000115674 0.000074187 0.000110480 21 1 0.000115266 -0.000074138 0.000110847 22 8 -0.000284969 0.000478846 0.001105641 23 8 -0.000286169 -0.000476562 0.001103343 ------------------------------------------------------------------- Cartesian Forces: Max 0.009905954 RMS 0.003243955 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.81130 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.492091 0.761502 -0.519765 2 6 0 -2.492021 -0.761405 -0.520102 3 6 0 -1.493262 -1.390862 0.381099 4 6 0 -0.930508 -0.720487 1.412648 5 6 0 -0.930543 0.719893 1.412930 6 6 0 -1.493317 1.390641 0.381637 7 1 0 -2.376709 1.143982 -1.568797 8 1 0 -3.502189 -1.119184 -0.168031 9 1 0 -1.340559 -2.474033 0.251124 10 1 0 -0.351952 -1.237780 2.193696 11 1 0 -0.352009 1.236904 2.194182 12 1 0 -1.340620 2.473859 0.252048 13 1 0 -3.502263 1.119035 -0.167452 14 1 0 -2.376508 -1.143403 -1.569296 15 6 0 0.292616 0.679748 -1.142034 16 6 0 0.292760 -0.679755 -1.142053 17 6 0 1.410622 -1.137868 -0.265513 18 8 0 2.080256 0.000161 0.227851 19 6 0 1.410440 1.138066 -0.265568 20 1 0 -0.278337 1.381074 -1.751133 21 1 0 -0.277987 -1.381181 -1.751234 22 8 0 1.864571 2.223096 0.051723 23 8 0 1.864871 -2.222816 0.051897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522908 0.000000 3 C 2.538087 1.485227 0.000000 4 C 2.892931 2.485059 1.352844 0.000000 5 C 2.485050 2.892935 2.415908 1.440380 0.000000 6 C 1.485224 2.538079 2.781502 2.415905 1.352842 7 H 1.122529 2.177971 3.317831 3.802204 3.340950 8 H 2.163561 1.128007 2.100271 3.044839 3.534828 9 H 3.519799 2.203122 1.101577 2.142942 3.423313 10 H 3.992518 3.488772 2.147448 1.101070 2.185600 11 H 3.488762 3.992521 3.390410 2.185598 1.101070 12 H 2.203122 3.519783 3.869886 3.423306 2.142943 13 H 1.128007 2.163563 3.261376 3.534753 3.044777 14 H 2.177967 1.122530 2.155319 3.340922 3.802152 15 C 2.854558 3.196549 3.129971 3.159603 2.832944 16 C 3.196852 2.854557 2.452660 2.832762 3.159655 17 C 4.347807 3.929015 2.985742 2.910553 3.427754 18 O 4.695203 4.695224 3.837767 3.314781 3.314715 19 C 3.928889 4.347641 3.904502 3.427924 2.910743 20 H 2.607843 3.317537 3.702172 3.853750 3.297548 21 H 3.318112 2.608018 2.454349 3.297339 3.853865 22 O 4.630698 5.311697 4.944110 4.281269 3.453283 23 O 5.311880 4.630919 3.475281 3.452938 4.280921 6 7 8 9 10 6 C 0.000000 7 H 2.155323 0.000000 8 H 3.261430 2.889770 0.000000 9 H 3.869893 4.180400 2.585333 0.000000 10 H 3.390408 4.891706 3.939012 2.505844 0.000000 11 H 2.147449 4.274114 4.588555 4.303924 2.474684 12 H 1.101576 2.481438 4.214120 4.947892 4.303919 13 H 2.100270 1.797571 2.238219 4.214060 4.588470 14 H 3.317762 2.287385 1.797578 2.481470 4.274090 15 C 2.452855 2.742798 4.311077 3.815034 3.901215 16 C 3.130214 3.261011 3.942519 2.797875 3.443003 17 C 3.904487 4.609692 4.913813 3.101813 3.027269 18 O 3.837643 4.939717 5.707306 4.221866 3.363433 19 C 2.985711 4.005115 5.407275 4.569707 3.846901 20 H 2.454582 2.119581 4.376154 4.472046 4.735556 21 H 3.702588 3.288521 3.601479 2.516510 3.948228 22 O 3.475232 4.666801 6.326235 5.689960 4.634511 23 O 4.944008 5.652696 5.483767 3.221426 3.236032 11 12 13 14 15 11 H 0.000000 12 H 2.505851 0.000000 13 H 3.938947 2.585388 0.000000 14 H 4.891648 4.180304 2.889830 0.000000 15 C 3.443298 2.798170 3.942574 3.260469 0.000000 16 C 3.901253 3.815328 4.311345 2.742718 1.359504 17 C 3.846623 4.569657 5.407371 4.005276 2.306936 18 O 3.363317 4.221629 5.707246 4.939658 2.352462 19 C 3.027601 3.101709 4.913720 4.609315 1.492574 20 H 3.948635 2.517014 3.601445 3.287609 1.090342 21 H 4.735626 4.472545 4.376689 2.119772 2.223543 22 O 3.236655 3.221220 5.483603 5.652236 2.505598 23 O 4.633962 5.689814 6.326311 4.667193 3.510318 16 17 18 19 20 16 C 0.000000 17 C 1.492583 0.000000 18 O 2.352459 1.409585 0.000000 19 C 2.306926 2.275934 1.409589 0.000000 20 H 2.223544 3.377087 3.374353 2.262283 0.000000 21 H 1.090345 2.262292 3.374343 3.377069 2.762255 22 O 3.510304 3.406287 2.240308 1.218277 2.924268 23 O 2.505610 1.218278 2.240307 3.406290 4.564239 21 22 23 21 H 0.000000 22 O 4.564211 0.000000 23 O 2.924289 4.445912 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2331170 0.8331827 0.6383900 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8095485019 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.683355045173E-01 A.U. after 12 cycles Convg = 0.6997D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=5.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.24D-03 Max=9.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.68D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.72D-05 Max=1.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.20D-06 Max=3.41D-05 LinEq1: Iter= 7 NonCon= 64 RMS=7.32D-07 Max=8.12D-06 LinEq1: Iter= 8 NonCon= 22 RMS=1.54D-07 Max=1.31D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.52D-08 Max=2.41D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=2.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002156969 0.000019629 0.001173918 2 6 -0.002157923 -0.000021430 0.001173904 3 6 -0.008895586 -0.002012079 0.006849794 4 6 0.000107489 -0.000519547 -0.000309745 5 6 0.000111400 0.000519709 -0.000312508 6 6 -0.008889149 0.002008071 0.006845088 7 1 0.000494226 -0.000062755 0.000181240 8 1 -0.000389983 0.000030491 -0.000642872 9 1 -0.001257232 -0.000253398 0.000892948 10 1 0.000355863 0.000065905 -0.000234228 11 1 0.000356400 -0.000065768 -0.000234699 12 1 -0.001256644 0.000252924 0.000892478 13 1 -0.000389797 -0.000030235 -0.000642101 14 1 0.000494806 0.000062636 0.000181484 15 6 0.007857396 -0.000401529 -0.008269380 16 6 0.007857507 0.000403165 -0.008270091 17 6 0.003459856 0.000183218 -0.002222012 18 8 0.000725759 0.000000746 0.002998925 19 6 0.003458992 -0.000181710 -0.002218620 20 1 0.000200140 0.000051400 -0.000019789 21 1 0.000199761 -0.000051385 -0.000019378 22 8 -0.000142786 0.000400900 0.001104110 23 8 -0.000143526 -0.000398959 0.001101537 ------------------------------------------------------------------- Cartesian Forces: Max 0.008895586 RMS 0.002915767 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.07010 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495628 0.761476 -0.517872 2 6 0 -2.495559 -0.761382 -0.518210 3 6 0 -1.506914 -1.393703 0.391540 4 6 0 -0.930402 -0.721284 1.412162 5 6 0 -0.930430 0.720691 1.412440 6 6 0 -1.506959 1.393476 0.392071 7 1 0 -2.367749 1.142965 -1.566027 8 1 0 -3.510224 -1.119050 -0.179404 9 1 0 -1.364005 -2.478956 0.267729 10 1 0 -0.345698 -1.236836 2.189829 11 1 0 -0.345744 1.235963 2.190306 12 1 0 -1.364055 2.478773 0.268646 13 1 0 -3.510294 1.118905 -0.178812 14 1 0 -2.367538 -1.142388 -1.566523 15 6 0 0.304780 0.678991 -1.154611 16 6 0 0.304923 -0.678996 -1.154630 17 6 0 1.416089 -1.137598 -0.269057 18 8 0 2.081123 0.000162 0.231289 19 6 0 1.415907 1.137797 -0.269108 20 1 0 -0.274631 1.382571 -1.752738 21 1 0 -0.274289 -1.382679 -1.752831 22 8 0 1.864512 2.223560 0.053055 23 8 0 1.864811 -2.223277 0.053226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522858 0.000000 3 C 2.539564 1.484888 0.000000 4 C 2.893708 2.485490 1.351363 0.000000 5 C 2.485481 2.893713 2.417691 1.441975 0.000000 6 C 1.484886 2.539558 2.787179 2.417688 1.351362 7 H 1.122727 2.177336 3.317799 3.796183 3.333987 8 H 2.163411 1.127945 2.101110 3.057251 3.545977 9 H 3.521099 2.201857 1.101601 2.141763 3.425797 10 H 3.993382 3.490191 2.146363 1.101108 2.185900 11 H 3.490182 3.993388 3.391020 2.185898 1.101108 12 H 2.201857 3.521086 3.877058 3.425792 2.141763 13 H 1.127946 2.163412 3.263745 3.545890 3.057181 14 H 2.177332 1.122727 2.153565 3.333955 3.796125 15 C 2.873069 3.212721 3.157353 3.174078 2.849076 16 C 3.213022 2.873068 2.486806 2.848902 3.174125 17 C 4.355448 3.937589 3.007645 2.916476 3.433194 18 O 4.699733 4.699757 3.852602 3.314246 3.314171 19 C 3.937462 4.355284 3.922732 3.433368 2.916656 20 H 2.616004 3.324622 3.718083 3.856531 3.299471 21 H 3.325188 2.616169 2.473421 3.299259 3.856635 22 O 4.634055 5.314738 4.956377 4.281451 3.452281 23 O 5.314916 4.634275 3.488722 3.451942 4.281096 6 7 8 9 10 6 C 0.000000 7 H 2.153570 0.000000 8 H 3.263808 2.888717 0.000000 9 H 3.877064 4.181922 2.579830 0.000000 10 H 3.391019 4.884527 3.954917 2.504851 0.000000 11 H 2.146364 4.266989 4.601690 4.305088 2.472800 12 H 1.101601 2.481494 4.213208 4.957729 4.305084 13 H 2.101106 1.797318 2.237955 4.213140 4.601592 14 H 3.317725 2.285353 1.797324 2.481526 4.266959 15 C 2.486989 2.743528 4.328768 3.844545 3.908810 16 C 3.157585 3.260669 3.962330 2.836950 3.452521 17 C 3.922708 4.604403 4.927164 3.133099 3.026526 18 O 3.852468 4.932424 5.717033 4.244556 3.354922 19 C 3.007603 3.999760 5.419241 4.593148 3.845583 20 H 2.473652 2.115045 4.382071 4.492261 4.733939 21 H 3.718484 3.285780 3.607831 2.544006 3.946003 22 O 3.488666 4.658449 6.333630 5.708157 4.628733 23 O 4.956264 5.645186 5.492216 3.246019 3.228698 11 12 13 14 15 11 H 0.000000 12 H 2.504858 0.000000 13 H 3.954845 2.579884 0.000000 14 H 4.884462 4.181822 2.888785 0.000000 15 C 3.452806 2.837232 3.962385 3.260119 0.000000 16 C 3.908841 3.844829 4.329035 2.743435 1.357987 17 C 3.845298 4.593089 5.419335 3.999910 2.306341 18 O 3.354793 4.244309 5.716966 4.932356 2.353067 19 C 3.026841 3.132983 4.927064 4.604019 1.493058 20 H 3.946409 2.544503 3.607807 3.284867 1.090182 21 H 4.733997 4.492747 4.382600 2.115217 2.223437 22 O 3.229307 3.245806 5.492045 5.644722 2.505377 23 O 4.628176 5.707999 6.333701 4.658829 3.509377 16 17 18 19 20 16 C 0.000000 17 C 1.493066 0.000000 18 O 2.353064 1.409650 0.000000 19 C 2.306333 2.275395 1.409653 0.000000 20 H 2.223437 3.378031 3.375943 2.262519 0.000000 21 H 1.090184 2.262527 3.375937 3.378017 2.765250 22 O 3.509366 3.406203 2.241023 1.218161 2.923026 23 O 2.505388 1.218161 2.241022 3.406205 4.565179 21 22 23 21 H 0.000000 22 O 4.565157 0.000000 23 O 2.923046 4.446837 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298390 0.8290731 0.6363847 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3425948048 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.701573194485E-01 A.U. after 12 cycles Convg = 0.5568D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.71D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=5.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.03D-03 Max=8.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.08D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.96D-05 Max=1.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.18D-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 -0.002247872 0.000011073 0.001150330 2 6 -0.002248442 -0.000012564 0.001150238 3 6 -0.007962244 -0.001551814 0.006008940 4 6 0.000029775 -0.000371874 -0.000267232 5 6 0.000033301 0.000372036 -0.000269658 6 6 -0.007957320 0.001548553 0.006005397 7 1 0.000426124 -0.000061770 0.000183775 8 1 -0.000353824 0.000014499 -0.000568808 9 1 -0.001181482 -0.000198771 0.000840911 10 1 0.000273105 0.000044932 -0.000193564 11 1 0.000273643 -0.000044839 -0.000194014 12 1 -0.001180967 0.000198360 0.000840499 13 1 -0.000353736 -0.000014285 -0.000568200 14 1 0.000426571 0.000061675 0.000183994 15 6 0.007115045 -0.000288955 -0.007282164 16 6 0.007114499 0.000290200 -0.007281851 17 6 0.003293129 0.000139154 -0.002133596 18 8 0.000669588 0.000000637 0.002621057 19 6 0.003292645 -0.000137820 -0.002131416 20 1 0.000252022 0.000032889 -0.000108951 21 1 0.000251665 -0.000032894 -0.000108505 22 8 0.000017538 0.000319555 0.001062764 23 8 0.000017237 -0.000317977 0.001060054 ------------------------------------------------------------------- Cartesian Forces: Max 0.007962244 RMS 0.002612486 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.32892 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499674 0.761436 -0.515812 2 6 0 -2.499605 -0.761343 -0.516150 3 6 0 -1.520525 -1.396126 0.401718 4 6 0 -0.930444 -0.721918 1.411717 5 6 0 -0.930466 0.721325 1.411991 6 6 0 -1.520563 1.395894 0.402243 7 1 0 -2.359229 1.141910 -1.562943 8 1 0 -3.518405 -1.119157 -0.190462 9 1 0 -1.388236 -2.483530 0.284896 10 1 0 -0.340379 -1.236133 2.186259 11 1 0 -0.340414 1.235261 2.186726 12 1 0 -1.388275 2.483339 0.285805 13 1 0 -3.518472 1.119015 -0.189858 14 1 0 -2.359009 -1.141336 -1.563436 15 6 0 0.317038 0.678370 -1.166962 16 6 0 0.317180 -0.678373 -1.166980 17 6 0 1.421823 -1.137366 -0.272776 18 8 0 2.082046 0.000163 0.234586 19 6 0 1.421641 1.137568 -0.272823 20 1 0 -0.269445 1.383648 -1.755911 21 1 0 -0.269111 -1.383758 -1.755995 22 8 0 1.864669 2.223972 0.054464 23 8 0 1.864968 -2.223688 0.054631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522779 0.000000 3 C 2.540800 1.484597 0.000000 4 C 2.894510 2.486060 1.350130 0.000000 5 C 2.486051 2.894517 2.419177 1.443243 0.000000 6 C 1.484595 2.540796 2.792019 2.419174 1.350129 7 H 1.122928 2.176661 3.317369 3.789971 3.326934 8 H 2.163399 1.127855 2.102121 3.069580 3.557057 9 H 3.522248 2.200624 1.101634 2.140695 3.427972 10 H 3.994248 3.491517 2.145444 1.101139 2.186168 11 H 3.491508 3.994255 3.391624 2.186167 1.101139 12 H 2.200624 3.522236 3.883449 3.427968 2.140696 13 H 1.127856 2.163401 3.266142 3.556961 3.069504 14 H 2.176658 1.122929 2.151697 3.326897 3.789908 15 C 2.892190 3.229522 3.184483 3.188512 2.865155 16 C 3.229819 2.892187 2.520544 2.864985 3.188553 17 C 4.363789 3.946926 3.029738 2.922888 3.438959 18 O 4.704762 4.704787 3.867308 3.313930 3.313848 19 C 3.946799 4.363627 3.940932 3.439137 2.923057 20 H 2.626578 3.333408 3.734663 3.860595 3.303214 21 H 3.333964 2.626732 2.494377 3.302998 3.860687 22 O 4.638072 5.318326 4.968423 4.281712 3.451610 23 O 5.318502 4.638290 3.502412 3.451278 4.281352 6 7 8 9 10 6 C 0.000000 7 H 2.151703 0.000000 8 H 3.266214 2.887874 0.000000 9 H 3.883454 4.183438 2.573927 0.000000 10 H 3.391623 4.877228 3.970181 2.503834 0.000000 11 H 2.145445 4.259618 4.614535 4.306309 2.471393 12 H 1.101633 2.481945 4.212157 4.966869 4.306307 13 H 2.102115 1.797144 2.238172 4.212082 4.614426 14 H 3.317291 2.283245 1.797150 2.481979 4.259585 15 C 2.520719 2.744827 4.346870 3.874721 3.916836 16 C 3.184704 3.260887 3.982410 2.876627 3.462324 17 C 3.940900 4.599564 4.940948 3.165373 3.026873 18 O 3.867164 4.925405 5.727005 4.267800 3.347475 19 C 3.029688 3.994922 5.431725 4.617229 3.845289 20 H 2.494609 2.112551 4.389807 4.513497 4.733813 21 H 3.735049 3.284031 3.616465 2.574330 3.945660 22 O 3.502350 4.650610 6.341450 5.726697 4.623755 23 O 4.968301 5.638052 5.500978 3.271677 3.222212 11 12 13 14 15 11 H 0.000000 12 H 2.503840 0.000000 13 H 3.970104 2.573980 0.000000 14 H 4.877156 4.183334 2.887949 0.000000 15 C 3.462600 2.876898 3.982466 3.260330 0.000000 16 C 3.916857 3.874995 4.347137 2.744723 1.356743 17 C 3.844995 4.617160 5.431818 3.995061 2.305866 18 O 3.347331 4.267542 5.726935 4.925329 2.353626 19 C 3.027171 3.165248 4.940844 4.599173 1.493483 20 H 3.946067 2.574821 3.616452 3.283118 1.090065 21 H 4.733856 4.513969 4.390331 2.112705 2.223264 22 O 3.222806 3.271458 5.500802 5.637584 2.505180 23 O 4.623187 5.726529 6.341519 4.650979 3.508606 16 17 18 19 20 16 C 0.000000 17 C 1.493490 0.000000 18 O 2.353624 1.409709 0.000000 19 C 2.305859 2.274933 1.409712 0.000000 20 H 2.223263 3.378697 3.377221 2.262714 0.000000 21 H 1.090066 2.262721 3.377216 3.378686 2.767406 22 O 3.508597 3.406140 2.241657 1.218058 2.921993 23 O 2.505190 1.218059 2.241655 3.406142 4.565814 21 22 23 21 H 0.000000 22 O 4.565796 0.000000 23 O 2.922010 4.447660 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2266814 0.8247944 0.6343012 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8658367935 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.717939757636E-01 A.U. after 12 cycles Convg = 0.4668D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.67D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=5.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.85D-03 Max=7.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.06D-03 Max=1.05D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.22D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.33D-05 Max=1.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.06D-06 Max=5.71D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.12D-06 Max=1.33D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.67D-07 Max=1.31D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.11D-08 Max=1.65D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.68D-09 Max=2.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002278004 0.000006888 0.001117200 2 6 -0.002278282 -0.000008084 0.001117060 3 6 -0.007125971 -0.001192465 0.005273251 4 6 -0.000083453 -0.000270895 -0.000232031 5 6 -0.000080358 0.000271040 -0.000234144 6 6 -0.007122219 0.001189799 0.005270603 7 1 0.000357765 -0.000057202 0.000183187 8 1 -0.000319380 0.000005293 -0.000492969 9 1 -0.001085310 -0.000148467 0.000773405 10 1 0.000206162 0.000030354 -0.000160683 11 1 0.000206674 -0.000030292 -0.000161104 12 1 -0.001084875 0.000148121 0.000773059 13 1 -0.000319358 -0.000005114 -0.000492497 14 1 0.000358107 0.000057127 0.000183376 15 6 0.006454906 -0.000212419 -0.006420435 16 6 0.006453985 0.000213393 -0.006419449 17 6 0.003077025 0.000099627 -0.001974582 18 8 0.000657754 0.000000545 0.002219278 19 6 0.003076850 -0.000098470 -0.001973376 20 1 0.000282702 0.000018826 -0.000169037 21 1 0.000282367 -0.000018841 -0.000168572 22 8 0.000181416 0.000241784 0.000995589 23 8 0.000181500 -0.000240549 0.000992872 ------------------------------------------------------------------- Cartesian Forces: Max 0.007125971 RMS 0.002341037 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.58774 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.504197 0.761387 -0.513583 2 6 0 -2.504129 -0.761297 -0.513921 3 6 0 -1.534109 -1.398191 0.411656 4 6 0 -0.930732 -0.722428 1.411315 5 6 0 -0.930749 0.721835 1.411585 6 6 0 -1.534140 1.397954 0.412177 7 1 0 -2.351307 1.140869 -1.559543 8 1 0 -3.526702 -1.119421 -0.201031 9 1 0 -1.412817 -2.487688 0.302306 10 1 0 -0.335928 -1.235607 2.182948 11 1 0 -0.335950 1.234737 2.183406 12 1 0 -1.412848 2.487489 0.303208 13 1 0 -3.526767 1.119282 -0.200418 14 1 0 -2.351080 -1.140296 -1.560034 15 6 0 0.329429 0.677850 -1.179122 16 6 0 0.329569 -0.677850 -1.179137 17 6 0 1.427750 -1.137175 -0.276563 18 8 0 2.083084 0.000164 0.237659 19 6 0 1.427568 1.137379 -0.276609 20 1 0 -0.262951 1.384367 -1.760483 21 1 0 -0.262625 -1.384478 -1.760557 22 8 0 1.865086 2.224323 0.055921 23 8 0 1.865385 -2.224036 0.056084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522684 0.000000 3 C 2.541833 1.484340 0.000000 4 C 2.895295 2.486689 1.349088 0.000000 5 C 2.486680 2.895303 2.420416 1.444263 0.000000 6 C 1.484338 2.541830 2.796146 2.420413 1.349087 7 H 1.123127 2.175986 3.316665 3.783637 3.319816 8 H 2.163480 1.127745 2.103218 3.081610 3.567874 9 H 3.523248 2.199458 1.101668 2.139731 3.429858 10 H 3.995079 3.492731 2.144655 1.101164 2.186411 11 H 3.492722 3.995087 3.392196 2.186410 1.101164 12 H 2.199458 3.523237 3.889084 3.429855 2.139732 13 H 1.127746 2.163481 3.268485 3.567769 3.081530 14 H 2.175983 1.123128 2.149770 3.319776 3.783569 15 C 2.911933 3.246950 3.211431 3.202990 2.881275 16 C 3.247244 2.911927 2.553979 2.881109 3.203024 17 C 4.372748 3.956930 3.051947 2.929742 3.445037 18 O 4.710305 4.710330 3.881978 3.314015 3.313925 19 C 3.956804 4.372588 3.959085 3.445221 2.929903 20 H 2.639327 3.343751 3.751888 3.865853 3.308613 21 H 3.344298 2.639469 2.517015 3.308390 3.865932 22 O 4.642752 5.322469 4.980329 4.282176 3.451374 23 O 5.322642 4.642969 3.516391 3.451050 4.281811 6 7 8 9 10 6 C 0.000000 7 H 2.149776 0.000000 8 H 3.268563 2.887217 0.000000 9 H 3.889088 4.184934 2.567881 0.000000 10 H 3.392195 4.869870 3.984708 2.502840 0.000000 11 H 2.144656 4.252076 4.626932 4.307508 2.470344 12 H 1.101667 2.482727 4.210990 4.975177 4.307508 13 H 2.103211 1.797052 2.238703 4.210908 4.626813 14 H 3.316583 2.281165 1.797056 2.482763 4.252039 15 C 2.554148 2.746899 4.365385 3.905212 3.925243 16 C 3.211644 3.261832 4.002812 2.916521 3.472405 17 C 3.959045 4.595302 4.955060 3.198093 3.028109 18 O 3.881827 4.918838 5.737213 4.291259 3.341092 19 C 3.051890 3.990718 5.444598 4.641556 3.845829 20 H 2.517252 2.112085 4.399196 4.535428 4.735002 21 H 3.752260 3.283349 3.627200 2.606802 3.946994 22 O 3.516324 4.643443 6.349647 5.745293 4.619504 23 O 4.980199 5.631459 5.510071 3.297991 3.216569 11 12 13 14 15 11 H 0.000000 12 H 2.502846 0.000000 13 H 3.984628 2.567934 0.000000 14 H 4.869792 4.184826 2.887298 0.000000 15 C 3.472672 2.916783 4.002871 3.261269 0.000000 16 C 3.925252 3.905475 4.365651 2.746783 1.355700 17 C 3.845525 4.641478 5.444690 3.990848 2.305480 18 O 3.340933 4.290993 5.737139 4.918755 2.354109 19 C 3.028391 3.197959 4.954954 4.594906 1.493856 20 H 3.947402 2.607290 3.627199 3.282437 1.089982 21 H 4.735030 4.535887 4.399713 2.112222 2.223014 22 O 3.217147 3.297765 5.509891 5.630988 2.505025 23 O 4.618927 5.745115 6.349715 4.643803 3.507968 16 17 18 19 20 16 C 0.000000 17 C 1.493861 0.000000 18 O 2.354109 1.409761 0.000000 19 C 2.305475 2.274555 1.409763 0.000000 20 H 2.223013 3.379152 3.378235 2.262905 0.000000 21 H 1.089984 2.262910 3.378231 3.379144 2.768846 22 O 3.507961 3.406094 2.242194 1.217967 2.921196 23 O 2.505034 1.217968 2.242192 3.406095 4.566214 21 22 23 21 H 0.000000 22 O 4.566201 0.000000 23 O 2.921210 4.448359 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236452 0.8203473 0.6321339 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3798838728 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.732639519975E-01 A.U. after 12 cycles Convg = 0.4278D-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=2.39D-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 -0.002266393 0.000006189 0.001082742 2 6 -0.002266473 -0.000007122 0.001082585 3 6 -0.006387121 -0.000919991 0.004637610 4 6 -0.000219772 -0.000201318 -0.000195048 5 6 -0.000217123 0.000201434 -0.000196861 6 6 -0.006384265 0.000917804 0.004635653 7 1 0.000294332 -0.000051211 0.000180205 8 1 -0.000288539 0.000000523 -0.000421367 9 1 -0.000981892 -0.000106174 0.000700205 10 1 0.000152345 0.000020887 -0.000134107 11 1 0.000152809 -0.000020845 -0.000134489 12 1 -0.000981533 0.000105887 0.000699925 13 1 -0.000288560 -0.000000370 -0.000421006 14 1 0.000294590 0.000051153 0.000180367 15 6 0.005874833 -0.000158538 -0.005681291 16 6 0.005873726 0.000159311 -0.005679903 17 6 0.002843403 0.000067603 -0.001786357 18 8 0.000678546 0.000000469 0.001830496 19 6 0.002843464 -0.000066611 -0.001785861 20 1 0.000300438 0.000008811 -0.000209748 21 1 0.000300122 -0.000008828 -0.000209280 22 8 0.000336329 0.000171479 0.000914070 23 8 0.000336735 -0.000170541 0.000911461 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387121 RMS 0.002102734 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 2.84657 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.509168 0.761337 -0.511179 2 6 0 -2.509100 -0.761249 -0.511517 3 6 0 -1.547662 -1.399960 0.421367 4 6 0 -0.931362 -0.722842 1.410974 5 6 0 -0.931373 0.722249 1.411240 6 6 0 -1.547688 1.399719 0.421884 7 1 0 -2.344079 1.139869 -1.555837 8 1 0 -3.535100 -1.119781 -0.211000 9 1 0 -1.437407 -2.491405 0.319710 10 1 0 -0.332301 -1.235205 2.179881 11 1 0 -0.332312 1.234336 2.180330 12 1 0 -1.437429 2.491198 0.320606 13 1 0 -3.535165 1.119645 -0.210379 14 1 0 -2.343846 -1.139298 -1.556325 15 6 0 0.341974 0.677408 -1.191121 16 6 0 0.342112 -0.677407 -1.191133 17 6 0 1.433817 -1.137024 -0.280348 18 8 0 2.084290 0.000164 0.240450 19 6 0 1.433635 1.137230 -0.280393 20 1 0 -0.255249 1.384786 -1.766348 21 1 0 -0.254932 -1.384899 -1.766409 22 8 0 1.865794 2.224603 0.057397 23 8 0 1.866095 -2.224316 0.057556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522586 0.000000 3 C 2.542703 1.484111 0.000000 4 C 2.896020 2.487309 1.348198 0.000000 5 C 2.487300 2.896029 2.421453 1.445092 0.000000 6 C 1.484110 2.542701 2.799679 2.421450 1.348197 7 H 1.123322 2.175336 3.315772 3.777226 3.312657 8 H 2.163619 1.127622 2.104352 3.093188 3.578286 9 H 3.524114 2.198387 1.101700 2.138867 3.431484 10 H 3.995839 3.493810 2.143973 1.101184 2.186624 11 H 3.493802 3.995848 3.392719 2.186622 1.101184 12 H 2.198388 3.524105 3.894023 3.431482 2.138868 13 H 1.127623 2.163620 3.270730 3.578175 3.093106 14 H 2.175333 1.123323 2.147817 3.312614 3.777152 15 C 2.932299 3.264999 3.238256 3.217605 2.897535 16 C 3.265290 2.932288 2.587177 2.897371 3.217631 17 C 4.382258 3.967523 3.074209 2.937037 3.451448 18 O 4.716374 4.716401 3.896685 3.314667 3.314571 19 C 3.967398 4.382099 3.977176 3.451637 2.937191 20 H 2.654108 3.355579 3.769780 3.872286 3.315594 21 H 3.356115 2.654235 2.541209 3.315364 3.872351 22 O 4.648088 5.327164 4.992156 4.282953 3.451681 23 O 5.327336 4.648305 3.530674 3.451365 4.282585 6 7 8 9 10 6 C 0.000000 7 H 2.147823 0.000000 8 H 3.270814 2.886717 0.000000 9 H 3.894027 4.186393 2.561898 0.000000 10 H 3.392719 4.862491 3.998444 2.501906 0.000000 11 H 2.143974 4.244417 4.638769 4.308630 2.469541 12 H 1.101700 2.483776 4.209750 4.982604 4.308630 13 H 2.104343 1.797040 2.239426 4.209663 4.638642 14 H 3.315687 2.279167 1.797044 2.483814 4.244378 15 C 2.587343 2.749868 4.384316 3.935757 3.934004 16 C 3.238459 3.263606 4.023571 2.956336 3.482773 17 C 3.977130 4.591690 4.969431 3.230843 3.030105 18 O 3.896528 4.912843 5.747663 4.314690 3.335782 19 C 3.074147 3.987215 5.457768 4.665833 3.847067 20 H 2.541452 2.113648 4.410145 4.557850 4.737406 21 H 3.770138 3.283798 3.639929 2.640927 3.949886 22 O 3.530601 4.637047 6.358191 5.763739 4.615932 23 O 4.992021 5.625508 5.519513 3.324633 3.211782 11 12 13 14 15 11 H 0.000000 12 H 2.501912 0.000000 13 H 3.998364 2.561952 0.000000 14 H 4.862406 4.186283 2.886803 0.000000 15 C 3.483033 2.956592 4.023635 3.263039 0.000000 16 C 3.934002 3.936011 4.384580 2.749741 1.354815 17 C 3.846751 4.665747 5.457859 3.987337 2.305166 18 O 3.335607 4.314416 5.747587 4.912755 2.354511 19 C 3.030372 3.230702 4.969324 4.591289 1.494183 20 H 3.950296 2.641415 3.639943 3.282887 1.089929 21 H 4.737418 4.558296 4.410657 2.113768 2.222692 22 O 3.212342 3.324400 5.519329 5.625033 2.504923 23 O 4.615347 5.763553 6.358260 4.637400 3.507440 16 17 18 19 20 16 C 0.000000 17 C 1.494188 0.000000 18 O 2.354510 1.409802 0.000000 19 C 2.305163 2.274254 1.409805 0.000000 20 H 2.222690 3.379448 3.379033 2.263112 0.000000 21 H 1.089931 2.263116 3.379030 3.379443 2.769685 22 O 3.507435 3.406055 2.242627 1.217886 2.920645 23 O 2.504930 1.217886 2.242626 3.406056 4.566437 21 22 23 21 H 0.000000 22 O 4.566427 0.000000 23 O 2.920655 4.448919 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2207234 0.8157330 0.6298788 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8847241185 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.745869040441E-01 A.U. after 12 cycles Convg = 0.4189D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.61D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=4.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.53D-03 Max=6.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=2.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.46D-06 Max=6.94D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.09D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.49D-07 Max=1.26D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.17D-09 Max=1.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002227001 0.000007474 0.001049642 2 6 -0.002226959 -0.000008181 0.001049489 3 6 -0.005738887 -0.000715617 0.004092067 4 6 -0.000367023 -0.000152655 -0.000150803 5 6 -0.000364810 0.000152737 -0.000152330 6 6 -0.005736719 0.000713813 0.004090650 7 1 0.000238364 -0.000045206 0.000175470 8 1 -0.000261702 -0.000001791 -0.000357104 9 1 -0.000880016 -0.000072728 0.000627743 10 1 0.000108512 0.000015017 -0.000111889 11 1 0.000108917 -0.000014989 -0.000112226 12 1 -0.000879726 0.000072492 0.000627523 13 1 -0.000261746 0.000001924 -0.000356832 14 1 0.000238556 0.000045160 0.000175606 15 6 0.005368083 -0.000119508 -0.005052760 16 6 0.005366894 0.000120128 -0.005051165 17 6 0.002614709 0.000043512 -0.001598241 18 8 0.000717898 0.000000403 0.001477691 19 6 0.002614923 -0.000042671 -0.001598232 20 1 0.000310366 0.000002137 -0.000237445 21 1 0.000310066 -0.000002153 -0.000236988 22 8 0.000473326 0.000110737 0.000826275 23 8 0.000473976 -0.000110036 0.000823859 ------------------------------------------------------------------- Cartesian Forces: Max 0.005738887 RMS 0.001896271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.10539 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514553 0.761290 -0.508597 2 6 0 -2.514485 -0.761203 -0.508935 3 6 0 -1.561171 -1.401483 0.430857 4 6 0 -0.932418 -0.723181 1.410729 5 6 0 -0.932424 0.722588 1.410992 6 6 0 -1.561192 1.401238 0.431371 7 1 0 -2.337592 1.138919 -1.551840 8 1 0 -3.543586 -1.120199 -0.220307 9 1 0 -1.461743 -2.494687 0.336917 10 1 0 -0.329487 -1.234881 2.177071 11 1 0 -0.329486 1.234013 2.177511 12 1 0 -1.461758 2.494473 0.337808 13 1 0 -3.543651 1.120066 -0.219679 14 1 0 -2.337354 -1.138349 -1.552326 15 6 0 0.354682 0.677029 -1.202982 16 6 0 0.354817 -0.677027 -1.202990 17 6 0 1.439989 -1.136907 -0.284090 18 8 0 2.085705 0.000165 0.242929 19 6 0 1.439807 1.137114 -0.284136 20 1 0 -0.246408 1.384960 -1.773427 21 1 0 -0.246100 -1.385074 -1.773475 22 8 0 1.866811 2.224811 0.058867 23 8 0 1.867113 -2.224522 0.059021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522493 0.000000 3 C 2.543442 1.483905 0.000000 4 C 2.896657 2.487869 1.347432 0.000000 5 C 2.487861 2.896666 2.422327 1.445769 0.000000 6 C 1.483904 2.543441 2.802721 2.422324 1.347432 7 H 1.123511 2.174720 3.314750 3.770776 3.305481 8 H 2.163797 1.127490 2.105494 3.104208 3.588199 9 H 3.524867 2.197430 1.101728 2.138104 3.432881 10 H 3.996502 3.494741 2.143377 1.101200 2.186801 11 H 3.494734 3.996511 3.393183 2.186799 1.101200 12 H 2.197431 3.524859 3.898335 3.432879 2.138105 13 H 1.127491 2.163799 3.272863 3.588082 3.104124 14 H 2.174718 1.123512 2.145860 3.305436 3.770699 15 C 2.953267 3.283646 3.264987 3.232445 2.914032 16 C 3.283934 2.953251 2.620173 2.913869 3.232462 17 C 4.392261 3.978640 3.096468 2.944808 3.458232 18 O 4.722973 4.723000 3.911476 3.316029 3.315926 19 C 3.978517 4.392103 3.995193 3.458427 2.944957 20 H 2.670813 3.368846 3.788368 3.879912 3.324135 21 H 3.369373 2.670926 2.566859 3.323897 3.879963 22 O 4.654059 5.332395 5.003944 4.284142 3.452627 23 O 5.332566 4.654275 3.545249 3.452319 4.283771 6 7 8 9 10 6 C 0.000000 7 H 2.145865 0.000000 8 H 3.272952 2.886350 0.000000 9 H 3.898338 4.187793 2.556127 0.000000 10 H 3.393183 4.855121 4.011360 2.501056 0.000000 11 H 2.143378 4.236697 4.649977 4.309640 2.468895 12 H 1.101728 2.485032 4.208486 4.989160 4.309641 13 H 2.105485 1.797105 2.240265 4.208394 4.649843 14 H 3.314662 2.277268 1.797108 2.485072 4.236655 15 C 2.620337 2.753795 4.403655 3.966166 3.943126 16 C 3.265182 3.266256 4.044702 2.995846 3.493463 17 C 3.995141 4.588758 4.984011 3.263322 3.032813 18 O 3.911314 4.907496 5.758361 4.337915 3.331575 19 C 3.096403 3.984448 5.471174 4.689849 3.848935 20 H 2.567110 2.117236 4.422599 4.580638 4.740981 21 H 3.788713 3.285423 3.654573 2.676338 3.954279 22 O 3.545171 4.631473 6.367058 5.781889 4.613023 23 O 5.003804 5.620246 5.529305 3.351343 3.207892 11 12 13 14 15 11 H 0.000000 12 H 2.501061 0.000000 13 H 4.011280 2.556182 0.000000 14 H 4.855030 4.187681 2.886440 0.000000 15 C 3.493717 2.996096 4.044771 3.265685 0.000000 16 C 3.943112 3.966411 4.403918 2.753659 1.354056 17 C 3.848608 4.689756 5.471265 3.984563 2.304911 18 O 3.331387 4.337634 5.758284 4.907403 2.354834 19 C 3.033067 3.263176 4.983904 4.588353 1.494474 20 H 3.954693 2.676828 3.654601 3.284513 1.089900 21 H 4.740977 4.581072 4.423104 2.117338 2.222312 22 O 3.208435 3.351104 5.529118 5.619768 2.504880 23 O 4.612430 5.781697 6.367127 4.631819 3.507007 16 17 18 19 20 16 C 0.000000 17 C 1.494478 0.000000 18 O 2.354834 1.409833 0.000000 19 C 2.304909 2.274021 1.409835 0.000000 20 H 2.222309 3.379626 3.379659 2.263347 0.000000 21 H 1.089902 2.263350 3.379658 3.379623 2.770033 22 O 3.507003 3.406015 2.242954 1.217812 2.920333 23 O 2.504886 1.217813 2.242953 3.406016 4.566530 21 22 23 21 H 0.000000 22 O 4.566524 0.000000 23 O 2.920340 4.449333 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2179041 0.8109551 0.6275341 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3801668427 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.757820886566E-01 A.U. after 12 cycles Convg = 0.4010D-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=9.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=2.07D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.27D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.50D-06 Max=7.16D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.07D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.42D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-08 Max=1.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=1.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002169221 0.000009401 0.001017489 2 6 -0.002169120 -0.000009924 0.001017355 3 6 -0.005172442 -0.000561679 0.003625774 4 6 -0.000515056 -0.000117911 -0.000096600 5 6 -0.000513250 0.000117959 -0.000097856 6 6 -0.005170801 0.000560186 0.003624777 7 1 0.000190556 -0.000039824 0.000169477 8 1 -0.000238583 -0.000002898 -0.000301293 9 1 -0.000784767 -0.000047394 0.000559748 10 1 0.000072058 0.000011437 -0.000092364 11 1 0.000072398 -0.000011417 -0.000092652 12 1 -0.000784537 0.000047199 0.000559583 13 1 -0.000238637 0.000003017 -0.000301089 14 1 0.000190695 0.000039788 0.000169593 15 6 0.004926931 -0.000090630 -0.004520774 16 6 0.004925734 0.000091130 -0.004519115 17 6 0.002404095 0.000026380 -0.001427195 18 8 0.000763326 0.000000347 0.001171975 19 6 0.002404398 -0.000025674 -0.001427484 20 1 0.000315440 -0.000002000 -0.000255911 21 1 0.000315154 0.000001987 -0.000255475 22 8 0.000587404 0.000060525 0.000737099 23 8 0.000588226 -0.000060003 0.000734936 ------------------------------------------------------------------- Cartesian Forces: Max 0.005172442 RMS 0.001719029 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.36421 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520314 0.761249 -0.505841 2 6 0 -2.520245 -0.761163 -0.506179 3 6 0 -1.574611 -1.402801 0.440129 4 6 0 -0.933971 -0.723459 1.410628 5 6 0 -0.933973 0.722867 1.410887 6 6 0 -1.574628 1.402552 0.440641 7 1 0 -2.331859 1.138019 -1.547579 8 1 0 -3.552145 -1.120653 -0.228926 9 1 0 -1.485629 -2.497552 0.353786 10 1 0 -0.327498 -1.234606 2.174558 11 1 0 -0.327487 1.233739 2.174991 12 1 0 -1.485637 2.497332 0.354673 13 1 0 -3.552211 1.120523 -0.228292 14 1 0 -2.331617 -1.137449 -1.548061 15 6 0 0.367550 0.676703 -1.214720 16 6 0 0.367681 -0.676700 -1.214723 17 6 0 1.446247 -1.136817 -0.287775 18 8 0 2.087352 0.000166 0.245085 19 6 0 1.446066 1.137026 -0.287822 20 1 0 -0.236483 1.384940 -1.781646 21 1 0 -0.236185 -1.385055 -1.781682 22 8 0 1.868137 2.224947 0.060303 23 8 0 1.868440 -2.224657 0.060454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522411 0.000000 3 C 2.544076 1.483719 0.000000 4 C 2.897187 2.488340 1.346771 0.000000 5 C 2.488332 2.897197 2.423067 1.446326 0.000000 6 C 1.483718 2.544076 2.805353 2.423064 1.346770 7 H 1.123694 2.174141 3.313634 3.764330 3.298327 8 H 2.164003 1.127351 2.106629 3.114600 3.597552 9 H 3.525523 2.196593 1.101750 2.137439 3.434077 10 H 3.997051 3.495517 2.142854 1.101213 2.186939 11 H 3.495510 3.997060 3.393583 2.186938 1.101212 12 H 2.196594 3.525517 3.902084 3.434075 2.137440 13 H 1.127352 2.164004 3.274882 3.597431 3.114516 14 H 2.174140 1.123695 2.143915 3.298279 3.764248 15 C 2.974797 3.302855 3.291633 3.247593 2.930854 16 C 3.303139 2.974775 2.652971 2.930691 3.247602 17 C 4.402705 3.990223 3.118681 2.953112 3.465447 18 O 4.730087 4.730113 3.926364 3.318210 3.318102 19 C 3.990101 4.402547 4.013119 3.465648 2.953257 20 H 2.689340 3.383510 3.807672 3.888759 3.334232 21 H 3.384026 2.689438 2.593866 3.333984 3.888796 22 O 4.660626 5.338131 5.015709 4.285824 3.454293 23 O 5.338304 4.660842 3.560085 3.453994 4.285451 6 7 8 9 10 6 C 0.000000 7 H 2.143920 0.000000 8 H 3.274974 2.886094 0.000000 9 H 3.902086 4.189113 2.550665 0.000000 10 H 3.393583 4.847795 4.023440 2.500302 0.000000 11 H 2.142855 4.228971 4.660514 4.310523 2.468345 12 H 1.101750 2.486440 4.207239 4.994884 4.310525 13 H 2.106620 1.797242 2.241176 4.207142 4.660375 14 H 3.313544 2.275468 1.797245 2.486483 4.228927 15 C 2.653136 2.758699 4.423380 3.996296 3.952645 16 C 3.291820 3.269788 4.066193 3.034878 3.504534 17 C 4.013062 4.586509 4.998765 3.295315 3.036251 18 O 3.926198 4.902834 5.769302 4.360803 3.328518 19 C 3.118614 3.982425 5.484769 4.713455 3.851426 20 H 2.594128 2.122818 4.436501 4.603714 4.745720 21 H 3.808004 3.288245 3.671042 2.712745 3.960152 22 O 3.560003 4.626734 6.376217 5.799645 4.610791 23 O 5.015566 5.615681 5.539432 3.377913 3.204962 11 12 13 14 15 11 H 0.000000 12 H 2.500307 0.000000 13 H 4.023360 2.550721 0.000000 14 H 4.847699 4.188999 2.886188 0.000000 15 C 3.504783 3.035126 4.066269 3.269215 0.000000 16 C 3.952618 3.996532 4.423642 2.758553 1.353402 17 C 3.851089 4.713356 5.484861 3.982534 2.304706 18 O 3.328316 4.360516 5.769225 4.902737 2.355090 19 C 3.036493 3.295165 4.998658 4.586102 1.494735 20 H 3.960570 2.713238 3.671086 3.287338 1.089890 21 H 4.745700 4.604136 4.436999 2.122904 2.221888 22 O 3.205490 3.377669 5.539243 5.615200 2.504896 23 O 4.610192 5.799447 6.376289 4.627075 3.506655 16 17 18 19 20 16 C 0.000000 17 C 1.494739 0.000000 18 O 2.355091 1.409853 0.000000 19 C 2.304704 2.273843 1.409854 0.000000 20 H 2.221885 3.379717 3.380155 2.263613 0.000000 21 H 1.089891 2.263616 3.380154 3.379715 2.769994 22 O 3.506652 3.405966 2.243179 1.217746 2.920242 23 O 2.504900 1.217747 2.243178 3.405967 4.566533 21 22 23 21 H 0.000000 22 O 4.566529 0.000000 23 O 2.920247 4.449604 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151720 0.8060209 0.6251019 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8661026113 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.768673802916E-01 A.U. after 12 cycles Convg = 0.3360D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=4.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.27D-03 Max=5.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.96D-04 Max=9.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-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 -0.002099105 0.000011137 0.000984950 2 6 -0.002098985 -0.000011508 0.000984840 3 6 -0.004678652 -0.000444070 0.003228245 4 6 -0.000656549 -0.000092427 -0.000031977 5 6 -0.000655115 0.000092440 -0.000032977 6 6 -0.004677412 0.000442824 0.003227574 7 1 0.000150556 -0.000035205 0.000162616 8 1 -0.000218654 -0.000003451 -0.000253840 9 1 -0.000698531 -0.000028812 0.000498002 10 1 0.000041142 0.000009193 -0.000074418 11 1 0.000041420 -0.000009181 -0.000074655 12 1 -0.000698351 0.000028648 0.000497883 13 1 -0.000218711 0.000003560 -0.000253693 14 1 0.000150653 0.000035176 0.000162713 15 6 0.004543775 -0.000068901 -0.004071722 16 6 0.004542613 0.000069306 -0.004070094 17 6 0.002217194 0.000014693 -0.001280368 18 8 0.000805745 0.000000298 0.000915846 19 6 0.002217540 -0.000014103 -0.001280825 20 1 0.000317345 -0.000004367 -0.000267415 21 1 0.000317072 0.000004357 -0.000267008 22 8 0.000677039 0.000020916 0.000649103 23 8 0.000677969 -0.000020524 0.000647221 ------------------------------------------------------------------- Cartesian Forces: Max 0.004678652 RMS 0.001567723 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.62303 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.526403 0.761214 -0.502923 2 6 0 -2.526334 -0.761129 -0.503262 3 6 0 -1.587950 -1.403942 0.449182 4 6 0 -0.936075 -0.723689 1.410724 5 6 0 -0.936073 0.723096 1.410981 6 6 0 -1.587964 1.403690 0.449692 7 1 0 -2.326867 1.137163 -1.543085 8 1 0 -3.560754 -1.121129 -0.236858 9 1 0 -1.508920 -2.500029 0.370213 10 1 0 -0.326362 -1.234361 2.172403 11 1 0 -0.326342 1.233494 2.172829 12 1 0 -1.508923 2.499803 0.371097 13 1 0 -3.560821 1.121003 -0.236220 14 1 0 -2.326621 -1.136594 -1.543565 15 6 0 0.380568 0.676421 -1.226345 16 6 0 0.380696 -0.676417 -1.226343 17 6 0 1.452581 -1.136749 -0.291407 18 8 0 2.089240 0.000166 0.246924 19 6 0 1.452401 1.136960 -0.291455 20 1 0 -0.225533 1.384774 -1.790925 21 1 0 -0.225245 -1.384889 -1.790947 22 8 0 1.869760 2.225016 0.061680 23 8 0 1.870066 -2.224726 0.061827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522342 0.000000 3 C 2.544622 1.483551 0.000000 4 C 2.897607 2.488708 1.346198 0.000000 5 C 2.488701 2.897616 2.423694 1.446785 0.000000 6 C 1.483550 2.544622 2.807632 2.423692 1.346197 7 H 1.123872 2.173599 3.312453 3.757933 3.291241 8 H 2.164229 1.127207 2.107745 3.124328 3.606313 9 H 3.526095 2.195875 1.101766 2.136867 3.435096 10 H 3.997483 3.496142 2.142394 1.101222 2.187041 11 H 3.496136 3.997492 3.393918 2.187039 1.101222 12 H 2.195876 3.526089 3.905325 3.435095 2.136867 13 H 1.127209 2.164231 3.276789 3.606190 3.124244 14 H 2.173597 1.123873 2.141998 3.291191 3.757848 15 C 2.996833 3.322571 3.318187 3.263126 2.948086 16 C 3.322851 2.996806 2.685562 2.947922 3.263127 17 C 4.413537 4.002216 3.140810 2.962017 3.473156 18 O 4.737681 4.737707 3.941339 3.321283 3.321170 19 C 4.002097 4.413381 4.030937 3.473362 2.962158 20 H 2.709571 3.399508 3.827688 3.898851 3.345876 21 H 3.400014 2.709653 2.622119 3.345618 3.898874 22 O 4.667735 5.344330 5.027450 4.288064 3.456744 23 O 5.344503 4.667952 3.575137 3.456452 4.287690 6 7 8 9 10 6 C 0.000000 7 H 2.142003 0.000000 8 H 3.276884 2.885930 0.000000 9 H 3.905328 4.190336 2.545569 0.000000 10 H 3.393918 4.840557 4.034681 2.499649 0.000000 11 H 2.142395 4.221302 4.670360 4.311277 2.467855 12 H 1.101766 2.487954 4.206040 4.999832 4.311279 13 H 2.107736 1.797442 2.242133 4.205940 4.670217 14 H 3.312361 2.273758 1.797445 2.487999 4.221258 15 C 2.685729 2.764563 4.443455 4.026040 3.962616 16 C 3.318367 3.274186 4.088016 3.073305 3.516064 17 C 4.030877 4.584932 5.013656 3.326674 3.040481 18 O 3.941170 4.898867 5.780465 4.383255 3.326658 19 C 3.140742 3.981136 5.498515 4.736551 3.854576 20 H 2.622392 2.130338 4.451783 4.627017 4.751631 21 H 3.828007 3.292264 3.689225 2.749904 3.967496 22 O 3.575050 4.622810 6.385632 5.816934 4.609273 23 O 5.027306 5.611799 5.549860 3.404180 3.203069 11 12 13 14 15 11 H 0.000000 12 H 2.499654 0.000000 13 H 4.034603 2.545625 0.000000 14 H 4.840457 4.190221 2.886026 0.000000 15 C 3.516310 3.073551 4.088098 3.273611 0.000000 16 C 3.962579 4.026269 4.443716 2.764409 1.352838 17 C 3.854228 4.736446 5.498607 3.981240 2.304541 18 O 3.326445 4.382964 5.780388 4.898766 2.355293 19 C 3.040714 3.326523 5.013551 4.584521 1.494972 20 H 3.967920 2.750404 3.689285 3.291360 1.089895 21 H 4.751596 4.627429 4.452274 2.130406 2.221438 22 O 3.203581 3.403931 5.549667 5.611315 2.504965 23 O 4.608668 5.816733 6.385708 4.623148 3.506372 16 17 18 19 20 16 C 0.000000 17 C 1.494975 0.000000 18 O 2.355293 1.409862 0.000000 19 C 2.304540 2.273709 1.409864 0.000000 20 H 2.221435 3.379748 3.380554 2.263909 0.000000 21 H 1.089896 2.263911 3.380553 3.379747 2.769663 22 O 3.506370 3.405903 2.243311 1.217686 2.920344 23 O 2.504968 1.217687 2.243310 3.405904 4.566477 21 22 23 21 H 0.000000 22 O 4.566475 0.000000 23 O 2.920346 4.449742 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2125085 0.8009419 0.6225873 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3426258366 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.778587151966E-01 A.U. after 12 cycles Convg = 0.2740D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=4.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.15D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.81D-04 Max=9.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.99D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.87D-05 Max=2.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.49D-06 Max=7.22D-05 LinEq1: Iter= 7 NonCon= 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 -0.002020585 0.000012308 0.000951017 2 6 -0.002020475 -0.000012560 0.000950935 3 6 -0.004248487 -0.000352583 0.002889637 4 6 -0.000786999 -0.000073137 0.000041806 5 6 -0.000785885 0.000073114 0.000041038 6 6 -0.004247562 0.000351537 0.002889223 7 1 0.000117535 -0.000031268 0.000155196 8 1 -0.000201349 -0.000003740 -0.000214024 9 1 -0.000621951 -0.000015542 0.000443030 10 1 0.000014548 0.000007681 -0.000057436 11 1 0.000014766 -0.000007674 -0.000057625 12 1 -0.000621813 0.000015404 0.000442950 13 1 -0.000201402 0.000003843 -0.000213922 14 1 0.000117597 0.000031243 0.000155277 15 6 0.004211310 -0.000052315 -0.003693104 16 6 0.004210217 0.000052647 -0.003691567 17 6 0.002054537 0.000006967 -0.001158562 18 8 0.000839632 0.000000257 0.000706459 19 6 0.002054895 -0.000006475 -0.001159094 20 1 0.000317068 -0.000005603 -0.000273476 21 1 0.000316809 0.000005595 -0.000273103 22 8 0.000743306 -0.000008767 0.000563471 23 8 0.000744288 0.000009071 0.000561876 ------------------------------------------------------------------- Cartesian Forces: Max 0.004248487 RMS 0.001438816 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.88186 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532769 0.761185 -0.499863 2 6 0 -2.532700 -0.761101 -0.500202 3 6 0 -1.601157 -1.404927 0.458020 4 6 0 -0.938765 -0.723878 1.411076 5 6 0 -0.938760 0.723285 1.411331 6 6 0 -1.601169 1.404672 0.458529 7 1 0 -2.322586 1.136350 -1.538396 8 1 0 -3.569386 -1.121620 -0.244123 9 1 0 -1.531514 -2.502147 0.386127 10 1 0 -0.326107 -1.234135 2.170675 11 1 0 -0.326080 1.233268 2.171095 12 1 0 -1.531512 2.501915 0.387009 13 1 0 -3.569454 1.121497 -0.243481 14 1 0 -2.322338 -1.135782 -1.538875 15 6 0 0.393722 0.676178 -1.237868 16 6 0 0.393847 -0.676172 -1.237861 17 6 0 1.458984 -1.136697 -0.294997 18 8 0 2.091360 0.000167 0.248467 19 6 0 1.458806 1.136910 -0.295047 20 1 0 -0.213625 1.384504 -1.801171 21 1 0 -0.213346 -1.384620 -1.801179 22 8 0 1.871659 2.225028 0.062972 23 8 0 1.871967 -2.224736 0.063116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522286 0.000000 3 C 2.545090 1.483399 0.000000 4 C 2.897921 2.488975 1.345700 0.000000 5 C 2.488969 2.897931 2.424223 1.447163 0.000000 6 C 1.483398 2.545091 2.809599 2.424221 1.345699 7 H 1.124045 2.173089 3.311228 3.751639 3.284279 8 H 2.164470 1.127062 2.108836 3.133376 3.614470 9 H 3.526589 2.195267 1.101776 2.136379 3.435959 10 H 3.997804 3.496627 2.141988 1.101228 2.187108 11 H 3.496621 3.997813 3.394190 2.187107 1.101228 12 H 2.195268 3.526584 3.908109 3.435957 2.136379 13 H 1.127063 2.164472 3.278584 3.614345 3.133293 14 H 2.173088 1.124046 2.140124 3.284227 3.751550 15 C 3.019309 3.342733 3.344634 3.279113 2.965802 16 C 3.343010 3.019276 2.717929 2.965636 3.279107 17 C 4.424706 4.014564 3.162823 2.971584 3.481418 18 O 4.745705 4.745731 3.956372 3.325291 3.325174 19 C 4.014447 4.424550 4.048631 3.481628 2.971722 20 H 2.731365 3.416759 3.848391 3.910196 3.359047 21 H 3.417254 2.731432 2.651492 3.358779 3.910206 22 O 4.675319 5.350935 5.039156 4.290911 3.460023 23 O 5.351110 4.675537 3.590352 3.459739 4.290537 6 7 8 9 10 6 C 0.000000 7 H 2.140128 0.000000 8 H 3.278681 2.885842 0.000000 9 H 3.908111 4.191449 2.540865 0.000000 10 H 3.394191 4.833460 4.045092 2.499094 0.000000 11 H 2.141989 4.213758 4.679510 4.311904 2.467404 12 H 1.101776 2.489529 4.204910 5.004063 4.311907 13 H 2.108827 1.797695 2.243117 4.204807 4.679364 14 H 3.311135 2.272132 1.797696 2.489576 4.213712 15 C 2.718098 2.771354 4.463835 4.055322 3.973112 16 C 3.344807 3.279415 4.110128 3.111034 3.528141 17 C 4.048567 4.584000 5.028650 3.357300 3.045585 18 O 3.956201 4.895580 5.791812 4.405194 3.326039 19 C 3.162754 3.980557 5.512373 4.759069 3.858439 20 H 2.651778 2.139707 4.468353 4.650501 4.758727 21 H 3.848699 3.297459 3.708988 2.787604 3.976303 22 O 3.590262 4.619664 6.395258 5.833712 4.608514 23 O 5.039011 5.608566 5.560538 3.430011 3.202285 11 12 13 14 15 11 H 0.000000 12 H 2.499099 0.000000 13 H 4.045015 2.540921 0.000000 14 H 4.833355 4.191334 2.885940 0.000000 15 C 3.528384 3.111281 4.110216 3.278839 0.000000 16 C 3.973064 4.055546 4.464096 2.771192 1.352350 17 C 3.858083 4.758961 5.512466 3.980657 2.304410 18 O 3.325816 4.404899 5.791736 4.895477 2.355452 19 C 3.045810 3.357148 5.028547 4.583588 1.495188 20 H 3.976734 2.788112 3.709064 3.296560 1.089911 21 H 4.758677 4.650902 4.468837 2.139759 2.220977 22 O 3.202784 3.429758 5.560342 5.608081 2.505079 23 O 4.607905 5.833508 6.395337 4.619999 3.506147 16 17 18 19 20 16 C 0.000000 17 C 1.495191 0.000000 18 O 2.355453 1.409862 0.000000 19 C 2.304409 2.273607 1.409864 0.000000 20 H 2.220974 3.379739 3.380882 2.264230 0.000000 21 H 1.089912 2.264230 3.380881 3.379739 2.769124 22 O 3.506146 3.405825 2.243364 1.217632 2.920603 23 O 2.505081 1.217632 2.243364 3.405825 4.566385 21 22 23 21 H 0.000000 22 O 4.566385 0.000000 23 O 2.920603 4.449764 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2098942 0.7957330 0.6199983 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8100706876 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.787698656514E-01 A.U. after 12 cycles Convg = 0.3167D-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 -0.001936366 0.000012852 0.000915366 2 6 -0.001936281 -0.000013011 0.000915314 3 6 -0.003873244 -0.000280276 0.002600861 4 6 -0.000904163 -0.000058074 0.000122396 5 6 -0.000903321 0.000058014 0.000121829 6 6 -0.003872562 0.000279388 0.002600646 7 1 0.000090504 -0.000027873 0.000147469 8 1 -0.000186152 -0.000003883 -0.000180854 9 1 -0.000554660 -0.000006321 0.000394614 10 1 -0.000008535 0.000006553 -0.000041162 11 1 -0.000008368 -0.000006552 -0.000041306 12 1 -0.000554557 0.000006201 0.000394567 13 1 -0.000186199 0.000003980 -0.000180787 14 1 0.000090539 0.000027850 0.000147537 15 6 0.003922542 -0.000039502 -0.003373600 16 6 0.003921532 0.000039780 -0.003372191 17 6 0.001913862 0.000002004 -0.001059249 18 8 0.000862344 0.000000221 0.000538287 19 6 0.001914208 -0.000001591 -0.001059800 20 1 0.000315192 -0.000006182 -0.000275240 21 1 0.000314951 0.000006177 -0.000274907 22 8 0.000788874 -0.000029740 0.000480764 23 8 0.000789862 0.000029986 0.000479449 ------------------------------------------------------------------- Cartesian Forces: Max 0.003922542 RMS 0.001328832 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 4.14068 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539357 0.761162 -0.496684 2 6 0 -2.539288 -0.761078 -0.497023 3 6 0 -1.614203 -1.405773 0.466645 4 6 0 -0.942064 -0.724033 1.411739 5 6 0 -0.942057 0.723440 1.411992 6 6 0 -1.614212 1.405514 0.467154 7 1 0 -2.318973 1.135578 -1.533553 8 1 0 -3.578008 -1.122117 -0.250754 9 1 0 -1.553340 -2.503939 0.401478 10 1 0 -0.326759 -1.233925 2.169446 11 1 0 -0.326725 1.233058 2.169861 12 1 0 -1.553335 2.503702 0.402360 13 1 0 -3.578078 1.121997 -0.250110 14 1 0 -2.318724 -1.135010 -1.534029 15 6 0 0.406999 0.675966 -1.249297 16 6 0 0.407120 -0.675960 -1.249286 17 6 0 1.465454 -1.136658 -0.298562 18 8 0 2.093694 0.000167 0.249740 19 6 0 1.465276 1.136871 -0.298614 20 1 0 -0.200833 1.384167 -1.812281 21 1 0 -0.200564 -1.384284 -1.812275 22 8 0 1.873807 2.224993 0.064155 23 8 0 1.874117 -2.224700 0.064295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522240 0.000000 3 C 2.545490 1.483263 0.000000 4 C 2.898142 2.489150 1.345266 0.000000 5 C 2.489144 2.898151 2.424667 1.447474 0.000000 6 C 1.483262 2.545491 2.811287 2.424665 1.345266 7 H 1.124213 2.172610 3.309978 3.745501 3.277498 8 H 2.164721 1.126916 2.109894 3.141744 3.622023 9 H 3.527012 2.194758 1.101781 2.135966 3.436682 10 H 3.998026 3.496988 2.141629 1.101231 2.187145 11 H 3.496984 3.998035 3.394403 2.187144 1.101231 12 H 2.194759 3.527008 3.910477 3.436681 2.135966 13 H 1.126917 2.164722 3.280269 3.621897 3.141662 14 H 2.172610 1.124213 2.138308 3.277445 3.745410 15 C 3.042154 3.363274 3.370957 3.295616 2.984069 16 C 3.363548 3.042115 2.750053 2.983900 3.295603 17 C 4.436156 4.027208 3.184690 2.981867 3.490282 18 O 4.754095 4.754121 3.971425 3.330246 3.330125 19 C 4.027093 4.436001 4.066184 3.490496 2.982004 20 H 2.754564 3.435163 3.869739 3.922784 3.373708 21 H 3.435647 2.754615 2.681849 3.373429 3.922781 22 O 4.683306 5.357886 5.050808 4.294399 3.464161 23 O 5.358062 4.683526 3.605677 3.463883 4.294025 6 7 8 9 10 6 C 0.000000 7 H 2.138312 0.000000 8 H 3.280367 2.885815 0.000000 9 H 3.910479 4.192448 2.536557 0.000000 10 H 3.394404 4.826558 4.054688 2.498630 0.000000 11 H 2.141630 4.206404 4.687971 4.312414 2.466983 12 H 1.101781 2.491130 4.203859 5.007642 4.312417 13 H 2.109885 1.797987 2.244114 4.203754 4.687824 14 H 3.309884 2.270588 1.797988 2.491178 4.206357 15 C 2.750225 2.779022 4.484470 4.084090 3.984205 16 C 3.371125 3.285431 4.132477 3.148005 3.540852 17 C 4.066117 4.583682 5.043710 3.387128 3.051647 18 O 3.971252 4.892946 5.803294 4.426560 3.326687 19 C 3.184622 3.980655 5.526304 4.780970 3.863080 20 H 2.682148 2.150814 4.486105 4.674118 4.767013 21 H 3.870035 3.303792 3.730176 2.825657 3.986558 22 O 3.605583 4.617239 6.405045 5.849951 4.608562 23 O 5.050663 5.605942 5.571411 3.455305 3.202679 11 12 13 14 15 11 H 0.000000 12 H 2.498634 0.000000 13 H 4.054614 2.536614 0.000000 14 H 4.826449 4.192332 2.885915 0.000000 15 C 3.541094 3.148254 4.132572 3.284854 0.000000 16 C 3.984149 4.084308 4.484730 2.778854 1.351926 17 C 3.862716 4.780858 5.526399 3.980751 2.304307 18 O 3.326456 4.426263 5.803218 4.892840 2.355580 19 C 3.051866 3.386976 5.043609 4.583268 1.495387 20 H 3.986996 2.826173 3.730267 3.302898 1.089935 21 H 4.766950 4.674509 4.486581 2.150851 2.220519 22 O 3.203166 3.455049 5.571212 5.605455 2.505228 23 O 4.607950 5.849744 6.405128 4.617573 3.505970 16 17 18 19 20 16 C 0.000000 17 C 1.495389 0.000000 18 O 2.355580 1.409855 0.000000 19 C 2.304306 2.273529 1.409857 0.000000 20 H 2.220516 3.379706 3.381159 2.264566 0.000000 21 H 1.089936 2.264567 3.381158 3.379706 2.768451 22 O 3.505970 3.405732 2.243354 1.217582 2.920981 23 O 2.505229 1.217582 2.243354 3.405733 4.566276 21 22 23 21 H 0.000000 22 O 4.566276 0.000000 23 O 2.920979 4.449693 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2073094 0.7904115 0.6173444 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2689964554 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.796124539105E-01 A.U. after 12 cycles Convg = 0.3247D-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 -0.001848485 0.000012867 0.000878224 2 6 -0.001848430 -0.000012956 0.000878197 3 6 -0.003544765 -0.000222524 0.002353686 4 6 -0.001007359 -0.000045977 0.000206951 5 6 -0.001006743 0.000045879 0.000206558 6 6 -0.003544272 0.000221761 0.002353622 7 1 0.000068485 -0.000024895 0.000139632 8 1 -0.000172636 -0.000003918 -0.000153280 9 1 -0.000495793 -0.000000122 0.000352165 10 1 -0.000028674 0.000005635 -0.000025544 11 1 -0.000028551 -0.000005639 -0.000025648 12 1 -0.000495719 0.000000017 0.000352143 13 1 -0.000172676 0.000004010 -0.000153242 14 1 0.000068498 0.000024873 0.000139688 15 6 0.003670833 -0.000029508 -0.003103070 16 6 0.003669922 0.000029748 -0.003101806 17 6 0.001791815 -0.000001071 -0.000978687 18 8 0.000873239 0.000000194 0.000404914 19 6 0.001792142 0.000001418 -0.000979221 20 1 0.000312060 -0.000006423 -0.000273634 21 1 0.000311837 0.000006419 -0.000273342 22 8 0.000817158 -0.000043507 0.000401376 23 8 0.000818114 0.000043717 0.000400318 ------------------------------------------------------------------- Cartesian Forces: Max 0.003670833 RMS 0.001234563 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 4.39950 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546111 0.761143 -0.493410 2 6 0 -2.546041 -0.761059 -0.493749 3 6 0 -1.627061 -1.406492 0.475063 4 6 0 -0.945979 -0.724161 1.412762 5 6 0 -0.945970 0.723567 1.413014 6 6 0 -1.627069 1.406231 0.475571 7 1 0 -2.315981 1.134845 -1.528593 8 1 0 -3.586590 -1.122613 -0.256790 9 1 0 -1.574356 -2.505438 0.416237 10 1 0 -0.328333 -1.233728 2.168781 11 1 0 -0.328293 1.232861 2.169193 12 1 0 -1.574348 2.505197 0.417119 13 1 0 -3.586661 1.122497 -0.256145 14 1 0 -2.315731 -1.134278 -1.529068 15 6 0 0.420384 0.675783 -1.260642 16 6 0 0.420501 -0.675775 -1.260626 17 6 0 1.471983 -1.136627 -0.302117 18 8 0 2.096216 0.000168 0.250772 19 6 0 1.471807 1.136842 -0.302171 20 1 0 -0.187238 1.383792 -1.824146 21 1 0 -0.186978 -1.383909 -1.824129 22 8 0 1.876173 2.224921 0.065207 23 8 0 1.876486 -2.224628 0.065344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522203 0.000000 3 C 2.545827 1.483141 0.000000 4 C 2.898283 2.489246 1.344889 0.000000 5 C 2.489241 2.898292 2.425034 1.447729 0.000000 6 C 1.483140 2.545828 2.812723 2.425032 1.344888 7 H 1.124374 2.172161 3.308723 3.739570 3.270953 8 H 2.164977 1.126771 2.110913 3.149444 3.628982 9 H 3.527368 2.194335 1.101781 2.135619 3.437282 10 H 3.998164 3.497244 2.141314 1.101232 2.187159 11 H 3.497240 3.998173 3.394563 2.187158 1.101231 12 H 2.194336 3.527364 3.912473 3.437281 2.135619 13 H 1.126772 2.164978 3.281842 3.628856 3.149363 14 H 2.172161 1.124375 2.136564 3.270899 3.739476 15 C 3.065293 3.384127 3.397141 3.312685 3.002939 16 C 3.384397 3.065249 2.781919 3.002768 3.312666 17 C 4.447832 4.040086 3.206386 2.992905 3.499785 18 O 4.762782 4.762807 3.986451 3.336139 3.336017 19 C 4.039974 4.447677 4.083579 3.500002 2.993042 20 H 2.778999 3.454605 3.891676 3.936589 3.389805 21 H 3.455079 2.779034 2.713048 3.389515 3.936575 22 O 4.691620 5.365118 5.062390 4.298550 3.469169 23 O 5.365296 4.691841 3.621057 3.468897 4.298177 6 7 8 9 10 6 C 0.000000 7 H 2.136569 0.000000 8 H 3.281940 2.885836 0.000000 9 H 3.912474 4.193333 2.532639 0.000000 10 H 3.394563 4.819903 4.063495 2.498245 0.000000 11 H 2.141314 4.199301 4.695759 4.312819 2.466590 12 H 1.101781 2.492725 4.202889 5.010635 4.312822 13 H 2.110904 1.798307 2.245111 4.202783 4.695612 14 H 3.308628 2.269124 1.798307 2.492776 4.199254 15 C 2.782095 2.787512 4.505306 4.112308 3.995967 16 C 3.397304 3.292186 4.155013 3.184178 3.554279 17 C 4.083510 4.583940 5.058796 3.416118 3.058743 18 O 3.986276 4.890921 5.814855 4.447307 3.328618 19 C 3.206319 3.981388 5.540269 4.802231 3.868554 20 H 2.713359 2.163532 4.504916 4.697822 4.776483 21 H 3.891962 3.311211 3.752624 2.863893 3.998233 22 O 3.620960 4.615476 6.414940 5.865635 4.609460 23 O 5.062245 5.603880 5.582420 3.479984 3.204303 11 12 13 14 15 11 H 0.000000 12 H 2.498249 0.000000 13 H 4.063422 2.532695 0.000000 14 H 4.819791 4.193217 2.885937 0.000000 15 C 3.554521 3.184429 4.155114 3.291610 0.000000 16 C 3.995903 4.112522 4.505565 2.787338 1.351558 17 C 3.868184 4.802116 5.540365 3.981481 2.304227 18 O 3.328381 4.447008 5.814781 4.890815 2.355683 19 C 3.058957 3.415967 5.058697 4.583525 1.495571 20 H 3.998679 2.864418 3.752730 3.310322 1.089963 21 H 4.776408 4.698205 4.505385 2.163554 2.220076 22 O 3.204779 3.479725 5.582218 5.603391 2.505400 23 O 4.608846 5.865427 6.415027 4.615810 3.505832 16 17 18 19 20 16 C 0.000000 17 C 1.495573 0.000000 18 O 2.355683 1.409842 0.000000 19 C 2.304226 2.273469 1.409844 0.000000 20 H 2.220072 3.379660 3.381400 2.264911 0.000000 21 H 1.089964 2.264911 3.381399 3.379661 2.767702 22 O 3.505831 3.405628 2.243296 1.217537 2.921441 23 O 2.505401 1.217537 2.243297 3.405629 4.566161 21 22 23 21 H 0.000000 22 O 4.566162 0.000000 23 O 2.921438 4.449549 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2047360 0.7849961 0.6146360 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7201463763 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.803961186287E-01 A.U. after 12 cycles Convg = 0.3214D-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=1.82D-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 -0.001758587 0.000012487 0.000840075 2 6 -0.001758564 -0.000012524 0.000840071 3 6 -0.003255722 -0.000176174 0.002140877 4 6 -0.001096834 -0.000036062 0.000292648 5 6 -0.001096399 0.000035926 0.000292397 6 6 -0.003255374 0.000175510 0.002140924 7 1 0.000050587 -0.000022246 0.000131832 8 1 -0.000160472 -0.000003864 -0.000130319 9 1 -0.000444293 0.000003851 0.000314939 10 1 -0.000046281 0.000004842 -0.000010638 11 1 -0.000046194 -0.000004851 -0.000010709 12 1 -0.000444241 -0.000003945 0.000314937 13 1 -0.000160504 0.000003952 -0.000130303 14 1 0.000050585 0.000022225 0.000131879 15 6 0.003450058 -0.000021659 -0.002872541 16 6 0.003449246 0.000021873 -0.002871429 17 6 0.001684969 -0.000002857 -0.000913102 18 8 0.000872934 0.000000172 0.000300085 19 6 0.001685266 0.000003157 -0.000913604 20 1 0.000307862 -0.000006511 -0.000269414 21 1 0.000307659 0.000006509 -0.000269163 22 8 0.000831701 -0.000051623 0.000325693 23 8 0.000832597 0.000051812 0.000324865 ------------------------------------------------------------------- Cartesian Forces: Max 0.003450058 RMS 0.001153192 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 4.65832 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552978 0.761128 -0.490066 2 6 0 -2.552908 -0.761044 -0.490405 3 6 0 -1.639708 -1.407098 0.483279 4 6 0 -0.950509 -0.724266 1.414186 5 6 0 -0.950497 0.723671 1.414438 6 6 0 -1.639715 1.406835 0.483788 7 1 0 -2.313559 1.134154 -1.523554 8 1 0 -3.595100 -1.123103 -0.262273 9 1 0 -1.594534 -2.506677 0.430385 10 1 0 -0.330836 -1.233545 2.168736 11 1 0 -0.330793 1.232678 2.169145 12 1 0 -1.594523 2.506431 0.431268 13 1 0 -3.595172 1.122991 -0.261627 14 1 0 -2.313310 -1.133588 -1.524027 15 6 0 0.433863 0.675623 -1.271911 16 6 0 0.433977 -0.675615 -1.271891 17 6 0 1.478567 -1.136603 -0.305678 18 8 0 2.098895 0.000168 0.251594 19 6 0 1.478391 1.136818 -0.305734 20 1 0 -0.172925 1.383403 -1.836659 21 1 0 -0.172675 -1.383520 -1.836630 22 8 0 1.878729 2.224823 0.066108 23 8 0 1.879045 -2.224530 0.066243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522172 0.000000 3 C 2.546108 1.483031 0.000000 4 C 2.898358 2.489278 1.344561 0.000000 5 C 2.489273 2.898366 2.425334 1.447937 0.000000 6 C 1.483030 2.546109 2.813933 2.425332 1.344560 7 H 1.124530 2.171742 3.307479 3.733892 3.264694 8 H 2.165233 1.126630 2.111885 3.156493 3.635362 9 H 3.527662 2.193985 1.101777 2.135327 3.437774 10 H 3.998233 3.497412 2.141035 1.101229 2.187154 11 H 3.497409 3.998241 3.394675 2.187153 1.101229 12 H 2.193986 3.527659 3.914135 3.437773 2.135328 13 H 1.126631 2.165235 3.283302 3.635237 3.156414 14 H 2.171742 1.124531 2.134906 3.264639 3.733797 15 C 3.088658 3.405226 3.423172 3.330359 3.022454 16 C 3.405493 3.088608 2.813514 3.022280 3.330335 17 C 4.459679 4.053142 3.227887 3.004723 3.509953 18 O 4.771692 4.771717 4.001404 3.342946 3.342822 19 C 4.053031 4.459524 4.100804 3.510172 3.004859 20 H 2.804494 3.474964 3.914136 3.951569 3.407271 21 H 3.475427 2.804516 2.744944 3.406970 3.951544 22 O 4.700187 5.372571 5.073882 4.303374 3.475050 23 O 5.372751 4.700410 3.636445 3.474783 4.303002 6 7 8 9 10 6 C 0.000000 7 H 2.134910 0.000000 8 H 3.283401 2.885894 0.000000 9 H 3.914137 4.194107 2.529095 0.000000 10 H 3.394675 4.813543 4.071538 2.497931 0.000000 11 H 2.141036 4.192504 4.702892 4.313131 2.466223 12 H 1.101777 2.494291 4.202002 5.013108 4.313134 13 H 2.111876 1.798643 2.246094 4.201895 4.702745 14 H 3.307385 2.267742 1.798643 2.494342 4.192456 15 C 2.813693 2.796766 4.526292 4.139956 4.008458 16 C 3.423332 3.299629 4.177683 3.219533 3.568492 17 C 4.100733 4.584733 5.073871 3.444247 3.066930 18 O 4.001228 4.889461 5.826438 4.467399 3.331827 19 C 3.227822 3.982710 5.554228 4.822841 3.874909 20 H 2.745267 2.177722 4.524659 4.721566 4.787122 21 H 3.914412 3.319652 3.776164 2.902158 4.011291 22 O 3.636345 4.614311 6.424893 5.880761 4.611240 23 O 5.073738 5.602333 5.593507 3.503991 3.207195 11 12 13 14 15 11 H 0.000000 12 H 2.497935 0.000000 13 H 4.071468 2.529151 0.000000 14 H 4.813429 4.193992 2.885995 0.000000 15 C 3.568735 3.219787 4.177790 3.299054 0.000000 16 C 4.008388 4.140167 4.526550 2.796587 1.351237 17 C 3.874534 4.822724 5.554325 3.982802 2.304165 18 O 3.331586 4.467099 5.826365 4.889354 2.355767 19 C 3.067142 3.444099 5.073774 4.584319 1.495741 20 H 4.011745 2.902693 3.776283 3.318769 1.089993 21 H 4.787037 4.721942 4.525121 2.177730 2.219654 22 O 3.207663 3.503730 5.593303 5.601843 2.505585 23 O 4.610625 5.880553 6.424985 4.614645 3.505722 16 17 18 19 20 16 C 0.000000 17 C 1.495742 0.000000 18 O 2.355768 1.409825 0.000000 19 C 2.304164 2.273420 1.409827 0.000000 20 H 2.219651 3.379610 3.381613 2.265256 0.000000 21 H 1.089994 2.265255 3.381612 3.379610 2.766923 22 O 3.505722 3.405516 2.243205 1.217494 2.921950 23 O 2.505586 1.217494 2.243205 3.405517 4.566048 21 22 23 21 H 0.000000 22 O 4.566049 0.000000 23 O 2.921947 4.449353 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2021581 0.7795056 0.6118835 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1643991535 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.811287605323E-01 A.U. after 12 cycles Convg = 0.3640D-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 -0.001668069 0.000011853 0.000801464 2 6 -0.001668070 -0.000011855 0.000801477 3 6 -0.002999745 -0.000138952 0.001956269 4 6 -0.001173305 -0.000027833 0.000376946 5 6 -0.001173013 0.000027661 0.000376810 6 6 -0.002999508 0.000138366 0.001956395 7 1 0.000036042 -0.000019858 0.000124170 8 1 -0.000149410 -0.000003729 -0.000111112 9 1 -0.000399119 0.000006198 0.000282197 10 1 -0.000061681 0.000004143 0.000003455 11 1 -0.000061622 -0.000004157 0.000003410 12 1 -0.000399083 -0.000006283 0.000282210 13 1 -0.000149436 0.000003812 -0.000111112 14 1 0.000036026 0.000019837 0.000124208 15 6 0.003254708 -0.000015474 -0.002674255 16 6 0.003253998 0.000015674 -0.002673292 17 6 0.001590333 -0.000003781 -0.000859172 18 8 0.000862751 0.000000156 0.000218163 19 6 0.001590602 0.000004042 -0.000859627 20 1 0.000302702 -0.000006544 -0.000263196 21 1 0.000302521 0.000006544 -0.000262985 22 8 0.000835780 -0.000055527 0.000254102 23 8 0.000836597 0.000055707 0.000253475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003254708 RMS 0.001082331 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 4.91714 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559908 0.761115 -0.486674 2 6 0 -2.559838 -0.761031 -0.487013 3 6 0 -1.652126 -1.407603 0.491298 4 6 0 -0.955642 -0.724350 1.416043 5 6 0 -0.955630 0.723755 1.416294 6 6 0 -1.652132 1.407338 0.491808 7 1 0 -2.311659 1.133506 -1.518468 8 1 0 -3.603509 -1.123579 -0.267244 9 1 0 -1.613863 -2.507688 0.443913 10 1 0 -0.334266 -1.233375 2.169354 11 1 0 -0.334220 1.232507 2.169761 12 1 0 -1.613851 2.507438 0.444797 13 1 0 -3.603582 1.123471 -0.266597 14 1 0 -2.311411 -1.132939 -1.518939 15 6 0 0.447422 0.675483 -1.283110 16 6 0 0.447534 -0.675474 -1.283086 17 6 0 1.485197 -1.136582 -0.309255 18 8 0 2.101700 0.000169 0.252236 19 6 0 1.485023 1.136798 -0.309313 20 1 0 -0.157982 1.383017 -1.849709 21 1 0 -0.157740 -1.383133 -1.849669 22 8 0 1.881449 2.224709 0.066842 23 8 0 1.881767 -2.224415 0.066976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522147 0.000000 3 C 2.546338 1.482933 0.000000 4 C 2.898380 2.489259 1.344275 0.000000 5 C 2.489255 2.898388 2.425574 1.448105 0.000000 6 C 1.482932 2.546339 2.814941 2.425572 1.344275 7 H 1.124678 2.171351 3.306264 3.728507 3.258763 8 H 2.165485 1.126494 2.112807 3.162916 3.641182 9 H 3.527899 2.193696 1.101770 2.135084 3.438171 10 H 3.998245 3.497509 2.140790 1.101224 2.187133 11 H 3.497506 3.998252 3.394745 2.187132 1.101223 12 H 2.193697 3.527897 3.915505 3.438170 2.135085 13 H 1.126495 2.165487 3.284649 3.641058 3.162838 14 H 2.171351 1.124679 2.133343 3.258707 3.728411 15 C 3.112182 3.426508 3.449040 3.348664 3.042641 16 C 3.426772 3.112128 2.844824 3.042464 3.348636 17 C 4.471645 4.066319 3.249174 3.017331 3.520797 18 O 4.780755 4.780780 4.016240 3.350630 3.350504 19 C 4.066209 4.471491 4.117846 3.521018 3.017467 20 H 2.830879 3.496112 3.937047 3.967669 3.426025 21 H 3.496565 2.830887 2.777394 3.425714 3.967634 22 O 4.708942 5.380189 5.085273 4.308872 3.481795 23 O 5.380371 4.709167 3.651798 3.481532 4.308501 6 7 8 9 10 6 C 0.000000 7 H 2.133347 0.000000 8 H 3.284748 2.885978 0.000000 9 H 3.915506 4.194777 2.525905 0.000000 10 H 3.394746 4.807519 4.078850 2.497677 0.000000 11 H 2.140791 4.186060 4.709393 4.313363 2.465883 12 H 1.101770 2.495804 4.201194 5.015127 4.313365 13 H 2.112798 1.798985 2.247050 4.201086 4.709247 14 H 3.306170 2.266445 1.798985 2.495856 4.186012 15 C 2.845008 2.806725 4.547379 4.167023 4.021727 16 C 3.449196 3.307712 4.200438 3.254057 3.583547 17 C 4.117774 4.586023 5.088896 3.471508 3.076250 18 O 4.016065 4.888516 5.837986 4.486813 3.336301 19 C 3.249111 3.984578 5.568144 4.842801 3.882180 20 H 2.777729 2.193240 4.545204 4.745301 4.798901 21 H 3.937315 3.329044 3.800627 2.940312 4.025685 22 O 3.651696 4.613685 6.434859 5.895334 4.613924 23 O 5.085130 5.601257 5.604622 3.527286 3.211379 11 12 13 14 15 11 H 0.000000 12 H 2.497680 0.000000 13 H 4.078781 2.525961 0.000000 14 H 4.807404 4.194663 2.886080 0.000000 15 C 3.583792 3.254315 4.200550 3.307138 0.000000 16 C 4.021653 4.167232 4.547636 2.806542 1.350957 17 C 3.881801 4.842683 5.568243 3.984668 2.304116 18 O 3.336056 4.486513 5.837914 4.888409 2.355839 19 C 3.076461 3.471362 5.088801 4.585609 1.495897 20 H 4.026146 2.940856 3.800759 3.328168 1.090024 21 H 4.798806 4.745670 4.545658 2.193235 2.219259 22 O 3.211841 3.527025 5.604415 5.600766 2.505775 23 O 4.613308 5.895127 6.434956 4.614020 3.505636 16 17 18 19 20 16 C 0.000000 17 C 1.495899 0.000000 18 O 2.355839 1.409805 0.000000 19 C 2.304116 2.273380 1.409806 0.000000 20 H 2.219256 3.379559 3.381805 2.265593 0.000000 21 H 1.090025 2.265592 3.381804 3.379559 2.766150 22 O 3.505636 3.405399 2.243092 1.217455 2.922481 23 O 2.505775 1.217455 2.243092 3.405400 4.565941 21 22 23 21 H 0.000000 22 O 4.565943 0.000000 23 O 2.922477 4.449124 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1995634 0.7739586 0.6090965 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.6027184268 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.818168141122E-01 A.U. after 12 cycles Convg = 0.3225D-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=7.46D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.22D-07 Max=9.51D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.49D-08 Max=1.37D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.74D-09 Max=1.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001578104 0.000011072 0.000762857 2 6 -0.001578126 -0.000011050 0.000762883 3 6 -0.002771519 -0.000109127 0.001794783 4 6 -0.001237677 -0.000020975 0.000457733 5 6 -0.001237493 0.000020768 0.000457682 6 6 -0.002771363 0.000108602 0.001794960 7 1 0.000024212 -0.000017684 0.000116710 8 1 -0.000139273 -0.000003524 -0.000094950 9 1 -0.000359331 0.000007378 0.000253270 10 1 -0.000075124 0.000003527 0.000016626 11 1 -0.000075087 -0.000003545 0.000016602 12 1 -0.000359309 -0.000007456 0.000253294 13 1 -0.000139292 0.000003601 -0.000094961 14 1 0.000024189 0.000017664 0.000116742 15 6 0.003080004 -0.000010599 -0.002501639 16 6 0.003079395 0.000010792 -0.002500819 17 6 0.001505482 -0.000004122 -0.000814157 18 8 0.000844372 0.000000143 0.000154315 19 6 0.001505720 0.000004356 -0.000814561 20 1 0.000296657 -0.000006561 -0.000255485 21 1 0.000296499 0.000006563 -0.000255310 22 8 0.000832222 -0.000056436 0.000186940 23 8 0.000832947 0.000056612 0.000186484 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080004 RMS 0.001020007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.17597 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566859 0.761104 -0.483255 2 6 0 -2.566789 -0.761020 -0.483594 3 6 0 -1.664301 -1.408020 0.499126 4 6 0 -0.961365 -0.724418 1.418353 5 6 0 -0.961352 0.723822 1.418604 6 6 0 -1.664307 1.407752 0.499636 7 1 0 -2.310233 1.132900 -1.513366 8 1 0 -3.611793 -1.124037 -0.271741 9 1 0 -1.632343 -2.508503 0.456817 10 1 0 -0.338611 -1.233219 2.170666 11 1 0 -0.338564 1.232350 2.171073 12 1 0 -1.632330 2.508249 0.457703 13 1 0 -3.611867 1.123933 -0.271095 14 1 0 -2.309986 -1.132335 -1.513835 15 6 0 0.461047 0.675361 -1.294245 16 6 0 0.461157 -0.675351 -1.294217 17 6 0 1.491866 -1.136564 -0.312858 18 8 0 2.104600 0.000169 0.252724 19 6 0 1.491693 1.136781 -0.312918 20 1 0 -0.142495 1.382645 -1.863194 21 1 0 -0.142260 -1.382761 -1.863145 22 8 0 1.884309 2.224585 0.067399 23 8 0 1.884630 -2.224290 0.067531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522125 0.000000 3 C 2.546523 1.482845 0.000000 4 C 2.898361 2.489202 1.344027 0.000000 5 C 2.489198 2.898368 2.425763 1.448241 0.000000 6 C 1.482844 2.546525 2.815771 2.425761 1.344026 7 H 1.124819 2.170988 3.305091 3.723446 3.253194 8 H 2.165729 1.126364 2.113672 3.168735 3.646462 9 H 3.528086 2.193458 1.101760 2.134882 3.438486 10 H 3.998213 3.497548 2.140574 1.101216 2.187102 11 H 3.497545 3.998220 3.394781 2.187101 1.101215 12 H 2.193459 3.528084 3.916618 3.438485 2.134882 13 H 1.126365 2.165731 3.285884 3.646340 3.168659 14 H 2.170989 1.124820 2.131883 3.253137 3.723349 15 C 3.135804 3.447918 3.474732 3.367614 3.063513 16 C 3.448179 3.135746 2.875840 3.063333 3.367583 17 C 4.483685 4.079567 3.270230 3.030726 3.532319 18 O 4.789907 4.789932 4.030921 3.359146 3.359020 19 C 4.079459 4.483532 4.134697 3.532542 3.030863 20 H 2.857986 3.517926 3.960336 3.984823 3.445979 21 H 3.518370 2.857982 2.810261 3.445660 3.984780 22 O 4.717827 5.387923 5.096552 4.315039 3.489389 23 O 5.388107 4.718053 3.667081 3.489129 4.314670 6 7 8 9 10 6 C 0.000000 7 H 2.131887 0.000000 8 H 3.285982 2.886080 0.000000 9 H 3.916619 4.195352 2.523048 0.000000 10 H 3.394781 4.801865 4.085462 2.497473 0.000000 11 H 2.140575 4.180007 4.715287 4.313527 2.465568 12 H 1.101760 2.497249 4.200460 5.016752 4.313529 13 H 2.113663 1.799324 2.247969 4.200353 4.715142 14 H 3.304998 2.265235 1.799324 2.497301 4.179958 15 C 2.876028 2.817331 4.568520 4.193505 4.035807 16 C 3.474885 3.316384 4.223233 3.287751 3.599481 17 C 4.134624 4.587772 5.103841 3.497899 3.086727 18 O 4.030746 4.888037 5.849449 4.505533 3.342010 19 C 3.270169 3.986946 5.581986 4.862117 3.890386 20 H 2.810606 2.209941 4.566422 4.768976 4.811781 21 H 3.960596 3.339312 3.825854 2.978232 4.041355 22 O 3.666977 4.613543 6.444799 5.909366 4.617523 23 O 5.096410 5.600611 5.615722 3.549847 3.216862 11 12 13 14 15 11 H 0.000000 12 H 2.497476 0.000000 13 H 4.085395 2.523103 0.000000 14 H 4.801748 4.195240 2.886181 0.000000 15 C 3.599728 3.288013 4.223350 3.315812 0.000000 16 C 4.035729 4.193712 4.568777 2.817144 1.350712 17 C 3.890005 4.861998 5.582086 3.987035 2.304079 18 O 3.341763 4.505233 5.849378 4.887931 2.355899 19 C 3.086938 3.497757 5.103748 4.587358 1.496042 20 H 4.041824 2.978784 3.825997 3.338442 1.090054 21 H 4.811678 4.769340 4.566870 2.209924 2.218895 22 O 3.217319 3.549585 5.615512 5.600119 2.505962 23 O 4.616908 5.909159 6.444900 4.613880 3.505567 16 17 18 19 20 16 C 0.000000 17 C 1.496043 0.000000 18 O 2.355899 1.409783 0.000000 19 C 2.304078 2.273344 1.409784 0.000000 20 H 2.218892 3.379511 3.381980 2.265916 0.000000 21 H 1.090054 2.265915 3.381978 3.379511 2.765406 22 O 3.505566 3.405279 2.242967 1.217418 2.923010 23 O 2.505962 1.217418 2.242967 3.405281 4.565843 21 22 23 21 H 0.000000 22 O 4.565844 0.000000 23 O 2.923006 4.448875 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1969426 0.7683719 0.6062837 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0361094857 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.824655113644E-01 A.U. after 12 cycles Convg = 0.2808D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.66D-03 Max=4.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.06D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.84D-05 Max=3.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.40D-05 LinEq1: Iter= 7 NonCon= 50 RMS=9.01D-07 Max=7.26D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.21D-07 Max=9.29D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.48D-08 Max=1.44D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001489664 0.000010222 0.000724619 2 6 -0.001489700 -0.000010188 0.000724654 3 6 -0.002566745 -0.000085316 0.001652357 4 6 -0.001290883 -0.000015275 0.000533330 5 6 -0.001290778 0.000015038 0.000533340 6 6 -0.002566648 0.000084838 0.001652564 7 1 0.000014592 -0.000015695 0.000109501 8 1 -0.000129931 -0.000003259 -0.000081275 9 1 -0.000324138 0.000007735 0.000227602 10 1 -0.000086812 0.000002988 0.000028781 11 1 -0.000086790 -0.000003010 0.000028772 12 1 -0.000324124 -0.000007805 0.000227631 13 1 -0.000129945 0.000003331 -0.000081293 14 1 0.000014565 0.000015676 0.000109527 15 6 0.002921938 -0.000006770 -0.002349277 16 6 0.002921423 0.000006962 -0.002348592 17 6 0.001428517 -0.000004077 -0.000775876 18 8 0.000819613 0.000000134 0.000104526 19 6 0.001428723 0.000004291 -0.000776231 20 1 0.000289806 -0.000006567 -0.000246695 21 1 0.000289670 0.000006571 -0.000246553 22 8 0.000823343 -0.000055308 0.000124453 23 8 0.000823968 0.000055486 0.000124138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921938 RMS 0.000964627 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 5.43479 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573792 0.761095 -0.479826 2 6 0 -2.573723 -0.761011 -0.480164 3 6 0 -1.676225 -1.408359 0.506768 4 6 0 -0.967656 -0.724473 1.421128 5 6 0 -0.967643 0.723875 1.421379 6 6 0 -1.676230 1.408089 0.507279 7 1 0 -2.309238 1.132340 -1.508272 8 1 0 -3.619933 -1.124471 -0.275804 9 1 0 -1.649983 -2.509150 0.469102 10 1 0 -0.343853 -1.233075 2.172692 11 1 0 -0.343805 1.232205 2.173098 12 1 0 -1.649970 2.508893 0.469990 13 1 0 -3.620008 1.124371 -0.275158 14 1 0 -2.308993 -1.131775 -1.508740 15 6 0 0.474724 0.675254 -1.305315 16 6 0 0.474831 -0.675243 -1.305285 17 6 0 1.498567 -1.136547 -0.316495 18 8 0 2.107566 0.000170 0.253080 19 6 0 1.498394 1.136765 -0.316556 20 1 0 -0.126550 1.382296 -1.877015 21 1 0 -0.126321 -1.382411 -1.876958 22 8 0 1.887293 2.224457 0.067770 23 8 0 1.887615 -2.224162 0.067901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522106 0.000000 3 C 2.546669 1.482767 0.000000 4 C 2.898312 2.489116 1.343810 0.000000 5 C 2.489113 2.898318 2.425907 1.448348 0.000000 6 C 1.482766 2.546671 2.816448 2.425906 1.343809 7 H 1.124951 2.170653 3.303974 3.718734 3.248012 8 H 2.165963 1.126242 2.114477 3.173980 3.651226 9 H 3.528228 2.193261 1.101748 2.134713 3.438731 10 H 3.998148 3.497543 2.140384 1.101206 2.187061 11 H 3.497541 3.998155 3.394786 2.187061 1.101205 12 H 2.193262 3.528227 3.917513 3.438731 2.134713 13 H 1.126244 2.165964 3.287008 3.651106 3.173905 14 H 2.170654 1.124952 2.130532 3.247954 3.718636 15 C 3.159470 3.469403 3.500238 3.387210 3.085069 16 C 3.469662 3.159408 2.906550 3.084886 3.387176 17 C 4.495757 4.092843 3.291040 3.044897 3.544513 18 O 4.799091 4.799116 4.045415 3.368447 3.368321 19 C 4.092736 4.495605 4.151352 3.544737 3.045035 20 H 2.885659 3.540285 3.983927 4.002960 3.467040 21 H 3.540722 2.885645 2.843417 3.466713 4.002911 22 O 4.726793 5.395731 5.107713 4.321863 3.497809 23 O 5.395917 4.727020 3.682267 3.497551 4.321496 6 7 8 9 10 6 C 0.000000 7 H 2.130536 0.000000 8 H 3.287105 2.886191 0.000000 9 H 3.917513 4.195841 2.520501 0.000000 10 H 3.394787 4.796605 4.091408 2.497311 0.000000 11 H 2.140384 4.174373 4.720599 4.313634 2.465280 12 H 1.101748 2.498611 4.199797 5.018043 4.313636 13 H 2.114468 1.799653 2.248842 4.199690 4.720456 14 H 3.303881 2.264115 1.799653 2.498663 4.174323 15 C 2.906741 2.828527 4.589675 4.219403 4.050718 16 C 3.500389 3.325598 4.246025 3.320617 3.616316 17 C 4.151278 4.589942 5.118676 3.523431 3.098367 18 O 4.045240 4.887978 5.860784 4.523553 3.348919 19 C 3.290982 3.989771 5.595724 4.880803 3.899535 20 H 2.843771 2.227684 4.588190 4.792543 4.825714 21 H 3.984180 3.350377 3.851695 3.015805 4.058237 22 O 3.682162 4.613838 6.454680 5.922873 4.622039 23 O 5.107572 5.600357 5.626770 3.571664 3.223639 11 12 13 14 15 11 H 0.000000 12 H 2.497314 0.000000 13 H 4.091343 2.520555 0.000000 14 H 4.796487 4.195730 2.886291 0.000000 15 C 3.616565 3.320883 4.246146 3.325028 0.000000 16 C 4.050638 4.219609 4.589932 2.828337 1.350497 17 C 3.899153 4.880684 5.595826 3.989860 2.304050 18 O 3.348672 4.523253 5.860714 4.887873 2.355952 19 C 3.098578 3.523292 5.118585 4.589529 1.496175 20 H 4.058712 3.016366 3.851846 3.349513 1.090082 21 H 4.825605 4.792903 4.588634 2.227657 2.218562 22 O 3.224092 3.571402 5.626557 5.599865 2.506141 23 O 4.621424 5.922667 6.454786 4.614176 3.505509 16 17 18 19 20 16 C 0.000000 17 C 1.496176 0.000000 18 O 2.355952 1.409759 0.000000 19 C 2.304049 2.273312 1.409760 0.000000 20 H 2.218559 3.379468 3.382138 2.266222 0.000000 21 H 1.090083 2.266221 3.382136 3.379468 2.764708 22 O 3.505509 3.405161 2.242837 1.217384 2.923523 23 O 2.506141 1.217384 2.242837 3.405162 4.565753 21 22 23 21 H 0.000000 22 O 4.565754 0.000000 23 O 2.923518 4.448619 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1942902 0.7627612 0.6034527 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4655829510 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.830791182632E-01 A.U. after 12 cycles Convg = 0.2963D-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 -0.001403516 0.000009356 0.000687018 2 6 -0.001403561 -0.000009319 0.000687057 3 6 -0.002382029 -0.000066387 0.001525838 4 6 -0.001333812 -0.000010585 0.000602484 5 6 -0.001333760 0.000010320 0.000602537 6 6 -0.002381971 0.000065948 0.001526056 7 1 0.000006791 -0.000013874 0.000102575 8 1 -0.000121288 -0.000002949 -0.000069658 9 1 -0.000292895 0.000007530 0.000204741 10 1 -0.000096909 0.000002526 0.000039818 11 1 -0.000096899 -0.000002552 0.000039821 12 1 -0.000292888 -0.000007594 0.000204774 13 1 -0.000121299 0.000003015 -0.000069680 14 1 0.000006762 0.000013855 0.000102596 15 6 0.002777245 -0.000003789 -0.002212836 16 6 0.002776819 0.000003984 -0.002212274 17 6 0.001357989 -0.000003797 -0.000742614 18 8 0.000790247 0.000000125 0.000065531 19 6 0.001358165 0.000004000 -0.000742917 20 1 0.000282245 -0.000006558 -0.000237167 21 1 0.000282131 0.000006565 -0.000237054 22 8 0.000810952 -0.000052876 0.000066777 23 8 0.000811481 0.000053058 0.000066579 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777245 RMS 0.000914918 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 5.69362 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.580678 0.761086 -0.476403 2 6 0 -2.580609 -0.761002 -0.476741 3 6 0 -1.687892 -1.408633 0.514228 4 6 0 -0.974493 -0.724515 1.424373 5 6 0 -0.974480 0.723916 1.424625 6 6 0 -1.687897 1.408361 0.514741 7 1 0 -2.308630 1.131825 -1.503210 8 1 0 -3.627913 -1.124878 -0.279468 9 1 0 -1.666802 -2.509657 0.480776 10 1 0 -0.349967 -1.232944 2.175436 11 1 0 -0.349918 1.232072 2.175842 12 1 0 -1.666788 2.509396 0.481667 13 1 0 -3.627988 1.124781 -0.278824 14 1 0 -2.308387 -1.131261 -1.503676 15 6 0 0.488437 0.675160 -1.316320 16 6 0 0.488542 -0.675148 -1.316287 17 6 0 1.505292 -1.136532 -0.320169 18 8 0 2.110575 0.000170 0.253324 19 6 0 1.505120 1.136750 -0.320231 20 1 0 -0.110225 1.381975 -1.891084 21 1 0 -0.110002 -1.382088 -1.891020 22 8 0 1.890384 2.224331 0.067949 23 8 0 1.890709 -2.224034 0.068080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522088 0.000000 3 C 2.546782 1.482696 0.000000 4 C 2.898239 2.489011 1.343621 0.000000 5 C 2.489008 2.898245 2.426014 1.448432 0.000000 6 C 1.482696 2.546783 2.816994 2.426013 1.343621 7 H 1.125074 2.170347 3.302923 3.714386 3.243233 8 H 2.166182 1.126129 2.115219 3.178679 3.655500 9 H 3.528332 2.193098 1.101734 2.134572 3.438918 10 H 3.998059 3.497504 2.140215 1.101194 2.187015 11 H 3.497502 3.998065 3.394769 2.187015 1.101193 12 H 2.193098 3.528331 3.918221 3.438918 2.134573 13 H 1.126130 2.166184 3.288022 3.655381 3.178606 14 H 2.170348 1.125075 2.129292 3.243175 3.714288 15 C 3.183129 3.490916 3.525550 3.407441 3.107294 16 C 3.491173 3.183064 2.936945 3.107109 3.407405 17 C 4.507828 4.106108 3.311598 3.059823 3.557364 18 O 4.808258 4.808283 4.059698 3.378486 3.378360 19 C 4.106003 4.507676 4.167808 3.557588 3.059962 20 H 2.913755 3.563077 4.007749 4.022004 3.489112 21 H 3.563507 2.913732 2.876744 3.488779 4.021949 22 O 4.735800 5.403580 5.118755 4.329330 3.507030 23 O 5.403767 4.736029 3.697338 3.506774 4.328964 6 7 8 9 10 6 C 0.000000 7 H 2.129297 0.000000 8 H 3.288119 2.886305 0.000000 9 H 3.918222 4.196253 2.518242 0.000000 10 H 3.394769 4.791757 4.096726 2.497183 0.000000 11 H 2.140216 4.169176 4.725358 4.313695 2.465015 12 H 1.101735 2.499880 4.199200 5.019054 4.313697 13 H 2.115211 1.799966 2.249659 4.199093 4.725218 14 H 3.302831 2.263086 1.799966 2.499932 4.169126 15 C 2.937140 2.840256 4.610806 4.244722 4.066465 16 C 3.525699 3.335306 4.268776 3.352665 3.634055 17 C 4.167734 4.592497 5.133379 3.548121 3.111161 18 O 4.059523 4.888295 5.871954 4.540875 3.356985 19 C 3.311541 3.993013 5.609336 4.898876 3.909623 20 H 2.877106 2.246332 4.610395 4.815958 4.840646 21 H 4.007997 3.362160 3.878009 3.052941 4.076259 22 O 3.697232 4.614524 6.464480 5.935877 4.627463 23 O 5.118614 5.600463 5.637740 3.592740 3.231692 11 12 13 14 15 11 H 0.000000 12 H 2.497186 0.000000 13 H 4.096662 2.518295 0.000000 14 H 4.791638 4.196143 2.886406 0.000000 15 C 3.634307 3.352935 4.268900 3.334738 0.000000 16 C 4.066383 4.244927 4.611062 2.840064 1.350308 17 C 3.909240 4.898757 5.609439 3.993101 2.304026 18 O 3.356737 4.540576 5.871885 4.888191 2.355998 19 C 3.111372 3.547985 5.133289 4.592085 1.496296 20 H 4.076741 3.053509 3.878169 3.361302 1.090109 21 H 4.840533 4.816314 4.610835 2.246295 2.218260 22 O 3.232143 3.592478 5.637526 5.599971 2.506310 23 O 4.626849 5.935672 6.464589 4.614864 3.505460 16 17 18 19 20 16 C 0.000000 17 C 1.496297 0.000000 18 O 2.355998 1.409735 0.000000 19 C 2.304026 2.273282 1.409736 0.000000 20 H 2.218258 3.379429 3.382281 2.266506 0.000000 21 H 1.090109 2.266505 3.382279 3.379430 2.764063 22 O 3.505460 3.405044 2.242707 1.217351 2.924006 23 O 2.506310 1.217351 2.242708 3.405045 4.565671 21 22 23 21 H 0.000000 22 O 4.565672 0.000000 23 O 2.924002 4.448364 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1916035 0.7571401 0.6006096 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8921288884 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.836611348093E-01 A.U. after 11 cycles Convg = 0.9759D-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 -0.001320243 0.000008513 0.000650246 2 6 -0.001320293 -0.000008478 0.000650285 3 6 -0.002214731 -0.000051407 0.001412780 4 6 -0.001367282 -0.000006792 0.000664301 5 6 -0.001367270 0.000006503 0.000664382 6 6 -0.002214694 0.000050997 0.001412993 7 1 0.000000505 -0.000012209 0.000095966 8 1 -0.000113268 -0.000002608 -0.000059778 9 1 -0.000265095 0.000006968 0.000184347 10 1 -0.000105549 0.000002136 0.000049696 11 1 -0.000105546 -0.000002166 0.000049704 12 1 -0.000265090 -0.000007027 0.000184379 13 1 -0.000113276 0.000002668 -0.000059800 14 1 0.000000478 0.000012192 0.000095984 15 6 0.002643354 -0.000001476 -0.002088920 16 6 0.002643015 0.000001677 -0.002088479 17 6 0.001292816 -0.000003347 -0.000713066 18 8 0.000757874 0.000000118 0.000034746 19 6 0.001292954 0.000003538 -0.000713319 20 1 0.000274081 -0.000006524 -0.000227182 21 1 0.000273989 0.000006533 -0.000227096 22 8 0.000796421 -0.000049639 0.000013969 23 8 0.000796852 0.000049828 0.000013865 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643354 RMS 0.000869874 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 5.95245 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587491 0.761078 -0.472999 2 6 0 -2.587422 -0.760994 -0.473337 3 6 0 -1.699303 -1.408851 0.521514 4 6 0 -0.981849 -0.724548 1.428083 5 6 0 -0.981836 0.723948 1.428334 6 6 0 -1.699307 1.408577 0.522027 7 1 0 -2.308369 1.131356 -1.498197 8 1 0 -3.635722 -1.125254 -0.282771 9 1 0 -1.682825 -2.510048 0.491854 10 1 0 -0.356919 -1.232824 2.178893 11 1 0 -0.356871 1.231950 2.179300 12 1 0 -1.682811 2.509784 0.492747 13 1 0 -3.635798 1.125161 -0.282128 14 1 0 -2.308127 -1.130792 -1.498662 15 6 0 0.502170 0.675077 -1.327254 16 6 0 0.502273 -0.675064 -1.327219 17 6 0 1.512033 -1.136517 -0.323882 18 8 0 2.113605 0.000171 0.253472 19 6 0 1.511862 1.136736 -0.323946 20 1 0 -0.093595 1.381683 -1.905320 21 1 0 -0.093377 -1.381795 -1.905250 22 8 0 1.893574 2.224207 0.067935 23 8 0 1.893899 -2.223910 0.068065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522073 0.000000 3 C 2.546866 1.482633 0.000000 4 C 2.898152 2.488893 1.343457 0.000000 5 C 2.488890 2.898157 2.426090 1.448496 0.000000 6 C 1.482633 2.546867 2.817428 2.426089 1.343456 7 H 1.125187 2.170068 3.301945 3.710411 3.238867 8 H 2.166385 1.126025 2.115897 3.182864 3.659308 9 H 3.528403 2.192961 1.101720 2.134455 3.439057 10 H 3.997953 3.497440 2.140067 1.101180 2.186965 11 H 3.497439 3.997958 3.394732 2.186964 1.101180 12 H 2.192962 3.528403 3.918775 3.439056 2.134456 13 H 1.126026 2.166387 3.288931 3.659192 3.182792 14 H 2.170070 1.125188 2.128166 3.238808 3.710312 15 C 3.206735 3.512414 3.550659 3.428286 3.130164 16 C 3.512669 3.206667 2.967017 3.129977 3.428249 17 C 4.519867 4.119331 3.331897 3.075475 3.570851 18 O 4.817369 4.817393 4.073752 3.389213 3.389087 19 C 4.119227 4.519715 4.184064 3.571076 3.075615 20 H 2.942144 3.586198 4.031736 4.041878 3.512099 21 H 3.586621 2.942113 2.910139 3.511761 4.041819 22 O 4.744818 5.411444 5.129679 4.337421 3.517022 23 O 5.411632 4.745048 3.712282 3.516768 4.337055 6 7 8 9 10 6 C 0.000000 7 H 2.128171 0.000000 8 H 3.289027 2.886419 0.000000 9 H 3.918775 4.196597 2.516248 0.000000 10 H 3.394732 4.787326 4.101452 2.497084 0.000000 11 H 2.140067 4.164427 4.729595 4.313720 2.464774 12 H 1.101720 2.501049 4.198665 5.019832 4.313721 13 H 2.115889 1.800259 2.250414 4.198558 4.729456 14 H 3.301854 2.262148 1.800258 2.501100 4.164376 15 C 2.967215 2.852462 4.631877 4.269470 4.083036 16 C 3.550807 3.345459 4.291450 3.383910 3.652688 17 C 4.183990 4.595403 5.147931 3.571993 3.125083 18 O 4.073577 4.888944 5.882933 4.557511 3.366157 19 C 3.331843 3.996631 5.622803 4.916360 3.920633 20 H 2.910507 2.265753 4.632932 4.839180 4.856520 21 H 4.031980 3.374582 3.904671 3.089564 4.095348 22 O 3.712175 4.615562 6.474179 5.948404 4.633781 23 O 5.129539 5.600897 5.648614 3.613091 3.240992 11 12 13 14 15 11 H 0.000000 12 H 2.497086 0.000000 13 H 4.101389 2.516301 0.000000 14 H 4.787207 4.196489 2.886518 0.000000 15 C 3.652942 3.384183 4.291578 3.344893 0.000000 16 C 4.082954 4.269676 4.632133 2.852267 1.350141 17 C 3.920250 4.916241 5.622908 3.996719 2.304007 18 O 3.365910 4.557213 5.882865 4.888841 2.356038 19 C 3.125296 3.571860 5.147843 4.594992 1.496407 20 H 4.095834 3.090137 3.904838 3.373730 1.090132 21 H 4.856403 4.839533 4.633368 2.265708 2.217990 22 O 3.241441 3.612831 5.648398 5.600405 2.506464 23 O 4.633168 5.948199 6.474292 4.615903 3.505417 16 17 18 19 20 16 C 0.000000 17 C 1.496408 0.000000 18 O 2.356038 1.409711 0.000000 19 C 2.304007 2.273253 1.409712 0.000000 20 H 2.217988 3.379396 3.382409 2.266767 0.000000 21 H 1.090132 2.266766 3.382408 3.379396 2.763478 22 O 3.505417 3.404932 2.242583 1.217320 2.924453 23 O 2.506464 1.217320 2.242583 3.404933 4.565598 21 22 23 21 H 0.000000 22 O 4.565599 0.000000 23 O 2.924449 4.448117 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888827 0.7515207 0.5977596 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3166948489 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.842144563683E-01 A.U. after 11 cycles Convg = 0.9209D-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 -0.001240304 0.000007719 0.000614467 2 6 -0.001240347 -0.000007690 0.000614502 3 6 -0.002062801 -0.000039596 0.001311341 4 6 -0.001392045 -0.000003803 0.000718205 5 6 -0.001392044 0.000003493 0.000718291 6 6 -0.002062778 0.000039214 0.001311544 7 1 -0.000004488 -0.000010696 0.000089703 8 1 -0.000105814 -0.000002251 -0.000051396 9 1 -0.000240321 0.000006205 0.000166138 10 1 -0.000112828 0.000001817 0.000058361 11 1 -0.000112829 -0.000001849 0.000058373 12 1 -0.000240318 -0.000006258 0.000166169 13 1 -0.000105821 0.000002305 -0.000051417 14 1 -0.000004515 0.000010679 0.000089719 15 6 0.002518295 0.000000295 -0.001974976 16 6 0.002518031 -0.000000088 -0.001974628 17 6 0.001232135 -0.000002807 -0.000686193 18 8 0.000723897 0.000000114 0.000010130 19 6 0.001232247 0.000002997 -0.000686401 20 1 0.000265441 -0.000006462 -0.000216965 21 1 0.000265368 0.000006473 -0.000216901 22 8 0.000780747 -0.000045976 -0.000034012 23 8 0.000781091 0.000046167 -0.000034052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518295 RMS 0.000828704 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 6.21128 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.594210 0.761071 -0.469626 2 6 0 -2.594141 -0.760987 -0.469964 3 6 0 -1.710461 -1.409023 0.528631 4 6 0 -0.989696 -0.724573 1.432245 5 6 0 -0.989683 0.723971 1.432497 6 6 0 -1.710465 1.408746 0.529145 7 1 0 -2.308412 1.130931 -1.493248 8 1 0 -3.643353 -1.125598 -0.285750 9 1 0 -1.698086 -2.510344 0.502358 10 1 0 -0.364674 -1.232715 2.183047 11 1 0 -0.364626 1.231839 2.183456 12 1 0 -1.698072 2.510077 0.503253 13 1 0 -3.643429 1.125508 -0.285107 14 1 0 -2.308172 -1.130368 -1.493711 15 6 0 0.515908 0.675003 -1.338112 16 6 0 0.516010 -0.674990 -1.338075 17 6 0 1.518785 -1.136502 -0.327636 18 8 0 2.116642 0.000171 0.253533 19 6 0 1.518615 1.136722 -0.327701 20 1 0 -0.076728 1.381422 -1.919653 21 1 0 -0.076514 -1.381532 -1.919579 22 8 0 1.896853 2.224090 0.067728 23 8 0 1.897180 -2.223792 0.067858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522058 0.000000 3 C 2.546927 1.482577 0.000000 4 C 2.898054 2.488769 1.343313 0.000000 5 C 2.488766 2.898059 2.426140 1.448544 0.000000 6 C 1.482576 2.546928 2.817769 2.426139 1.343313 7 H 1.125290 2.169816 3.301046 3.706807 3.234911 8 H 2.166571 1.125931 2.116510 3.186568 3.662682 9 H 3.528448 2.192846 1.101704 2.134358 3.439155 10 H 3.997836 3.497359 2.139934 1.101165 2.186911 11 H 3.497358 3.997840 3.394682 2.186911 1.101165 12 H 2.192847 3.528448 3.919201 3.439154 2.134358 13 H 1.125932 2.166573 3.289739 3.662567 3.186498 14 H 2.169818 1.125291 2.127152 3.234852 3.706708 15 C 3.230249 3.533858 3.575557 3.449715 3.153645 16 C 3.534111 3.230179 2.996760 3.153456 3.449677 17 C 4.531851 4.132485 3.351939 3.091820 3.584947 18 O 4.826392 4.826416 4.087570 3.400582 3.400456 19 C 4.132382 4.531700 4.200125 3.585172 3.091961 20 H 2.970712 3.609554 4.055830 4.062505 3.535908 21 H 3.609973 2.970675 2.943513 3.535566 4.062443 22 O 4.753822 5.419302 5.140492 4.346112 3.527753 23 O 5.419491 4.754053 3.727094 3.527501 4.345748 6 7 8 9 10 6 C 0.000000 7 H 2.127157 0.000000 8 H 3.289834 2.886527 0.000000 9 H 3.919201 4.196882 2.514497 0.000000 10 H 3.394682 4.783313 4.105626 2.497006 0.000000 11 H 2.139935 4.160124 4.733342 4.313715 2.464554 12 H 1.101704 2.502113 4.198186 5.020421 4.313717 13 H 2.116502 1.800529 2.251105 4.198080 4.733206 14 H 3.300955 2.261299 1.800528 2.502165 4.160073 15 C 2.996959 2.865087 4.652857 4.293662 4.100412 16 C 3.575704 3.356008 4.314016 3.414373 3.672188 17 C 4.200051 4.598624 5.162320 3.595079 3.140097 18 O 4.087395 4.889885 5.893702 4.573484 3.376384 19 C 3.351886 4.000584 5.636112 4.933281 3.932540 20 H 2.943885 2.285822 4.655706 4.862178 4.873272 21 H 4.056070 3.387566 3.931570 3.125618 4.115426 22 O 3.726988 4.616915 6.483767 5.960483 4.640968 23 O 5.140353 5.601627 5.659379 3.632746 3.251499 11 12 13 14 15 11 H 0.000000 12 H 2.497009 0.000000 13 H 4.105565 2.514549 0.000000 14 H 4.783194 4.196776 2.886626 0.000000 15 C 3.672444 3.414649 4.314146 3.355444 0.000000 16 C 4.100329 4.293868 4.653114 2.864890 1.349993 17 C 3.932157 4.933162 5.636219 4.000671 2.303991 18 O 3.376137 4.573187 5.893636 4.889782 2.356074 19 C 3.140311 3.594950 5.162232 4.598214 1.496508 20 H 4.115916 3.126195 3.931742 3.386718 1.090153 21 H 4.873152 4.862529 4.656139 2.285770 2.217748 22 O 3.251946 3.632487 5.659161 5.601136 2.506604 23 O 4.640356 5.960279 6.483884 4.617257 3.505379 16 17 18 19 20 16 C 0.000000 17 C 1.496509 0.000000 18 O 2.356074 1.409687 0.000000 19 C 2.303991 2.273224 1.409688 0.000000 20 H 2.217747 3.379367 3.382524 2.267004 0.000000 21 H 1.090154 2.267003 3.382523 3.379367 2.762954 22 O 3.505378 3.404824 2.242465 1.217291 2.924859 23 O 2.506604 1.217291 2.242465 3.404825 4.565532 21 22 23 21 H 0.000000 22 O 4.565532 0.000000 23 O 2.924855 4.447882 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861301 0.7459132 0.5949066 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7401723626 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.847414983452E-01 A.U. after 11 cycles Convg = 0.8617D-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=1.53D-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 -0.001163984 0.000006990 0.000579792 2 6 -0.001164020 -0.000006971 0.000579823 3 6 -0.001924585 -0.000030311 0.001220050 4 6 -0.001408764 -0.000001516 0.000763895 5 6 -0.001408771 0.000001190 0.000763979 6 6 -0.001924566 0.000029951 0.001220234 7 1 -0.000008384 -0.000009332 0.000083807 8 1 -0.000098871 -0.000001888 -0.000044315 9 1 -0.000218256 0.000005357 0.000149909 10 1 -0.000118859 0.000001561 0.000065813 11 1 -0.000118862 -0.000001596 0.000065826 12 1 -0.000218253 -0.000005405 0.000149938 13 1 -0.000098878 0.000001935 -0.000044334 14 1 -0.000008407 0.000009315 0.000083821 15 6 0.002400569 0.000001633 -0.001869073 16 6 0.002400367 -0.000001419 -0.001868809 17 6 0.001175338 -0.000002219 -0.000661267 18 8 0.000689432 0.000000111 -0.000009840 19 6 0.001175428 0.000002402 -0.000661435 20 1 0.000256450 -0.000006368 -0.000206688 21 1 0.000256394 0.000006382 -0.000206642 22 8 0.000764609 -0.000042123 -0.000077245 23 8 0.000764875 0.000042319 -0.000077239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400569 RMS 0.000790770 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 6.47011 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600821 0.761064 -0.466295 2 6 0 -2.600752 -0.760980 -0.466632 3 6 0 -1.721375 -1.409156 0.535588 4 6 0 -0.998005 -0.724592 1.436844 5 6 0 -0.997992 0.723987 1.437096 6 6 0 -1.721379 1.408878 0.536104 7 1 0 -2.308721 1.130551 -1.488373 8 1 0 -3.650802 -1.125908 -0.288442 9 1 0 -1.712627 -2.510564 0.512313 10 1 0 -0.373191 -1.232616 2.187874 11 1 0 -0.373143 1.231737 2.188283 12 1 0 -1.712612 2.510293 0.513211 13 1 0 -3.650880 1.125821 -0.287801 14 1 0 -2.308482 -1.129988 -1.488835 15 6 0 0.529636 0.674939 -1.348885 16 6 0 0.529737 -0.674924 -1.348847 17 6 0 1.525543 -1.136487 -0.331429 18 8 0 2.119674 0.000172 0.253519 19 6 0 1.525373 1.136709 -0.331495 20 1 0 -0.059683 1.381190 -1.934023 21 1 0 -0.059473 -1.381299 -1.933946 22 8 0 1.900218 2.223981 0.067329 23 8 0 1.900546 -2.223682 0.067459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522044 0.000000 3 C 2.546969 1.482526 0.000000 4 C 2.897952 2.488642 1.343188 0.000000 5 C 2.488640 2.897956 2.426170 1.448579 0.000000 6 C 1.482525 2.546970 2.818034 2.426169 1.343187 7 H 1.125383 2.169590 3.300228 3.703568 3.231358 8 H 2.166739 1.125846 2.117061 3.189827 3.665651 9 H 3.528471 2.192748 1.101688 2.134276 3.439222 10 H 3.997713 3.497267 2.139817 1.101149 2.186856 11 H 3.497265 3.997717 3.394621 2.186856 1.101149 12 H 2.192749 3.528471 3.919523 3.439221 2.134277 13 H 1.125847 2.166741 3.290451 3.665538 3.189758 14 H 2.169592 1.125384 2.126245 3.231299 3.703469 15 C 3.253635 3.555216 3.600241 3.471693 3.177695 16 C 3.555468 3.253563 3.026169 3.177505 3.471655 17 C 4.543761 4.145551 3.371727 3.108817 3.599622 18 O 4.835303 4.835328 4.101149 3.412545 3.412420 19 C 4.145449 4.543610 4.215997 3.599847 3.108958 20 H 2.999360 3.633064 4.079979 4.083811 3.560448 21 H 3.633479 2.999318 2.976792 3.560103 4.083745 22 O 4.762796 5.427138 5.151202 4.355381 3.539190 23 O 5.427329 4.763028 3.741778 3.538938 4.355017 6 7 8 9 10 6 C 0.000000 7 H 2.126251 0.000000 8 H 3.290545 2.886628 0.000000 9 H 3.919524 4.197116 2.512968 0.000000 10 H 3.394621 4.779710 4.109290 2.496946 0.000000 11 H 2.139817 4.156260 4.736635 4.313689 2.464354 12 H 1.101688 2.503073 4.197760 5.020857 4.313690 13 H 2.117053 1.800774 2.251729 4.197655 4.736501 14 H 3.300138 2.260539 1.800773 2.503123 4.156209 15 C 3.026370 2.878073 4.673719 4.317317 4.118559 16 C 3.600388 3.366905 4.336445 3.444080 3.692519 17 C 4.215922 4.602125 5.176534 3.617420 3.156156 18 O 4.100975 4.891076 5.904251 4.588823 3.387606 19 C 3.371676 4.004832 5.649254 4.949672 3.945309 20 H 2.977168 2.306424 4.678634 4.884929 4.890839 21 H 4.080216 3.401035 3.958605 3.161066 4.136415 22 O 3.741672 4.618545 6.493239 5.972149 4.648996 23 O 5.151064 5.602625 5.670030 3.651740 3.263165 11 12 13 14 15 11 H 0.000000 12 H 2.496948 0.000000 13 H 4.109230 2.513019 0.000000 14 H 4.779590 4.197011 2.886727 0.000000 15 C 3.692776 3.444358 4.336577 3.366342 0.000000 16 C 4.118475 4.317522 4.673977 2.877875 1.349862 17 C 3.944927 4.949553 5.649362 4.004919 2.303977 18 O 3.387360 4.588526 5.904186 4.890974 2.356105 19 C 3.156370 3.617293 5.176448 4.601716 1.496598 20 H 4.136908 3.161646 3.958782 3.400191 1.090172 21 H 4.890718 4.885278 4.679065 2.306365 2.217534 22 O 3.263612 3.651483 5.669811 5.602134 2.506729 23 O 4.648384 5.971945 6.493358 4.618888 3.505342 16 17 18 19 20 16 C 0.000000 17 C 1.496599 0.000000 18 O 2.356105 1.409663 0.000000 19 C 2.303977 2.273196 1.409664 0.000000 20 H 2.217533 3.379342 3.382625 2.267217 0.000000 21 H 1.090172 2.267216 3.382624 3.379342 2.762489 22 O 3.505342 3.404723 2.242355 1.217263 2.925221 23 O 2.506729 1.217263 2.242356 3.404724 4.565471 21 22 23 21 H 0.000000 22 O 4.565472 0.000000 23 O 2.925218 4.447663 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1833498 0.7403263 0.5920535 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1633811057 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.852442898278E-01 A.U. after 11 cycles Convg = 0.8446D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=3.65D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.59D-04 Max=7.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.43D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.89D-06 Max=5.79D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.56D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.18D-07 Max=8.44D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.36D-08 Max=1.42D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.49D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001091484 0.000006333 0.000546324 2 6 -0.001091515 -0.000006327 0.000546349 3 6 -0.001798713 -0.000023022 0.001137727 4 6 -0.001418089 0.000000147 0.000801305 5 6 -0.001418096 -0.000000484 0.000801385 6 6 -0.001798687 0.000022679 0.001137883 7 1 -0.000011332 -0.000008110 0.000078297 8 1 -0.000092399 -0.000001529 -0.000038379 9 1 -0.000198620 0.000004509 0.000135477 10 1 -0.000123721 0.000001364 0.000072061 11 1 -0.000123723 -0.000001400 0.000072073 12 1 -0.000198617 -0.000004553 0.000135502 13 1 -0.000092404 0.000001571 -0.000038393 14 1 -0.000011349 0.000008096 0.000078309 15 6 0.002289054 0.000002635 -0.001769801 16 6 0.002288909 -0.000002414 -0.001769609 17 6 0.001121928 -0.000001614 -0.000637732 18 8 0.000655366 0.000000107 -0.000026309 19 6 0.001121996 0.000001791 -0.000637860 20 1 0.000247222 -0.000006246 -0.000196482 21 1 0.000247179 0.000006263 -0.000196447 22 8 0.000748447 -0.000038253 -0.000115861 23 8 0.000748648 0.000038454 -0.000115822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289054 RMS 0.000755561 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 6.72894 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.607312 0.761057 -0.463011 2 6 0 -2.607243 -0.760973 -0.463349 3 6 0 -1.732057 -1.409259 0.542395 4 6 0 -1.006746 -0.724605 1.441856 5 6 0 -1.006733 0.723998 1.442109 6 6 0 -1.732061 1.408978 0.542911 7 1 0 -2.309254 1.130212 -1.483580 8 1 0 -3.658070 -1.126185 -0.290887 9 1 0 -1.726492 -2.510723 0.521753 10 1 0 -0.382425 -1.232527 2.193341 11 1 0 -0.382377 1.231645 2.193751 12 1 0 -1.726477 2.510450 0.522653 13 1 0 -3.658148 1.126101 -0.290246 14 1 0 -2.309016 -1.129650 -1.484041 15 6 0 0.543339 0.674881 -1.359565 16 6 0 0.543439 -0.674865 -1.359526 17 6 0 1.532301 -1.136473 -0.335258 18 8 0 2.122693 0.000172 0.253435 19 6 0 1.532131 1.136696 -0.335325 20 1 0 -0.042514 1.380987 -1.948378 21 1 0 -0.042306 -1.381094 -1.948298 22 8 0 1.903664 2.223880 0.066743 23 8 0 1.903993 -2.223580 0.066873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522030 0.000000 3 C 2.546995 1.482480 0.000000 4 C 2.897848 2.488518 1.343078 0.000000 5 C 2.488516 2.897852 2.426183 1.448602 0.000000 6 C 1.482480 2.546997 2.818237 2.426182 1.343077 7 H 1.125466 2.169389 3.299491 3.700682 3.228193 8 H 2.166888 1.125771 2.117550 3.192677 3.668248 9 H 3.528477 2.192664 1.101672 2.134208 3.439263 10 H 3.997587 3.497168 2.139711 1.101132 2.186801 11 H 3.497166 3.997591 3.394553 2.186800 1.101131 12 H 2.192664 3.528478 3.919763 3.439262 2.134208 13 H 1.125772 2.166890 3.291074 3.668136 3.192608 14 H 2.169391 1.125467 2.125442 3.228133 3.700583 15 C 3.276863 3.576457 3.624709 3.494178 3.202267 16 C 3.576708 3.276790 3.055244 3.202076 3.494140 17 C 4.555582 4.158513 3.391270 3.126424 3.614841 18 O 4.844087 4.844111 4.114497 3.425059 3.424934 19 C 4.158412 4.555431 4.231689 3.615066 3.126567 20 H 3.028005 3.656657 4.104141 4.105721 3.585632 21 H 3.657068 3.027958 3.009917 3.585285 4.105654 22 O 4.771728 5.434945 5.161822 4.365202 3.551294 23 O 5.435136 4.771960 3.756340 3.551043 4.364838 6 7 8 9 10 6 C 0.000000 7 H 2.125448 0.000000 8 H 3.291168 2.886720 0.000000 9 H 3.919763 4.197307 2.511638 0.000000 10 H 3.394552 4.776500 4.112487 2.496900 0.000000 11 H 2.139712 4.152819 4.739510 4.313646 2.464172 12 H 1.101672 2.503928 4.197382 5.021173 4.313647 13 H 2.117542 1.800993 2.252286 4.197277 4.739377 14 H 3.299401 2.259862 1.800993 2.503978 4.152767 15 C 3.055447 2.891365 4.694438 4.340457 4.137437 16 C 3.624854 3.378099 4.358711 3.473064 3.713634 17 C 4.231614 4.605871 5.190571 3.639060 3.173203 18 O 4.114323 4.892480 5.914574 4.603565 3.399764 19 C 3.391221 4.009335 5.662225 4.965568 3.958900 20 H 3.010294 2.327452 4.701642 4.907417 4.909158 21 H 4.104376 3.414920 3.985692 3.195888 4.158236 22 O 3.756234 4.620421 6.502594 5.983439 4.657829 23 O 5.161684 5.603862 5.680564 3.670121 3.275937 11 12 13 14 15 11 H 0.000000 12 H 2.496902 0.000000 13 H 4.112427 2.511688 0.000000 14 H 4.776380 4.197202 2.886818 0.000000 15 C 3.713892 3.473345 4.358846 3.377537 0.000000 16 C 4.137354 4.340662 4.694697 2.891165 1.349746 17 C 3.958518 4.965450 5.662334 4.009422 2.303965 18 O 3.399519 4.603269 5.914510 4.892378 2.356132 19 C 3.173418 3.638936 5.190486 4.605462 1.496680 20 H 4.158731 3.196469 3.985872 3.414079 1.090188 21 H 4.909035 4.907764 4.702072 2.327387 2.217345 22 O 3.276382 3.669864 5.680345 5.603371 2.506838 23 O 4.657218 5.983234 6.502715 4.620764 3.505307 16 17 18 19 20 16 C 0.000000 17 C 1.496681 0.000000 18 O 2.356132 1.409640 0.000000 19 C 2.303964 2.273169 1.409641 0.000000 20 H 2.217344 3.379320 3.382713 2.267405 0.000000 21 H 1.090188 2.267405 3.382713 3.379320 2.762081 22 O 3.505307 3.404628 2.242255 1.217237 2.925541 23 O 2.506838 1.217237 2.242255 3.404629 4.565416 21 22 23 21 H 0.000000 22 O 4.565417 0.000000 23 O 2.925538 4.447460 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1805471 0.7347669 0.5892024 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5870610809 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.857245425702E-01 A.U. after 11 cycles Convg = 0.7652D-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=7.57D-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=8.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.34D-08 Max=1.36D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001022918 0.000005760 0.000514158 2 6 -0.001022936 -0.000005764 0.000514175 3 6 -0.001684000 -0.000017294 0.001063347 4 6 -0.001420606 0.000001282 0.000830575 5 6 -0.001420601 -0.000001629 0.000830638 6 6 -0.001683967 0.000016968 0.001063477 7 1 -0.000013467 -0.000007031 0.000073178 8 1 -0.000086356 -0.000001186 -0.000033447 9 1 -0.000181166 0.000003718 0.000122673 10 1 -0.000127497 0.000001218 0.000077139 11 1 -0.000127497 -0.000001255 0.000077149 12 1 -0.000181160 -0.000003758 0.000122694 13 1 -0.000086362 0.000001222 -0.000033457 14 1 -0.000013480 0.000007018 0.000073190 15 6 0.002182913 0.000003367 -0.001676110 16 6 0.002182809 -0.000003138 -0.001675970 17 6 0.001071503 -0.000001012 -0.000615189 18 8 0.000622342 0.000000101 -0.000040124 19 6 0.001071555 0.000001194 -0.000615290 20 1 0.000237855 -0.000006101 -0.000186437 21 1 0.000237824 0.000006120 -0.000186415 22 8 0.000732531 -0.000034485 -0.000150005 23 8 0.000732680 0.000034684 -0.000149947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182913 RMS 0.000722654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 6.98777 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.613676 0.761051 -0.459783 2 6 0 -2.613608 -0.760966 -0.460121 3 6 0 -1.742520 -1.409337 0.549060 4 6 0 -1.015888 -0.724613 1.447257 5 6 0 -1.015875 0.724004 1.447511 6 6 0 -1.742524 1.409054 0.549578 7 1 0 -2.309974 1.129913 -1.478873 8 1 0 -3.665158 -1.126430 -0.293121 9 1 0 -1.739734 -2.510836 0.530714 10 1 0 -0.392331 -1.232445 2.199410 11 1 0 -0.392283 1.231561 2.199821 12 1 0 -1.739719 2.510560 0.531615 13 1 0 -3.665237 1.126348 -0.292481 14 1 0 -2.309736 -1.129352 -1.479333 15 6 0 0.557004 0.674830 -1.370143 16 6 0 0.557105 -0.674812 -1.370104 17 6 0 1.539056 -1.136459 -0.339121 18 8 0 2.125693 0.000173 0.253286 19 6 0 1.538886 1.136683 -0.339188 20 1 0 -0.025266 1.380811 -1.962674 21 1 0 -0.025060 -1.380916 -1.962592 22 8 0 1.907191 2.223789 0.065974 23 8 0 1.907520 -2.223487 0.066104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522017 0.000000 3 C 2.547010 1.482438 0.000000 4 C 2.897745 2.488397 1.342981 0.000000 5 C 2.488396 2.897748 2.426184 1.448617 0.000000 6 C 1.482438 2.547011 2.818391 2.426183 1.342981 7 H 1.125539 2.169211 3.298834 3.698129 3.225396 8 H 2.167020 1.125705 2.117981 3.195154 3.670506 9 H 3.528470 2.192590 1.101655 2.134150 3.439284 10 H 3.997463 3.497066 2.139616 1.101114 2.186745 11 H 3.497065 3.997466 3.394480 2.186745 1.101114 12 H 2.192590 3.528470 3.919936 3.439284 2.134150 13 H 1.125706 2.167022 3.291615 3.670395 3.195086 14 H 2.169213 1.125540 2.124737 3.225335 3.698030 15 C 3.299910 3.597559 3.648960 3.517126 3.227312 16 C 3.597810 3.299835 3.083990 3.227121 3.517087 17 C 4.567306 4.171360 3.410582 3.144598 3.630571 18 O 4.852733 4.852757 4.127623 3.438083 3.437957 19 C 4.171260 4.567155 4.247214 3.630796 3.144741 20 H 3.056574 3.680270 4.128280 4.128168 3.611379 21 H 3.680678 3.056524 3.042840 3.611031 4.128099 22 O 4.780613 5.442716 5.172365 4.375546 3.564030 23 O 5.442907 4.780845 3.770793 3.563779 4.375183 6 7 8 9 10 6 C 0.000000 7 H 2.124742 0.000000 8 H 3.291708 2.886800 0.000000 9 H 3.919936 4.197459 2.510487 0.000000 10 H 3.394479 4.773663 4.115259 2.496863 0.000000 11 H 2.139617 4.149778 4.742004 4.313592 2.464006 12 H 1.101656 2.504683 4.197047 5.021396 4.313593 13 H 2.117973 1.801188 2.252778 4.196942 4.741872 14 H 3.298744 2.259266 1.801187 2.504733 4.149726 15 C 3.084193 2.904907 4.714994 4.363110 4.157000 16 C 3.649105 3.389543 4.380794 3.501365 3.735480 17 C 4.247139 4.609827 5.204427 3.660052 3.191176 18 O 4.127450 4.894060 5.924673 4.617754 3.412798 19 C 3.410534 4.014056 5.675022 4.981011 3.973266 20 H 3.043219 2.348808 4.724667 4.929634 4.928163 21 H 4.128513 3.429152 4.012756 3.230077 4.180813 22 O 3.770688 4.622509 6.511834 5.994390 4.667430 23 O 5.172227 5.605310 5.690986 3.687939 3.289753 11 12 13 14 15 11 H 0.000000 12 H 2.496865 0.000000 13 H 4.115200 2.510537 0.000000 14 H 4.773543 4.197355 2.886899 0.000000 15 C 3.735738 3.501646 4.380930 3.388982 0.000000 16 C 4.156916 4.363316 4.715254 2.904705 1.349641 17 C 3.972884 4.980892 5.675133 4.014142 2.303953 18 O 3.412553 4.617458 5.924610 4.893958 2.356156 19 C 3.191391 3.659929 5.204343 4.609418 1.496753 20 H 4.181308 3.230659 4.012939 3.428314 1.090202 21 H 4.928039 4.929981 4.725097 2.348738 2.217180 22 O 3.290197 3.687683 5.690766 5.604819 2.506932 23 O 4.666819 5.994185 6.511959 4.622852 3.505273 16 17 18 19 20 16 C 0.000000 17 C 1.496754 0.000000 18 O 2.356155 1.409617 0.000000 19 C 2.303952 2.273142 1.409618 0.000000 20 H 2.217178 3.379301 3.382790 2.267571 0.000000 21 H 1.090202 2.267570 3.382789 3.379301 2.761727 22 O 3.505273 3.404539 2.242164 1.217211 2.925818 23 O 2.506932 1.217211 2.242164 3.404540 4.565366 21 22 23 21 H 0.000000 22 O 4.565366 0.000000 23 O 2.925816 4.447276 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1777284 0.7292407 0.5863545 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0118650372 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.861837023848E-01 A.U. after 11 cycles Convg = 0.6472D-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 -0.000958318 0.000005263 0.000483359 2 6 -0.000958323 -0.000005280 0.000483371 3 6 -0.001579359 -0.000012773 0.000995995 4 6 -0.001416868 0.000001968 0.000851988 5 6 -0.001416856 -0.000002320 0.000852038 6 6 -0.001579309 0.000012464 0.000996094 7 1 -0.000014918 -0.000006080 0.000068450 8 1 -0.000080711 -0.000000861 -0.000029389 9 1 -0.000165672 0.000003017 0.000111344 10 1 -0.000130258 0.000001116 0.000081096 11 1 -0.000130256 -0.000001154 0.000081104 12 1 -0.000165666 -0.000003053 0.000111361 13 1 -0.000080718 0.000000892 -0.000029394 14 1 -0.000014925 0.000006069 0.000068462 15 6 0.002081481 0.000003895 -0.001587209 16 6 0.002081416 -0.000003661 -0.001587117 17 6 0.001023768 -0.000000431 -0.000593350 18 8 0.000590796 0.000000100 -0.000051908 19 6 0.001023804 0.000000603 -0.000593414 20 1 0.000228431 -0.000005937 -0.000176616 21 1 0.000228410 0.000005958 -0.000176603 22 8 0.000716975 -0.000030876 -0.000179865 23 8 0.000717077 0.000031081 -0.000179796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081481 RMS 0.000691695 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 = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 7.24661 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.619910 0.761044 -0.456614 2 6 0 -2.619842 -0.760960 -0.456952 3 6 0 -1.752783 -1.409394 0.555597 4 6 0 -1.025401 -0.724618 1.453018 5 6 0 -1.025388 0.724006 1.453272 6 6 0 -1.752787 1.409110 0.556115 7 1 0 -2.310844 1.129652 -1.474253 8 1 0 -3.672072 -1.126643 -0.295182 9 1 0 -1.752406 -2.510912 0.539234 10 1 0 -0.402860 -1.232372 2.206039 11 1 0 -0.402811 1.231484 2.206450 12 1 0 -1.752390 2.510633 0.540136 13 1 0 -3.672151 1.126564 -0.294542 14 1 0 -2.310607 -1.129091 -1.474712 15 6 0 0.570621 0.674784 -1.380612 16 6 0 0.570721 -0.674765 -1.380572 17 6 0 1.545805 -1.136445 -0.343013 18 8 0 2.128674 0.000173 0.253076 19 6 0 1.545636 1.136670 -0.343081 20 1 0 -0.007979 1.380659 -1.976875 21 1 0 -0.007774 -1.380763 -1.976792 22 8 0 1.910798 2.223706 0.065028 23 8 0 1.911127 -2.223404 0.065159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522004 0.000000 3 C 2.547015 1.482401 0.000000 4 C 2.897645 2.488282 1.342896 0.000000 5 C 2.488281 2.897648 2.426175 1.448624 0.000000 6 C 1.482401 2.547016 2.818504 2.426174 1.342896 7 H 1.125603 2.169054 3.298254 3.695889 3.222941 8 H 2.167134 1.125647 2.118358 3.197295 3.672456 9 H 3.528452 2.192525 1.101639 2.134101 3.439291 10 H 3.997342 3.496964 2.139530 1.101096 2.186690 11 H 3.496963 3.997345 3.394404 2.186690 1.101095 12 H 2.192525 3.528453 3.920058 3.439290 2.134101 13 H 1.125648 2.167136 3.292080 3.672346 3.197228 14 H 2.169056 1.125604 2.124121 3.222881 3.695789 15 C 3.322755 3.618503 3.672998 3.540491 3.252779 16 C 3.618753 3.322679 3.112411 3.252588 3.540452 17 C 4.578925 4.184087 3.429677 3.163295 3.646773 18 O 4.861238 4.861261 4.140544 3.451575 3.451450 19 C 4.183988 4.578774 4.262585 3.646998 3.163437 20 H 3.085012 3.703853 4.152367 4.151085 3.637612 21 H 3.704259 3.084959 3.075528 3.637264 4.151016 22 O 4.789447 5.450449 5.182847 4.386388 3.577360 23 O 5.450640 4.789679 3.785153 3.577110 4.386024 6 7 8 9 10 6 C 0.000000 7 H 2.124127 0.000000 8 H 3.292173 2.886870 0.000000 9 H 3.920058 4.197581 2.509496 0.000000 10 H 3.394404 4.771174 4.117649 2.496834 0.000000 11 H 2.139531 4.147111 4.744153 4.313530 2.463856 12 H 1.101640 2.505343 4.196751 5.021545 4.313531 13 H 2.118351 1.801357 2.253207 4.196646 4.744022 14 H 3.298164 2.258743 1.801357 2.505393 4.147058 15 C 3.112615 2.918649 4.735372 4.385307 4.177197 16 C 3.673143 3.401192 4.402676 3.529024 3.758000 17 C 4.262510 4.613961 5.218105 3.680450 3.210009 18 O 4.140371 4.895784 5.934556 4.631437 3.426644 19 C 3.429631 4.018959 5.687649 4.996039 3.988358 20 H 3.075906 2.370405 4.747656 4.951581 4.947790 21 H 4.152599 3.443670 4.039737 3.263643 4.204068 22 O 3.785048 4.624781 6.520968 6.005043 4.677757 23 O 5.182708 5.606943 5.701302 3.705251 3.304549 11 12 13 14 15 11 H 0.000000 12 H 2.496835 0.000000 13 H 4.117590 2.509546 0.000000 14 H 4.771054 4.197477 2.886969 0.000000 15 C 3.758258 3.529306 4.402814 3.400631 0.000000 16 C 4.177113 4.385513 4.735632 2.918445 1.349548 17 C 3.987976 4.995921 5.687761 4.019043 2.303941 18 O 3.426399 4.631141 5.934493 4.895681 2.356176 19 C 3.210224 3.680329 5.218023 4.613553 1.496818 20 H 4.204563 3.264223 4.039922 3.442835 1.090214 21 H 4.947666 4.951927 4.748086 2.370330 2.217035 22 O 3.304993 3.704996 5.701082 5.606452 2.507012 23 O 4.677145 6.004837 6.521094 4.625123 3.505240 16 17 18 19 20 16 C 0.000000 17 C 1.496819 0.000000 18 O 2.356176 1.409595 0.000000 19 C 2.303941 2.273115 1.409596 0.000000 20 H 2.217034 3.379284 3.382854 2.267715 0.000000 21 H 1.090214 2.267715 3.382854 3.379284 2.761422 22 O 3.505239 3.404458 2.242082 1.217187 2.926055 23 O 2.507013 1.217187 2.242082 3.404459 4.565320 21 22 23 21 H 0.000000 22 O 4.565320 0.000000 23 O 2.926053 4.447110 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1749004 0.7237518 0.5835104 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4383543924 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.866229888379E-01 A.U. after 11 cycles Convg = 0.6053D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.91D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.31D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.36D-04 Max=7.57D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.41D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.55D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.40D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=1.19D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897667 0.000004843 0.000453989 2 6 -0.000897660 -0.000004869 0.000453992 3 6 -0.001483759 -0.000009188 0.000934817 4 6 -0.001407409 0.000002298 0.000865957 5 6 -0.001407378 -0.000002652 0.000865987 6 6 -0.001483699 0.000008890 0.000934888 7 1 -0.000015804 -0.000005254 0.000064100 8 1 -0.000075435 -0.000000560 -0.000026079 9 1 -0.000151932 0.000002419 0.000101338 10 1 -0.000132084 0.000001049 0.000084002 11 1 -0.000132079 -0.000001088 0.000084006 12 1 -0.000151922 -0.000002452 0.000101350 13 1 -0.000075444 0.000000586 -0.000026078 14 1 -0.000015805 0.000005244 0.000064111 15 6 0.001984243 0.000004257 -0.001502503 16 6 0.001984204 -0.000004019 -0.001502448 17 6 0.000978442 0.000000099 -0.000571982 18 8 0.000561017 0.000000096 -0.000062099 19 6 0.000978472 0.000000075 -0.000572034 20 1 0.000219015 -0.000005758 -0.000167058 21 1 0.000219001 0.000005782 -0.000167052 22 8 0.000701805 -0.000027504 -0.000205633 23 8 0.000701879 0.000027708 -0.000205570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984243 RMS 0.000662378 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 = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 7.50545 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.626014 0.761038 -0.453508 2 6 0 -2.625946 -0.760954 -0.453845 3 6 0 -1.762863 -1.409436 0.562015 4 6 0 -1.035257 -0.724620 1.459110 5 6 0 -1.035243 0.724006 1.459365 6 6 0 -1.762866 1.409150 0.562533 7 1 0 -2.311832 1.129425 -1.469719 8 1 0 -3.678818 -1.126827 -0.297102 9 1 0 -1.764563 -2.510961 0.547354 10 1 0 -0.413965 -1.232305 2.213182 11 1 0 -0.413916 1.231414 2.213593 12 1 0 -1.764546 2.510680 0.548257 13 1 0 -3.678898 1.126750 -0.296461 14 1 0 -2.311594 -1.128865 -1.470177 15 6 0 0.584179 0.674743 -1.390965 16 6 0 0.584279 -0.674722 -1.390924 17 6 0 1.552548 -1.136431 -0.346932 18 8 0 2.131635 0.000174 0.252806 19 6 0 1.552378 1.136657 -0.347000 20 1 0 0.009315 1.380531 -1.990951 21 1 0 0.009520 -1.380632 -1.990867 22 8 0 1.914485 2.223633 0.063914 23 8 0 1.914816 -2.223330 0.064045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521992 0.000000 3 C 2.547013 1.482367 0.000000 4 C 2.897550 2.488174 1.342820 0.000000 5 C 2.488173 2.897553 2.426158 1.448626 0.000000 6 C 1.482367 2.547014 2.818586 2.426157 1.342820 7 H 1.125658 2.168917 3.297745 3.693937 3.220804 8 H 2.167232 1.125598 2.118686 3.199136 3.674132 9 H 3.528427 2.192465 1.101623 2.134058 3.439285 10 H 3.997225 3.496864 2.139452 1.101077 2.186636 11 H 3.496864 3.997228 3.394328 2.186636 1.101077 12 H 2.192465 3.528428 3.920140 3.439285 2.134058 13 H 1.125599 2.167234 3.292478 3.674022 3.199069 14 H 2.168919 1.125659 2.123589 3.220742 3.693835 15 C 3.345387 3.639275 3.696828 3.564227 3.278617 16 C 3.639524 3.345309 3.140517 3.278427 3.564188 17 C 4.590439 4.196692 3.448574 3.182469 3.663413 18 O 4.869601 4.869625 4.153279 3.465501 3.465376 19 C 4.196594 4.590287 4.277818 3.663638 3.182612 20 H 3.113272 3.727365 4.176382 4.174411 3.664260 21 H 3.727769 3.113216 3.107954 3.663913 4.174342 22 O 4.798234 5.458145 5.193284 4.397698 3.591248 23 O 5.458337 4.798465 3.799437 3.590998 4.397334 6 7 8 9 10 6 C 0.000000 7 H 2.123595 0.000000 8 H 3.292570 2.886928 0.000000 9 H 3.920140 4.197677 2.508646 0.000000 10 H 3.394327 4.769006 4.119698 2.496810 0.000000 11 H 2.139452 4.144788 4.745995 4.313464 2.463719 12 H 1.101624 2.505915 4.196489 5.021641 4.313464 13 H 2.118678 1.801502 2.253577 4.196384 4.745865 14 H 3.297655 2.258290 1.801502 2.505966 4.144735 15 C 3.140721 2.932544 4.755558 4.407082 4.197975 16 C 3.696972 3.413006 4.424346 3.556086 3.781133 17 C 4.277742 4.618245 5.231611 3.700311 3.229635 18 O 4.153105 4.897621 5.944231 4.644665 3.441243 19 C 3.448529 4.024012 5.700111 5.010697 4.004125 20 H 3.108331 2.392166 4.770565 4.973262 4.967978 21 H 4.176612 3.458418 4.066582 3.296601 4.227927 22 O 3.799332 4.627211 6.530004 6.015438 4.688768 23 O 5.193144 5.608738 5.711521 3.722115 3.320262 11 12 13 14 15 11 H 0.000000 12 H 2.496811 0.000000 13 H 4.119640 2.508695 0.000000 14 H 4.768885 4.197573 2.887027 0.000000 15 C 3.781390 3.556368 4.424485 3.412445 0.000000 16 C 4.197891 4.407287 4.755820 2.932338 1.349465 17 C 4.003743 5.010578 5.700224 4.024094 2.303930 18 O 3.440998 4.644368 5.944170 4.897518 2.356193 19 C 3.229849 3.700190 5.231530 4.617835 1.496876 20 H 4.228421 3.297180 4.066769 3.457585 1.090224 21 H 4.967853 4.973607 4.770995 2.392086 2.216909 22 O 3.320704 3.721862 5.711301 5.608247 2.507079 23 O 4.688156 6.015231 6.530132 4.627551 3.505206 16 17 18 19 20 16 C 0.000000 17 C 1.496877 0.000000 18 O 2.356193 1.409574 0.000000 19 C 2.303930 2.273089 1.409574 0.000000 20 H 2.216908 3.379270 3.382909 2.267839 0.000000 21 H 1.090224 2.267839 3.382908 3.379269 2.761163 22 O 3.505206 3.404384 2.242010 1.217164 2.926254 23 O 2.507080 1.217164 2.242010 3.404384 4.565277 21 22 23 21 H 0.000000 22 O 4.565277 0.000000 23 O 2.926253 4.446963 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1720703 0.7183033 0.5806701 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8669978948 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.870434279503E-01 A.U. after 11 cycles Convg = 0.5993D-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 -0.000840901 0.000004494 0.000426085 2 6 -0.000840878 -0.000004530 0.000426077 3 6 -0.001396260 -0.000006316 0.000879032 4 6 -0.001392716 0.000002340 0.000872964 5 6 -0.001392675 -0.000002694 0.000872976 6 6 -0.001396178 0.000006032 0.000879072 7 1 -0.000016234 -0.000004542 0.000060107 8 1 -0.000070503 -0.000000288 -0.000023396 9 1 -0.000139738 0.000001928 0.000092502 10 1 -0.000133042 0.000001012 0.000085931 11 1 -0.000133035 -0.000001050 0.000085932 12 1 -0.000139726 -0.000001958 0.000092510 13 1 -0.000070514 0.000000310 -0.000023391 14 1 -0.000016230 0.000004532 0.000060120 15 6 0.001890782 0.000004494 -0.001421518 16 6 0.001890748 -0.000004253 -0.001421470 17 6 0.000935289 0.000000615 -0.000550987 18 8 0.000533156 0.000000093 -0.000071005 19 6 0.000935305 -0.000000445 -0.000551019 20 1 0.000209650 -0.000005571 -0.000157787 21 1 0.000209644 0.000005595 -0.000157786 22 8 0.000687005 -0.000024358 -0.000227503 23 8 0.000687051 0.000024559 -0.000227448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890782 RMS 0.000634447 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 = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 7.76429 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631991 0.761032 -0.450464 2 6 0 -2.631922 -0.760948 -0.450802 3 6 0 -1.772780 -1.409466 0.568325 4 6 0 -1.045426 -0.724619 1.465503 5 6 0 -1.045412 0.724003 1.465757 6 6 0 -1.772782 1.409177 0.568843 7 1 0 -2.312909 1.129230 -1.465268 8 1 0 -3.685404 -1.126984 -0.298913 9 1 0 -1.776259 -2.510989 0.555113 10 1 0 -0.425601 -1.232244 2.220792 11 1 0 -0.425551 1.231350 2.221203 12 1 0 -1.776242 2.510705 0.556016 13 1 0 -3.685485 1.126908 -0.298271 14 1 0 -2.312670 -1.128670 -1.465726 15 6 0 0.597670 0.674706 -1.401193 16 6 0 0.597770 -0.674684 -1.401152 17 6 0 1.559283 -1.136418 -0.350873 18 8 0 2.134579 0.000174 0.252478 19 6 0 1.559114 1.136645 -0.350941 20 1 0 0.026587 1.380423 -2.004878 21 1 0 0.026791 -1.380522 -2.004794 22 8 0 1.918256 2.223569 0.062638 23 8 0 1.918586 -2.223265 0.062769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521980 0.000000 3 C 2.547005 1.482336 0.000000 4 C 2.897460 2.488074 1.342753 0.000000 5 C 2.488073 2.897463 2.426136 1.448622 0.000000 6 C 1.482336 2.547006 2.818643 2.426135 1.342753 7 H 1.125704 2.168798 3.297304 3.692247 3.218954 8 H 2.167314 1.125556 2.118968 3.200709 3.675563 9 H 3.528397 2.192411 1.101608 2.134021 3.439271 10 H 3.997114 3.496768 2.139380 1.101058 2.186583 11 H 3.496767 3.997116 3.394251 2.186583 1.101058 12 H 2.192411 3.528397 3.920192 3.439271 2.134021 13 H 1.125557 2.167316 3.292813 3.675454 3.200642 14 H 2.168800 1.125705 2.123132 3.218892 3.692145 15 C 3.367796 3.659866 3.720458 3.588290 3.304777 16 C 3.660115 3.367717 3.168320 3.304588 3.588251 17 C 4.601849 4.209176 3.467293 3.202079 3.680455 18 O 4.877830 4.877852 4.165849 3.479826 3.479701 19 C 4.209079 4.601697 4.292930 3.680680 3.202221 20 H 3.141319 3.750773 4.200306 4.198090 3.691257 21 H 3.751175 3.141261 3.140101 3.690910 4.198020 22 O 4.806977 5.465810 5.203692 4.409451 3.605658 23 O 5.466002 4.807208 3.813664 3.605408 4.409087 6 7 8 9 10 6 C 0.000000 7 H 2.123138 0.000000 8 H 3.292906 2.886975 0.000000 9 H 3.920192 4.197752 2.507920 0.000000 10 H 3.394251 4.767130 4.121445 2.496789 0.000000 11 H 2.139380 4.142779 4.747564 4.313395 2.463594 12 H 1.101608 2.506407 4.196258 5.021694 4.313395 13 H 2.118960 1.801625 2.253892 4.196153 4.747433 14 H 3.297214 2.257900 1.801625 2.506458 4.142725 15 C 3.168523 2.946552 4.775545 4.428468 4.219280 16 C 3.720602 3.424947 4.445794 3.582597 3.804818 17 C 4.292854 4.622651 5.244953 3.719691 3.249986 18 O 4.165675 4.899548 5.953714 4.657487 3.456535 19 C 3.467248 4.029186 5.712415 5.025026 4.020515 20 H 3.140477 2.414025 4.793358 4.994687 4.988666 21 H 4.200535 3.473347 4.093251 3.328974 4.252319 22 O 3.813560 4.629776 6.538954 6.025613 4.700419 23 O 5.203551 5.610674 5.721656 3.738592 3.336824 11 12 13 14 15 11 H 0.000000 12 H 2.496791 0.000000 13 H 4.121386 2.507969 0.000000 14 H 4.767008 4.197648 2.887075 0.000000 15 C 3.805074 3.582878 4.445935 3.424385 0.000000 16 C 4.219196 4.428673 4.775809 2.946343 1.349390 17 C 4.020133 5.024906 5.712530 4.029266 2.303919 18 O 3.456290 4.657190 5.953654 4.899443 2.356207 19 C 3.250199 3.719571 5.244872 4.622241 1.496927 20 H 4.252812 3.329550 4.093440 3.472515 1.090232 21 H 4.988541 4.995030 4.793789 2.413940 2.216800 22 O 3.337265 3.738339 5.721436 5.610182 2.507134 23 O 4.699807 6.025406 6.539083 4.630115 3.505173 16 17 18 19 20 16 C 0.000000 17 C 1.496928 0.000000 18 O 2.356207 1.409553 0.000000 19 C 2.303919 2.273063 1.409554 0.000000 20 H 2.216799 3.379257 3.382953 2.267944 0.000000 21 H 1.090232 2.267944 3.382952 3.379256 2.760945 22 O 3.505173 3.404316 2.241946 1.217142 2.926418 23 O 2.507135 1.217142 2.241946 3.404317 4.565237 21 22 23 21 H 0.000000 22 O 4.565237 0.000000 23 O 2.926417 4.446834 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1692450 0.7128972 0.5778331 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2981761758 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.874458808144E-01 A.U. after 11 cycles Convg = 0.6155D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.22D-04 Max=7.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.40D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.64D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.31D-07 Max=1.06D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=8.73D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.75D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.93D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000787922 0.000004209 0.000399664 2 6 -0.000787889 -0.000004254 0.000399652 3 6 -0.001315924 -0.000003998 0.000827888 4 6 -0.001373283 0.000002161 0.000873568 5 6 -0.001373224 -0.000002512 0.000873562 6 6 -0.001315830 0.000003724 0.000827899 7 1 -0.000016311 -0.000003929 0.000056450 8 1 -0.000065893 -0.000000042 -0.000021231 9 1 -0.000128906 0.000001538 0.000084698 10 1 -0.000133203 0.000000996 0.000086966 11 1 -0.000133192 -0.000001033 0.000086964 12 1 -0.000128891 -0.000001565 0.000084701 13 1 -0.000065905 0.000000060 -0.000021220 14 1 -0.000016301 0.000003921 0.000056462 15 6 0.001800714 0.000004643 -0.001343853 16 6 0.001800710 -0.000004400 -0.001343843 17 6 0.000894097 0.000001101 -0.000530231 18 8 0.000507282 0.000000090 -0.000078854 19 6 0.000894104 -0.000000929 -0.000530253 20 1 0.000200378 -0.000005377 -0.000148819 21 1 0.000200373 0.000005402 -0.000148818 22 8 0.000672496 -0.000021469 -0.000245697 23 8 0.000672522 0.000021664 -0.000245655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800714 RMS 0.000607682 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 = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 8.02313 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.637845 0.761026 -0.447484 2 6 0 -2.637776 -0.760942 -0.447822 3 6 0 -1.782552 -1.409486 0.574538 4 6 0 -1.055884 -0.724617 1.472165 5 6 0 -1.055870 0.723998 1.472420 6 6 0 -1.782554 1.409195 0.575056 7 1 0 -2.314051 1.129063 -1.460896 8 1 0 -3.691840 -1.127115 -0.300640 9 1 0 -1.787548 -2.511002 0.562549 10 1 0 -0.437722 -1.232189 2.228824 11 1 0 -0.437671 1.231292 2.229235 12 1 0 -1.787529 2.510716 0.563453 13 1 0 -3.691922 1.127041 -0.299998 14 1 0 -2.313812 -1.128504 -1.461353 15 6 0 0.611089 0.674674 -1.411293 16 6 0 0.611188 -0.674649 -1.411252 17 6 0 1.566012 -1.136405 -0.354833 18 8 0 2.137511 0.000175 0.252093 19 6 0 1.565843 1.136634 -0.354901 20 1 0 0.043815 1.380334 -2.018635 21 1 0 0.044018 -1.380430 -2.018551 22 8 0 1.922110 2.223514 0.061208 23 8 0 1.922440 -2.223208 0.061340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521968 0.000000 3 C 2.546993 1.482307 0.000000 4 C 2.897376 2.487981 1.342693 0.000000 5 C 2.487981 2.897379 2.426111 1.448616 0.000000 6 C 1.482307 2.546994 2.818681 2.426110 1.342693 7 H 1.125743 2.168695 3.296924 3.690795 3.217365 8 H 2.167382 1.125520 2.119210 3.202047 3.676779 9 H 3.528362 2.192360 1.101593 2.133988 3.439251 10 H 3.997008 3.496676 2.139314 1.101039 2.186533 11 H 3.496676 3.997010 3.394176 2.186532 1.101039 12 H 2.192361 3.528363 3.920220 3.439250 2.133988 13 H 1.125521 2.167385 3.293095 3.676669 3.201980 14 H 2.168698 1.125744 2.122743 3.217302 3.690691 15 C 3.389978 3.680271 3.743896 3.612637 3.331213 16 C 3.680520 3.389899 3.195831 3.331025 3.612597 17 C 4.613160 4.221547 3.485855 3.222086 3.697867 18 O 4.885932 4.885954 4.178278 3.494521 3.494395 19 C 4.221451 4.613008 4.307938 3.698092 3.222227 20 H 3.169125 3.774049 4.224128 4.222067 3.718541 21 H 3.774451 3.169066 3.171958 3.718196 4.221996 22 O 4.815685 5.473450 5.214088 4.421621 3.620556 23 O 5.473642 4.815915 3.827856 3.620307 4.421256 6 7 8 9 10 6 C 0.000000 7 H 2.122749 0.000000 8 H 3.293188 2.887012 0.000000 9 H 3.920220 4.197810 2.507302 0.000000 10 H 3.394176 4.765518 4.122925 2.496771 0.000000 11 H 2.139314 4.141053 4.748891 4.313325 2.463481 12 H 1.101593 2.506826 4.196054 5.021718 4.313326 13 H 2.119202 1.801726 2.254156 4.195948 4.748760 14 H 3.296833 2.257567 1.801726 2.506877 4.140998 15 C 3.196033 2.960637 4.795330 4.449499 4.241059 16 C 3.744039 3.436985 4.467016 3.608603 3.828997 17 C 4.307861 4.627160 5.258140 3.738646 3.270995 18 O 4.178104 4.901543 5.963022 4.669955 3.472465 19 C 3.485810 4.034460 5.724573 5.039067 4.037478 20 H 3.172332 2.435927 4.816007 5.015865 5.009797 21 H 4.224355 3.488413 4.119712 3.360790 4.277177 22 O 3.827752 4.632460 6.547831 6.035607 4.712669 23 O 5.213946 5.612734 5.731718 3.754737 3.354172 11 12 13 14 15 11 H 0.000000 12 H 2.496772 0.000000 13 H 4.122867 2.507352 0.000000 14 H 4.765394 4.197705 2.887112 0.000000 15 C 3.829251 3.608883 4.467159 3.436422 0.000000 16 C 4.240974 4.449702 4.795595 2.960425 1.349323 17 C 4.037096 5.038946 5.724689 4.034536 2.303908 18 O 3.472219 4.669657 5.962962 4.901437 2.356218 19 C 3.271206 3.738527 5.258061 4.626749 1.496972 20 H 4.277668 3.361363 4.119903 3.487582 1.090239 21 H 5.009671 5.016207 4.816440 2.435837 2.216706 22 O 3.354610 3.754484 5.731499 5.612241 2.507178 23 O 4.712055 6.035398 6.547961 4.632796 3.505141 16 17 18 19 20 16 C 0.000000 17 C 1.496973 0.000000 18 O 2.356218 1.409533 0.000000 19 C 2.303907 2.273039 1.409533 0.000000 20 H 2.216705 3.379245 3.382988 2.268033 0.000000 21 H 1.090239 2.268033 3.382988 3.379245 2.760764 22 O 3.505140 3.404255 2.241891 1.217120 2.926550 23 O 2.507178 1.217121 2.241891 3.404256 4.565200 21 22 23 21 H 0.000000 22 O 4.565199 0.000000 23 O 2.926549 4.446723 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1664317 0.7075344 0.5749986 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7321852042 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.878310699693E-01 A.U. after 11 cycles Convg = 0.5418D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.23D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.16D-04 Max=7.64D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.39D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.64D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=9.74D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000738603 0.000003974 0.000374735 2 6 -0.000738551 -0.000004029 0.000374713 3 6 -0.001241934 -0.000002103 0.000780746 4 6 -0.001349541 0.000001826 0.000868323 5 6 -0.001349461 -0.000002171 0.000868296 6 6 -0.001241821 0.000001840 0.000780729 7 1 -0.000016130 -0.000003406 0.000053095 8 1 -0.000061588 0.000000175 -0.000019478 9 1 -0.000119262 0.000001233 0.000077784 10 1 -0.000132638 0.000000998 0.000087195 11 1 -0.000132623 -0.000001034 0.000087189 12 1 -0.000119243 -0.000001258 0.000077782 13 1 -0.000061602 -0.000000161 -0.000019462 14 1 -0.000016114 0.000003400 0.000053108 15 6 0.001713768 0.000004709 -0.001269239 16 6 0.001713772 -0.000004465 -0.001269242 17 6 0.000854680 0.000001531 -0.000509664 18 8 0.000483389 0.000000087 -0.000085790 19 6 0.000854686 -0.000001367 -0.000509667 20 1 0.000191224 -0.000005183 -0.000140148 21 1 0.000191221 0.000005209 -0.000140150 22 8 0.000658178 -0.000018839 -0.000260444 23 8 0.000658194 0.000019034 -0.000260412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713772 RMS 0.000581900 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 = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 8.28197 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.643584 0.761020 -0.444566 2 6 0 -2.643515 -0.760937 -0.444904 3 6 0 -1.792199 -1.409498 0.580663 4 6 0 -1.066607 -0.724614 1.479069 5 6 0 -1.066591 0.723992 1.479322 6 6 0 -1.792199 1.409205 0.581181 7 1 0 -2.315240 1.128922 -1.456597 8 1 0 -3.698138 -1.127224 -0.302308 9 1 0 -1.798480 -2.511004 0.569699 10 1 0 -0.450285 -1.232140 2.237231 11 1 0 -0.450233 1.231239 2.237641 12 1 0 -1.798458 2.510715 0.570602 13 1 0 -3.698221 1.127151 -0.301663 14 1 0 -2.314999 -1.128363 -1.457053 15 6 0 0.624430 0.674645 -1.421258 16 6 0 0.624529 -0.674618 -1.421218 17 6 0 1.572737 -1.136392 -0.358808 18 8 0 2.140436 0.000175 0.251651 19 6 0 1.572568 1.136622 -0.358876 20 1 0 0.060978 1.380261 -2.032208 21 1 0 0.061182 -1.380355 -2.032125 22 8 0 1.926051 2.223467 0.059634 23 8 0 1.926381 -2.223160 0.059766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521957 0.000000 3 C 2.546979 1.482282 0.000000 4 C 2.897298 2.487897 1.342640 0.000000 5 C 2.487896 2.897301 2.426082 1.448606 0.000000 6 C 1.482281 2.546980 2.818703 2.426081 1.342640 7 H 1.125774 2.168606 3.296601 3.689555 3.216009 8 H 2.167438 1.125491 2.119415 3.203179 3.677805 9 H 3.528325 2.192313 1.101578 2.133958 3.439226 10 H 3.996909 3.496589 2.139253 1.101020 2.186484 11 H 3.496589 3.996911 3.394103 2.186483 1.101019 12 H 2.192313 3.528325 3.920230 3.439225 2.133959 13 H 1.125492 2.167440 3.293328 3.677694 3.203111 14 H 2.168609 1.125775 2.122414 3.215945 3.689450 15 C 3.411935 3.700490 3.767152 3.637228 3.357880 16 C 3.700739 3.411854 3.223065 3.357693 3.637187 17 C 4.624380 4.233811 3.504281 3.242451 3.715617 18 O 4.893920 4.893942 4.190590 3.509558 3.509432 19 C 4.233717 4.624228 4.322860 3.715842 3.242591 20 H 3.196674 3.797176 4.247837 4.246294 3.746058 21 H 3.797576 3.196612 3.203518 3.745715 4.246223 22 O 4.824369 5.481073 5.224489 4.434183 3.635911 23 O 5.481265 4.824597 3.842033 3.635662 4.433817 6 7 8 9 10 6 C 0.000000 7 H 2.122421 0.000000 8 H 3.293422 2.887038 0.000000 9 H 3.920230 4.197854 2.506779 0.000000 10 H 3.394103 4.764140 4.124174 2.496754 0.000000 11 H 2.139253 4.139579 4.750008 4.313256 2.463379 12 H 1.101578 2.507180 4.195874 5.021718 4.313257 13 H 2.119407 1.801808 2.254375 4.195766 4.749876 14 H 3.296509 2.257285 1.801808 2.507231 4.139524 15 C 3.223265 2.974773 4.814911 4.470207 4.263259 16 C 3.767293 3.449094 4.488013 3.634148 3.853609 17 C 4.322782 4.631755 5.271186 3.757231 3.292598 18 O 4.190415 4.903594 5.972172 4.682118 3.488977 19 C 3.504236 4.039815 5.736597 5.052859 4.054965 20 H 3.203890 2.457827 4.838490 5.036809 5.031316 21 H 4.248063 3.503582 4.145941 3.392078 4.302436 22 O 3.841929 4.635249 6.556648 6.045453 4.725476 23 O 5.224346 5.614905 5.741723 3.770607 3.372242 11 12 13 14 15 11 H 0.000000 12 H 2.496756 0.000000 13 H 4.124115 2.506830 0.000000 14 H 4.764015 4.197748 2.887139 0.000000 15 C 3.853860 3.634425 4.488158 3.448530 0.000000 16 C 4.263174 4.470409 4.815178 2.974557 1.349263 17 C 4.054582 5.052737 5.736714 4.039888 2.303897 18 O 3.488730 4.681819 5.972114 4.903485 2.356228 19 C 3.292807 3.757110 5.271108 4.631342 1.497012 20 H 4.302924 3.392646 4.146134 3.502751 1.090244 21 H 5.031189 5.037149 4.838925 2.457731 2.216626 22 O 3.372678 3.770354 5.741505 5.614410 2.507212 23 O 4.724861 6.045242 6.556780 4.635582 3.505108 16 17 18 19 20 16 C 0.000000 17 C 1.497013 0.000000 18 O 2.356228 1.409514 0.000000 19 C 2.303896 2.273015 1.409514 0.000000 20 H 2.216625 3.379235 3.383016 2.268106 0.000000 21 H 1.090244 2.268106 3.383015 3.379234 2.760616 22 O 3.505107 3.404200 2.241843 1.217100 2.926653 23 O 2.507212 1.217100 2.241843 3.404201 4.565165 21 22 23 21 H 0.000000 22 O 4.565164 0.000000 23 O 2.926652 4.446627 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1636370 0.7022153 0.5721653 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1692452877 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.881996040867E-01 A.U. after 11 cycles Convg = 0.5478D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.21D-03 Max=3.13D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.10D-04 Max=7.66D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=2.58D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.34D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.23D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=7.46D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=9.86D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000692798 0.000003785 0.000351284 2 6 -0.000692729 -0.000003849 0.000351253 3 6 -0.001173495 -0.000000538 0.000736984 4 6 -0.001321929 0.000001397 0.000857832 5 6 -0.001321837 -0.000001735 0.000857788 6 6 -0.001173358 0.000000287 0.000736938 7 1 -0.000015770 -0.000002962 0.000050015 8 1 -0.000057571 0.000000363 -0.000018047 9 1 -0.000110652 0.000001001 0.000071642 10 1 -0.000131410 0.000001011 0.000086701 11 1 -0.000131392 -0.000001046 0.000086693 12 1 -0.000110629 -0.000001024 0.000071634 13 1 -0.000057587 -0.000000352 -0.000018023 14 1 -0.000015748 0.000002958 0.000050029 15 6 0.001629690 0.000004711 -0.001197438 16 6 0.001629703 -0.000004467 -0.001197452 17 6 0.000816884 0.000001912 -0.000489232 18 8 0.000461411 0.000000082 -0.000091928 19 6 0.000816883 -0.000001748 -0.000489224 20 1 0.000182206 -0.000004986 -0.000131776 21 1 0.000182207 0.000005012 -0.000131781 22 8 0.000643956 -0.000016474 -0.000271954 23 8 0.000643965 0.000016663 -0.000271939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629703 RMS 0.000556953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 8.54082 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.649218 0.761014 -0.441708 2 6 0 -2.649148 -0.760932 -0.442046 3 6 0 -1.801738 -1.409504 0.586710 4 6 0 -1.077570 -0.724610 1.486184 5 6 0 -1.077554 0.723985 1.486437 6 6 0 -1.801738 1.409209 0.587227 7 1 0 -2.316462 1.128804 -1.452365 8 1 0 -3.704310 -1.127313 -0.303933 9 1 0 -1.809100 -2.510997 0.576596 10 1 0 -0.463251 -1.232095 2.245968 11 1 0 -0.463196 1.231191 2.246377 12 1 0 -1.809076 2.510706 0.577498 13 1 0 -3.704394 1.127240 -0.303286 14 1 0 -2.316218 -1.128246 -1.452820 15 6 0 0.637689 0.674618 -1.431086 16 6 0 0.637789 -0.674590 -1.431046 17 6 0 1.579459 -1.136380 -0.362796 18 8 0 2.143361 0.000176 0.251151 19 6 0 1.579290 1.136611 -0.362864 20 1 0 0.078061 1.380203 -2.045584 21 1 0 0.078265 -1.380295 -2.045500 22 8 0 1.930081 2.223428 0.057923 23 8 0 1.930412 -2.223119 0.058055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521946 0.000000 3 C 2.546962 1.482258 0.000000 4 C 2.897226 2.487819 1.342592 0.000000 5 C 2.487819 2.897228 2.426052 1.448595 0.000000 6 C 1.482258 2.546963 2.818713 2.426051 1.342591 7 H 1.125799 2.168531 3.296328 3.688505 3.214861 8 H 2.167482 1.125467 2.119588 3.204130 3.678665 9 H 3.528285 2.192268 1.101564 2.133932 3.439197 10 H 3.996816 3.496507 2.139196 1.101001 2.186437 11 H 3.496507 3.996818 3.394033 2.186436 1.101000 12 H 2.192268 3.528286 3.920228 3.439197 2.133932 13 H 1.125468 2.167485 3.293518 3.678553 3.204061 14 H 2.168534 1.125800 2.122140 3.214796 3.688398 15 C 3.433670 3.720525 3.790234 3.662024 3.384736 16 C 3.720774 3.433588 3.250035 3.384551 3.661983 17 C 4.635520 4.245982 3.522591 3.263140 3.733676 18 O 4.901810 4.901831 4.202809 3.524914 3.524787 19 C 4.245889 4.635367 4.337712 3.733902 3.263280 20 H 3.223952 3.820139 4.271426 4.270726 3.773757 21 H 3.820539 3.223889 3.234779 3.773416 4.270655 22 O 4.833039 5.488689 5.234910 4.447114 3.651691 23 O 5.488882 4.833266 3.856214 3.651443 4.446747 6 7 8 9 10 6 C 0.000000 7 H 2.122147 0.000000 8 H 3.293614 2.887054 0.000000 9 H 3.920227 4.197887 2.506338 0.000000 10 H 3.394032 4.762972 4.125220 2.496738 0.000000 11 H 2.139196 4.138330 4.750941 4.313188 2.463286 12 H 1.101564 2.507476 4.195714 5.021703 4.313189 13 H 2.119580 1.801871 2.254553 4.195605 4.750807 14 H 3.296234 2.257050 1.801871 2.507528 4.138273 15 C 3.250233 2.988938 4.834292 4.490624 4.285831 16 C 3.790374 3.461255 4.508787 3.659273 3.878599 17 C 4.337633 4.636424 5.284104 3.775494 3.314735 18 O 4.202633 4.905690 5.981187 4.694022 3.506024 19 C 3.522546 4.045239 5.748500 5.066440 4.072928 20 H 3.235147 2.479688 4.860793 5.057533 5.053171 21 H 4.271650 3.518822 4.171921 3.422867 4.328037 22 O 3.856110 4.638135 6.565421 6.055185 4.738799 23 O 5.234766 5.617179 5.751687 3.786252 3.390975 11 12 13 14 15 11 H 0.000000 12 H 2.496740 0.000000 13 H 4.125160 2.506389 0.000000 14 H 4.762844 4.197779 2.887157 0.000000 15 C 3.878847 3.659547 4.508934 3.460687 0.000000 16 C 4.285744 4.490824 4.834561 2.988717 1.349208 17 C 4.072544 5.066316 5.748619 4.045308 2.303886 18 O 3.505776 4.693721 5.981129 4.905578 2.356235 19 C 3.314941 3.775373 5.284028 4.636007 1.497047 20 H 4.328521 3.423431 4.172117 3.517990 1.090248 21 H 5.053044 5.057871 4.861229 2.479586 2.216558 22 O 3.391407 3.785998 5.751470 5.616681 2.507236 23 O 4.738182 6.054972 6.565555 4.638464 3.505076 16 17 18 19 20 16 C 0.000000 17 C 1.497047 0.000000 18 O 2.356235 1.409495 0.000000 19 C 2.303885 2.272992 1.409495 0.000000 20 H 2.216558 3.379225 3.383036 2.268165 0.000000 21 H 1.090248 2.268165 3.383036 3.379225 2.760498 22 O 3.505075 3.404152 2.241802 1.217080 2.926729 23 O 2.507237 1.217081 2.241802 3.404152 4.565132 21 22 23 21 H 0.000000 22 O 4.565132 0.000000 23 O 2.926729 4.446547 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1608674 0.6969394 0.5693318 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.6095090498 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.885520012889E-01 A.U. after 11 cycles Convg = 0.5762D-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 -0.000650344 0.000003634 0.000329279 2 6 -0.000650260 -0.000003704 0.000329236 3 6 -0.001109922 0.000000765 0.000696112 4 6 -0.001290862 0.000000896 0.000842662 5 6 -0.001290755 -0.000001224 0.000842601 6 6 -0.001109763 -0.000001006 0.000696036 7 1 -0.000015303 -0.000002586 0.000047179 8 1 -0.000053825 0.000000525 -0.000016852 9 1 -0.000102927 0.000000829 0.000066158 10 1 -0.000129588 0.000001031 0.000085575 11 1 -0.000129566 -0.000001064 0.000085564 12 1 -0.000102901 -0.000000850 0.000066146 13 1 -0.000053844 -0.000000519 -0.000016823 14 1 -0.000015273 0.000002584 0.000047194 15 6 0.001548298 0.000004668 -0.001128271 16 6 0.001548315 -0.000004427 -0.001128292 17 6 0.000780564 0.000002254 -0.000468912 18 8 0.000441263 0.000000078 -0.000097336 19 6 0.000780557 -0.000002094 -0.000468893 20 1 0.000173344 -0.000004791 -0.000123708 21 1 0.000173347 0.000004818 -0.000123713 22 8 0.000629720 -0.000014347 -0.000280470 23 8 0.000629726 0.000014532 -0.000280471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548315 RMS 0.000532723 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 8.79966 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.654758 0.761008 -0.438906 2 6 0 -2.654687 -0.760927 -0.439244 3 6 0 -1.811188 -1.409505 0.592685 4 6 0 -1.088755 -0.724605 1.493483 5 6 0 -1.088738 0.723977 1.493736 6 6 0 -1.811186 1.409208 0.593202 7 1 0 -2.317709 1.128707 -1.448194 8 1 0 -3.710368 -1.127383 -0.305530 9 1 0 -1.819452 -2.510985 0.583269 10 1 0 -0.476580 -1.232055 2.254993 11 1 0 -0.476523 1.231147 2.255400 12 1 0 -1.819425 2.510691 0.584169 13 1 0 -3.710454 1.127311 -0.304879 14 1 0 -2.317460 -1.128149 -1.448647 15 6 0 0.650865 0.674595 -1.440772 16 6 0 0.650965 -0.674564 -1.440732 17 6 0 1.586182 -1.136368 -0.366792 18 8 0 2.146293 0.000176 0.250595 19 6 0 1.586013 1.136601 -0.366859 20 1 0 0.095051 1.380159 -2.058751 21 1 0 0.095255 -1.380248 -2.058669 22 8 0 1.934203 2.223395 0.056084 23 8 0 1.934534 -2.223086 0.056216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521935 0.000000 3 C 2.546943 1.482236 0.000000 4 C 2.897160 2.487749 1.342548 0.000000 5 C 2.487749 2.897162 2.426020 1.448582 0.000000 6 C 1.482236 2.546944 2.818714 2.426019 1.342548 7 H 1.125818 2.168467 3.296100 3.687622 3.213896 8 H 2.167516 1.125448 2.119733 3.204923 3.679380 9 H 3.528245 2.192226 1.101550 2.133908 3.439167 10 H 3.996730 3.496430 2.139143 1.100982 2.186392 11 H 3.496430 3.996731 3.393965 2.186392 1.100981 12 H 2.192226 3.528246 3.920215 3.439167 2.133908 13 H 1.125449 2.167519 3.293671 3.679266 3.204854 14 H 2.168470 1.125819 2.121912 3.213829 3.687513 15 C 3.455191 3.740382 3.813152 3.686990 3.411744 16 C 3.740632 3.455108 3.276755 3.411561 3.686948 17 C 4.646591 4.258071 3.540807 3.284122 3.752018 18 O 4.909619 4.909639 4.214959 3.540567 3.540439 19 C 4.257980 4.646437 4.352511 3.752245 3.284260 20 H 3.250953 3.842930 4.294891 4.295323 3.801591 21 H 3.843329 3.250889 3.265740 3.801254 4.295251 22 O 4.841709 5.496311 5.245366 4.460392 3.667870 23 O 5.496504 4.841935 3.870419 3.667623 4.460024 6 7 8 9 10 6 C 0.000000 7 H 2.121919 0.000000 8 H 3.293768 2.887062 0.000000 9 H 3.920214 4.197911 2.505969 0.000000 10 H 3.393964 4.761989 4.126090 2.496723 0.000000 11 H 2.139143 4.137277 4.751713 4.313123 2.463202 12 H 1.101551 2.507721 4.195571 5.021676 4.313123 13 H 2.119725 1.801918 2.254694 4.195460 4.751577 14 H 3.296004 2.256856 1.801918 2.507774 4.137219 15 C 3.276950 3.003116 4.853479 4.510779 4.308727 16 C 3.813290 3.473452 4.529344 3.684016 3.903913 17 C 4.352431 4.641159 5.296911 3.793484 3.337348 18 O 4.214782 4.907827 5.990087 4.705712 3.523559 19 C 3.540761 4.050726 5.760298 5.079843 4.091323 20 H 3.266105 2.501483 4.882906 5.078049 5.075314 21 H 4.295114 3.534109 4.197643 3.453187 4.353921 22 O 3.870314 4.641115 6.574166 6.064833 4.752601 23 O 5.245220 5.619549 5.761626 3.801720 3.410313 11 12 13 14 15 11 H 0.000000 12 H 2.496724 0.000000 13 H 4.126029 2.506021 0.000000 14 H 4.761858 4.197802 2.887167 0.000000 15 C 3.904158 3.684287 4.529493 3.472881 0.000000 16 C 4.308638 4.510976 4.853750 3.002890 1.349159 17 C 4.090938 5.079717 5.760419 4.050790 2.303875 18 O 3.523308 4.705409 5.990030 4.907711 2.356240 19 C 3.337550 3.793360 5.296837 4.640739 1.497077 20 H 4.354401 3.453744 4.197841 3.533277 1.090251 21 H 5.075185 5.078385 4.883344 2.501375 2.216501 22 O 3.410741 3.801465 5.761410 5.619048 2.507253 23 O 4.751982 6.064617 6.574301 4.641439 3.505044 16 17 18 19 20 16 C 0.000000 17 C 1.497078 0.000000 18 O 2.356240 1.409477 0.000000 19 C 2.303874 2.272969 1.409477 0.000000 20 H 2.216500 3.379217 3.383049 2.268212 0.000000 21 H 1.090251 2.268212 3.383049 3.379216 2.760406 22 O 3.505043 3.404108 2.241767 1.217062 2.926783 23 O 2.507254 1.217062 2.241767 3.404109 4.565102 21 22 23 21 H 0.000000 22 O 4.565101 0.000000 23 O 2.926783 4.446481 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1581289 0.6917060 0.5664967 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0530702514 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.888887106523E-01 A.U. after 11 cycles Convg = 0.5341D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.17D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.99D-04 Max=7.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.42D-05 Max=2.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.48D-06 Max=5.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=7.57D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.00D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000611079 0.000003512 0.000308691 2 6 -0.000610975 -0.000003590 0.000308638 3 6 -0.001050602 0.000001857 0.000657681 4 6 -0.001256746 0.000000362 0.000823397 5 6 -0.001256614 -0.000000679 0.000823312 6 6 -0.001050426 -0.000002088 0.000657584 7 1 -0.000014783 -0.000002268 0.000044559 8 1 -0.000050339 0.000000663 -0.000015833 9 1 -0.000095967 0.000000704 0.000061233 10 1 -0.000127231 0.000001055 0.000083893 11 1 -0.000127205 -0.000001087 0.000083879 12 1 -0.000095937 -0.000000723 0.000061217 13 1 -0.000050361 -0.000000660 -0.000015796 14 1 -0.000014747 0.000002268 0.000044576 15 6 0.001469448 0.000004585 -0.001061617 16 6 0.001469473 -0.000004346 -0.001061650 17 6 0.000745584 0.000002540 -0.000448717 18 8 0.000422829 0.000000075 -0.000102059 19 6 0.000745577 -0.000002385 -0.000448692 20 1 0.000164654 -0.000004599 -0.000115939 21 1 0.000164658 0.000004625 -0.000115944 22 8 0.000615392 -0.000012468 -0.000286199 23 8 0.000615398 0.000012647 -0.000286217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469473 RMS 0.000509123 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 9.05851 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.660215 0.761003 -0.436156 2 6 0 -2.660143 -0.760922 -0.436495 3 6 0 -1.820564 -1.409503 0.598596 4 6 0 -1.100141 -0.724599 1.500941 5 6 0 -1.100123 0.723969 1.501193 6 6 0 -1.820560 1.409204 0.599111 7 1 0 -2.318975 1.128629 -1.444076 8 1 0 -3.716327 -1.127438 -0.307108 9 1 0 -1.829574 -2.510968 0.589744 10 1 0 -0.490238 -1.232019 2.264264 11 1 0 -0.490179 1.231107 2.264670 12 1 0 -1.829544 2.510672 0.590643 13 1 0 -3.716414 1.127365 -0.306453 14 1 0 -2.318722 -1.128070 -1.444529 15 6 0 0.663956 0.674574 -1.450315 16 6 0 0.664056 -0.674541 -1.450275 17 6 0 1.592908 -1.136357 -0.370794 18 8 0 2.149240 0.000177 0.249980 19 6 0 1.592739 1.136591 -0.370861 20 1 0 0.111938 1.380126 -2.071704 21 1 0 0.112142 -1.380212 -2.071622 22 8 0 1.938420 2.223369 0.054125 23 8 0 1.938751 -2.223059 0.054257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521924 0.000000 3 C 2.546924 1.482216 0.000000 4 C 2.897099 2.487686 1.342509 0.000000 5 C 2.487685 2.897101 2.425988 1.448568 0.000000 6 C 1.482215 2.546925 2.818708 2.425988 1.342509 7 H 1.125832 2.168413 3.295912 3.686887 3.213092 8 H 2.167541 1.125433 2.119853 3.205581 3.679970 9 H 3.528205 2.192185 1.101537 2.133885 3.439136 10 H 3.996649 3.496358 2.139093 1.100963 2.186350 11 H 3.496357 3.996650 3.393899 2.186349 1.100963 12 H 2.192185 3.528205 3.920194 3.439135 2.133885 13 H 1.125434 2.167544 3.293791 3.679854 3.205510 14 H 2.168417 1.125833 2.121726 3.213023 3.686775 15 C 3.476507 3.760068 3.835916 3.712093 3.438868 16 C 3.760319 3.476423 3.303237 3.438688 3.712051 17 C 4.657607 4.270095 3.558949 3.305367 3.770618 18 O 4.917367 4.917386 4.227064 3.556499 3.556370 19 C 4.270006 4.657453 4.367274 3.770846 3.305503 20 H 3.277676 3.865543 4.318228 4.320045 3.829520 21 H 3.865943 3.277610 3.296403 3.829186 4.319973 22 O 4.850396 5.503952 5.255870 4.473997 3.684420 23 O 5.504145 4.850619 3.884665 3.684175 4.473628 6 7 8 9 10 6 C 0.000000 7 H 2.121734 0.000000 8 H 3.293891 2.887061 0.000000 9 H 3.920194 4.197928 2.505661 0.000000 10 H 3.393899 4.761168 4.126808 2.496707 0.000000 11 H 2.139093 4.136399 4.752348 4.313060 2.463126 12 H 1.101537 2.507921 4.195444 5.021640 4.313060 13 H 2.119845 1.801950 2.254802 4.195331 4.752209 14 H 3.295814 2.256699 1.801951 2.507975 4.136339 15 C 3.303430 3.017297 4.872478 4.530696 4.331900 16 C 3.836052 3.485676 4.549693 3.708414 3.929501 17 C 4.367192 4.645958 5.309625 3.811243 3.360384 18 O 4.226886 4.910008 5.998895 4.717229 3.541538 19 C 3.558901 4.056274 5.772008 5.093101 4.110109 20 H 3.296763 2.523193 4.904822 5.098371 5.097699 21 H 4.318448 3.549426 4.223101 3.483065 4.380038 22 O 3.884560 4.644188 6.582899 6.074423 4.766844 23 O 5.255723 5.622014 5.771557 3.817055 3.430201 11 12 13 14 15 11 H 0.000000 12 H 2.496708 0.000000 13 H 4.126746 2.505714 0.000000 14 H 4.761034 4.197817 2.887170 0.000000 15 C 3.929742 3.708680 4.549845 3.485101 0.000000 16 C 4.331809 4.530891 4.872753 3.017066 1.349115 17 C 4.109721 5.092972 5.772130 4.056332 2.303864 18 O 3.541284 4.716923 5.998839 4.909887 2.356243 19 C 3.360581 3.811116 5.309552 4.645533 1.497104 20 H 4.380512 3.483615 4.223302 3.548591 1.090253 21 H 5.097569 5.098703 4.905263 2.523078 2.216453 22 O 3.430624 3.816798 5.771343 5.621510 2.507263 23 O 4.766223 6.074205 6.583035 4.644506 3.505012 16 17 18 19 20 16 C 0.000000 17 C 1.497104 0.000000 18 O 2.356243 1.409459 0.000000 19 C 2.303863 2.272948 1.409459 0.000000 20 H 2.216453 3.379209 3.383057 2.268248 0.000000 21 H 1.090253 2.268248 3.383057 3.379209 2.760338 22 O 3.505012 3.404070 2.241738 1.217044 2.926815 23 O 2.507264 1.217044 2.241738 3.404071 4.565073 21 22 23 21 H 0.000000 22 O 4.565073 0.000000 23 O 2.926816 4.446428 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1554271 0.6865139 0.5636582 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4999740382 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.892101316851E-01 A.U. after 11 cycles Convg = 0.5122D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.94D-04 Max=7.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.48D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-05 Max=2.37D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.11D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=8.44D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=7.62D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574831 0.000003411 0.000289472 2 6 -0.000574705 -0.000003494 0.000289404 3 6 -0.000995019 0.000002775 0.000621348 4 6 -0.001219951 -0.000000171 0.000800578 5 6 -0.001219805 -0.000000134 0.000800477 6 6 -0.000994823 -0.000002996 0.000621227 7 1 -0.000014258 -0.000001998 0.000042130 8 1 -0.000047098 0.000000776 -0.000014929 9 1 -0.000089665 0.000000615 0.000056785 10 1 -0.000124401 0.000001081 0.000081738 11 1 -0.000124370 -0.000001111 0.000081720 12 1 -0.000089630 -0.000000633 0.000056764 13 1 -0.000047124 -0.000000777 -0.000014885 14 1 -0.000014214 0.000002001 0.000042149 15 6 0.001393058 0.000004472 -0.000997408 16 6 0.001393081 -0.000004237 -0.000997438 17 6 0.000711870 0.000002791 -0.000428647 18 8 0.000405964 0.000000071 -0.000106140 19 6 0.000711860 -0.000002638 -0.000428618 20 1 0.000156150 -0.000004410 -0.000108468 21 1 0.000156154 0.000004436 -0.000108474 22 8 0.000600874 -0.000010805 -0.000289374 23 8 0.000600883 0.000010976 -0.000289410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393081 RMS 0.000486094 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 9.31736 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.665603 0.760997 -0.433453 2 6 0 -2.665530 -0.760917 -0.433793 3 6 0 -1.829882 -1.409498 0.604446 4 6 0 -1.111712 -0.724593 1.508532 5 6 0 -1.111692 0.723960 1.508783 6 6 0 -1.829876 1.409197 0.604961 7 1 0 -2.320262 1.128566 -1.440006 8 1 0 -3.722201 -1.127478 -0.308674 9 1 0 -1.839502 -2.510949 0.596045 10 1 0 -0.504191 -1.231987 2.273743 11 1 0 -0.504128 1.231071 2.274147 12 1 0 -1.839468 2.510651 0.596941 13 1 0 -3.722290 1.127404 -0.308013 14 1 0 -2.320003 -1.128008 -1.440458 15 6 0 0.676962 0.674555 -1.459712 16 6 0 0.677062 -0.674520 -1.459672 17 6 0 1.599643 -1.136346 -0.374799 18 8 0 2.152212 0.000177 0.249307 19 6 0 1.599473 1.136582 -0.374866 20 1 0 0.128713 1.380103 -2.084435 21 1 0 0.128918 -1.380186 -2.084354 22 8 0 1.942735 2.223349 0.052055 23 8 0 1.943066 -2.223037 0.052187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521914 0.000000 3 C 2.546904 1.482197 0.000000 4 C 2.897044 2.487629 1.342473 0.000000 5 C 2.487628 2.897046 2.425957 1.448553 0.000000 6 C 1.482197 2.546904 2.818696 2.425956 1.342473 7 H 1.125840 2.168368 3.295760 3.686281 3.212430 8 H 2.167557 1.125422 2.119952 3.206120 3.680452 9 H 3.528164 2.192145 1.101524 2.133864 3.439103 10 H 3.996574 3.496290 2.139046 1.100944 2.186309 11 H 3.496290 3.996575 3.393837 2.186309 1.100944 12 H 2.192145 3.528165 3.920168 3.439103 2.133865 13 H 1.125423 2.167560 3.293883 3.680333 3.206047 14 H 2.168372 1.125841 2.121577 3.212359 3.686166 15 C 3.497631 3.779595 3.858535 3.737304 3.466076 16 C 3.779847 3.497544 3.329496 3.465899 3.737260 17 C 4.668584 4.282070 3.577034 3.326848 3.789453 18 O 4.925074 4.925092 4.239148 3.572694 3.572563 19 C 4.281983 4.668429 4.382015 3.789681 3.326982 20 H 3.304124 3.887979 4.341434 4.344860 3.857505 21 H 3.888379 3.304056 3.326770 3.857174 4.344787 22 O 4.859113 5.511624 5.266436 4.487910 3.701317 23 O 5.511818 4.859334 3.898970 3.701074 4.487539 6 7 8 9 10 6 C 0.000000 7 H 2.121585 0.000000 8 H 3.293985 2.887054 0.000000 9 H 3.920168 4.197941 2.505406 0.000000 10 H 3.393837 4.760489 4.127394 2.496692 0.000000 11 H 2.139046 4.135672 4.752863 4.312999 2.463058 12 H 1.101525 2.508082 4.195331 5.021600 4.313000 13 H 2.119943 1.801969 2.254882 4.195214 4.752720 14 H 3.295659 2.256574 1.801969 2.508137 4.135610 15 C 3.329686 3.031479 4.891302 4.550402 4.355308 16 C 3.858669 3.497922 4.569845 3.732498 3.955315 17 C 4.381931 4.650822 5.322261 3.828810 3.383790 18 O 4.238968 4.912236 6.007634 4.728611 3.559922 19 C 3.576984 4.061886 5.783646 5.106241 4.129243 20 H 3.327126 2.544806 4.926542 5.118508 5.120283 21 H 4.341652 3.564759 4.248295 3.512526 4.406336 22 O 3.898864 4.647359 6.591636 6.083981 4.781495 23 O 5.266287 5.624576 5.781498 3.832297 3.450589 11 12 13 14 15 11 H 0.000000 12 H 2.496693 0.000000 13 H 4.127331 2.505461 0.000000 14 H 4.760351 4.197826 2.887165 0.000000 15 C 3.955551 3.732759 4.570000 3.497342 0.000000 16 C 4.355214 4.550593 4.891579 3.031240 1.349074 17 C 4.128853 5.106109 5.783770 4.061935 2.303853 18 O 3.559665 4.728301 6.007580 4.912109 2.356246 19 C 3.383982 3.828680 5.322191 4.650392 1.497126 20 H 4.406805 3.513069 4.248500 3.563921 1.090254 21 H 5.120150 5.118837 4.926987 2.544682 2.216414 22 O 3.451006 3.832036 5.781285 5.624066 2.507267 23 O 4.780871 6.083759 6.591772 4.647670 3.504982 16 17 18 19 20 16 C 0.000000 17 C 1.497127 0.000000 18 O 2.356246 1.409442 0.000000 19 C 2.303853 2.272928 1.409442 0.000000 20 H 2.216414 3.379202 3.383060 2.268274 0.000000 21 H 1.090254 2.268275 3.383060 3.379202 2.760289 22 O 3.504981 3.404037 2.241714 1.217026 2.926830 23 O 2.507267 1.217026 2.241714 3.404037 4.565046 21 22 23 21 H 0.000000 22 O 4.565046 0.000000 23 O 2.926831 4.446386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1527672 0.6813616 0.5608147 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9502239979 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.895166314142E-01 A.U. after 11 cycles Convg = 0.5500D-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 -0.000541424 0.000003328 0.000271571 2 6 -0.000541274 -0.000003417 0.000271488 3 6 -0.000942726 0.000003547 0.000586824 4 6 -0.001180863 -0.000000696 0.000774736 5 6 -0.001180699 0.000000402 0.000774618 6 6 -0.000942511 -0.000003757 0.000586684 7 1 -0.000013764 -0.000001772 0.000039867 8 1 -0.000044092 0.000000869 -0.000014095 9 1 -0.000083927 0.000000553 0.000052745 10 1 -0.000121158 0.000001105 0.000079183 11 1 -0.000121123 -0.000001133 0.000079162 12 1 -0.000083889 -0.000000570 0.000052720 13 1 -0.000044123 -0.000000874 -0.000014044 14 1 -0.000013712 0.000001778 0.000039887 15 6 0.001319077 0.000004340 -0.000935592 16 6 0.001319097 -0.000004109 -0.000935622 17 6 0.000679326 0.000002990 -0.000408747 18 8 0.000390543 0.000000066 -0.000109591 19 6 0.000679311 -0.000002842 -0.000408714 20 1 0.000147850 -0.000004227 -0.000101299 21 1 0.000147853 0.000004253 -0.000101305 22 8 0.000586109 -0.000009354 -0.000290213 23 8 0.000586122 0.000009519 -0.000290262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319097 RMS 0.000463598 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 9.57621 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.670937 0.760992 -0.430793 2 6 0 -2.670863 -0.760912 -0.431133 3 6 0 -1.839155 -1.409491 0.610242 4 6 0 -1.123450 -0.724587 1.516233 5 6 0 -1.123428 0.723951 1.516483 6 6 0 -1.839147 1.409188 0.610755 7 1 0 -2.321574 1.128519 -1.435977 8 1 0 -3.728004 -1.127506 -0.310229 9 1 0 -1.849269 -2.510927 0.602193 10 1 0 -0.518407 -1.231958 2.283393 11 1 0 -0.518340 1.231039 2.283794 12 1 0 -1.849229 2.510627 0.603085 13 1 0 -3.728096 1.127431 -0.309562 14 1 0 -2.321307 -1.127959 -1.436427 15 6 0 0.689882 0.674538 -1.468961 16 6 0 0.689982 -0.674500 -1.468921 17 6 0 1.606389 -1.136336 -0.378804 18 8 0 2.155217 0.000178 0.248575 19 6 0 1.606220 1.136573 -0.378871 20 1 0 0.145369 1.380089 -2.096941 21 1 0 0.145575 -1.380169 -2.096860 22 8 0 1.947151 2.223334 0.049882 23 8 0 1.947482 -2.223021 0.050013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521904 0.000000 3 C 2.546883 1.482179 0.000000 4 C 2.896993 2.487577 1.342441 0.000000 5 C 2.487577 2.896995 2.425925 1.448538 0.000000 6 C 1.482179 2.546884 2.818679 2.425924 1.342440 7 H 1.125845 2.168332 3.295639 3.685789 3.211891 8 H 2.167567 1.125414 2.120031 3.206557 3.680840 9 H 3.528123 2.192107 1.101512 2.133845 3.439071 10 H 3.996504 3.496227 2.139001 1.100926 2.186271 11 H 3.496227 3.996505 3.393778 2.186271 1.100926 12 H 2.192107 3.528124 3.920138 3.439070 2.133845 13 H 1.125415 2.167570 3.293950 3.680716 3.206482 14 H 2.168335 1.125846 2.121459 3.211818 3.685670 15 C 3.518576 3.798974 3.881017 3.762593 3.493338 16 C 3.799228 3.518487 3.355543 3.493164 3.762547 17 C 4.679538 4.294015 3.595080 3.348541 3.808501 18 O 4.932763 4.932779 4.251233 3.589137 3.589005 19 C 4.293929 4.679382 4.396748 3.808731 3.348671 20 H 3.330302 3.910238 4.364508 4.369735 3.885511 21 H 3.910638 3.330232 3.356846 3.885184 4.369661 22 O 4.867877 5.519343 5.277076 4.502112 3.718537 23 O 5.519538 4.868097 3.913349 3.718296 4.501740 6 7 8 9 10 6 C 0.000000 7 H 2.121467 0.000000 8 H 3.294056 2.887040 0.000000 9 H 3.920138 4.197949 2.505198 0.000000 10 H 3.393778 4.759934 4.127868 2.496676 0.000000 11 H 2.139002 4.135077 4.753276 4.312942 2.462997 12 H 1.101512 2.508208 4.195229 5.021555 4.312942 13 H 2.120023 1.801976 2.254936 4.195109 4.753128 14 H 3.295535 2.256478 1.801976 2.508265 4.135013 15 C 3.355729 3.045661 4.909963 4.569918 4.378910 16 C 3.881148 3.510190 4.589813 3.756298 3.981310 17 C 4.396662 4.655757 5.334841 3.846222 3.407521 18 O 4.251051 4.914522 6.016329 4.739895 3.578675 19 C 3.595029 4.067567 5.795231 5.119291 4.148690 20 H 3.357197 2.566314 4.948069 5.138473 5.143026 21 H 4.364724 3.580098 4.273231 3.541596 4.432771 22 O 3.913242 4.650635 6.600393 6.093527 4.796519 23 O 5.276924 5.627239 5.791465 3.847480 3.471426 11 12 13 14 15 11 H 0.000000 12 H 2.496677 0.000000 13 H 4.127803 2.505254 0.000000 14 H 4.759791 4.197830 2.887155 0.000000 15 C 3.981540 3.756552 4.589972 3.509603 0.000000 16 C 4.378812 4.570104 4.910243 3.045414 1.349038 17 C 4.148297 5.119155 5.795357 4.067608 2.303842 18 O 3.578414 4.739581 6.016277 4.914387 2.356246 19 C 3.407706 3.846088 5.334774 4.655320 1.497146 20 H 4.433234 3.542130 4.273440 3.579256 1.090255 21 H 5.142891 5.138798 4.948517 2.566182 2.216382 22 O 3.471837 3.847216 5.791254 5.626723 2.507265 23 O 4.795892 6.093302 6.600530 4.650938 3.504951 16 17 18 19 20 16 C 0.000000 17 C 1.497147 0.000000 18 O 2.356246 1.409425 0.000000 19 C 2.303842 2.272909 1.409425 0.000000 20 H 2.216382 3.379196 3.383059 2.268292 0.000000 21 H 1.090255 2.268293 3.383059 3.379196 2.760258 22 O 3.504951 3.404008 2.241694 1.217010 2.926829 23 O 2.507266 1.217010 2.241694 3.404008 4.565021 21 22 23 21 H 0.000000 22 O 4.565021 0.000000 23 O 2.926830 4.446355 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501540 0.6762476 0.5579645 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.4037901074 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.898085589310E-01 A.U. after 11 cycles Convg = 0.5222D-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 -0.000510696 0.000003257 0.000254935 2 6 -0.000510520 -0.000003352 0.000254836 3 6 -0.000893357 0.000004192 0.000553890 4 6 -0.001139844 -0.000001185 0.000746381 5 6 -0.001139664 0.000000906 0.000746248 6 6 -0.000893123 -0.000004393 0.000553730 7 1 -0.000013325 -0.000001579 0.000037751 8 1 -0.000041312 0.000000943 -0.000013301 9 1 -0.000078676 0.000000512 0.000049050 10 1 -0.000117554 0.000001128 0.000076293 11 1 -0.000117516 -0.000001153 0.000076272 12 1 -0.000078635 -0.000000528 0.000049022 13 1 -0.000041348 -0.000000951 -0.000013240 14 1 -0.000013265 0.000001588 0.000037774 15 6 0.001247492 0.000004189 -0.000876160 16 6 0.001247512 -0.000003965 -0.000876191 17 6 0.000647900 0.000003153 -0.000389054 18 8 0.000376412 0.000000066 -0.000112424 19 6 0.000647887 -0.000003011 -0.000389015 20 1 0.000139766 -0.000004049 -0.000094431 21 1 0.000139769 0.000004074 -0.000094436 22 8 0.000571040 -0.000008090 -0.000288935 23 8 0.000571056 0.000008247 -0.000288998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247512 RMS 0.000441618 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 9.83506 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676232 0.760986 -0.428169 2 6 0 -2.676155 -0.760908 -0.428511 3 6 0 -1.848397 -1.409482 0.615987 4 6 0 -1.135340 -0.724581 1.524021 5 6 0 -1.135317 0.723942 1.524269 6 6 0 -1.848387 1.409177 0.616497 7 1 0 -2.322919 1.128484 -1.431983 8 1 0 -3.733752 -1.127523 -0.311773 9 1 0 -1.858901 -2.510905 0.608203 10 1 0 -0.532857 -1.231933 2.293179 11 1 0 -0.532785 1.231010 2.293576 12 1 0 -1.858856 2.510603 0.609092 13 1 0 -3.733847 1.127446 -0.311098 14 1 0 -2.322643 -1.127923 -1.432432 15 6 0 0.702718 0.674522 -1.478061 16 6 0 0.702818 -0.674483 -1.478022 17 6 0 1.613152 -1.136326 -0.382808 18 8 0 2.158265 0.000178 0.247783 19 6 0 1.612982 1.136565 -0.382874 20 1 0 0.161903 1.380082 -2.109218 21 1 0 0.162109 -1.380160 -2.109138 22 8 0 1.951669 2.223324 0.047614 23 8 0 1.952000 -2.223009 0.047745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521894 0.000000 3 C 2.546862 1.482163 0.000000 4 C 2.896947 2.487531 1.342411 0.000000 5 C 2.487530 2.896948 2.425894 1.448522 0.000000 6 C 1.482163 2.546863 2.818660 2.425893 1.342411 7 H 1.125845 2.168302 3.295546 3.685396 3.211460 8 H 2.167571 1.125409 2.120095 3.206906 3.681146 9 H 3.528083 2.192070 1.101500 2.133827 3.439038 10 H 3.996439 3.496168 2.138959 1.100908 2.186236 11 H 3.496168 3.996440 3.393722 2.186235 1.100907 12 H 2.192070 3.528084 3.920105 3.439038 2.133827 13 H 1.125410 2.167574 3.293996 3.681018 3.206828 14 H 2.168305 1.125846 2.121368 3.211384 3.685272 15 C 3.539358 3.818219 3.903370 3.787934 3.520625 16 C 3.818474 3.539266 3.381390 3.520454 3.787886 17 C 4.690487 4.305948 3.613105 3.370421 3.827743 18 O 4.940456 4.940470 4.263340 3.605815 3.605681 19 C 4.305865 4.690329 4.411488 3.827974 3.370549 20 H 3.356220 3.932326 4.387450 4.394641 3.913506 21 H 3.932727 3.356147 3.386636 3.913183 4.394565 22 O 4.876707 5.527123 5.287800 4.516586 3.736059 23 O 5.527319 4.876924 3.927817 3.735820 4.516212 6 7 8 9 10 6 C 0.000000 7 H 2.121377 0.000000 8 H 3.294106 2.887020 0.000000 9 H 3.920105 4.197954 2.505029 0.000000 10 H 3.393721 4.759487 4.128245 2.496659 0.000000 11 H 2.138959 4.134596 4.753600 4.312887 2.462943 12 H 1.101500 2.508304 4.195138 5.021508 4.312887 13 H 2.120086 1.801972 2.254968 4.195013 4.753447 14 H 3.295438 2.256407 1.801972 2.508364 4.134530 15 C 3.381572 3.059850 4.928474 4.589263 4.402666 16 C 3.903498 3.522484 4.609613 3.779840 4.007443 17 C 4.411400 4.660771 5.347383 3.863511 3.431530 18 O 4.263155 4.916879 6.025005 4.751112 3.597761 19 C 3.613051 4.073329 5.806782 5.132274 4.168413 20 H 3.386981 2.587719 4.969408 5.158276 5.165890 21 H 4.387663 3.595441 4.297915 3.570295 4.459299 22 O 3.927708 4.654029 6.609186 6.103083 4.811884 23 O 5.287646 5.630012 5.801476 3.862637 3.492667 11 12 13 14 15 11 H 0.000000 12 H 2.496660 0.000000 13 H 4.128178 2.505087 0.000000 14 H 4.759338 4.197831 2.887139 0.000000 15 C 4.007667 3.780087 4.609777 3.521889 0.000000 16 C 4.402564 4.589443 4.928758 3.059592 1.349005 17 C 4.168016 5.132134 5.806910 4.073361 2.303832 18 O 3.597495 4.750794 6.024954 4.916734 2.356246 19 C 3.431708 3.863372 5.347319 4.660325 1.497164 20 H 4.459755 3.570820 4.298131 3.594593 1.090255 21 H 5.165751 5.158595 4.969860 2.587576 2.216356 22 O 3.493071 3.862368 5.801268 5.629488 2.507259 23 O 4.811254 6.102854 6.609325 4.654322 3.504922 16 17 18 19 20 16 C 0.000000 17 C 1.497164 0.000000 18 O 2.356246 1.409409 0.000000 19 C 2.303831 2.272891 1.409410 0.000000 20 H 2.216356 3.379190 3.383054 2.268303 0.000000 21 H 1.090255 2.268303 3.383054 3.379190 2.760242 22 O 3.504922 3.403983 2.241679 1.216994 2.926815 23 O 2.507260 1.216994 2.241679 3.403983 4.564998 21 22 23 21 H 0.000000 22 O 4.564997 0.000000 23 O 2.926816 4.446333 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1475919 0.6711702 0.5551060 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8606152730 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.900862572550E-01 A.U. after 11 cycles Convg = 0.5042D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=3.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.35D-04 Max=1.43D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.16D-05 Max=2.11D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.33D-06 Max=5.11D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.98D-07 Max=9.91D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=8.39D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000482480 0.000003193 0.000239508 2 6 -0.000482278 -0.000003292 0.000239391 3 6 -0.000846605 0.000004727 0.000522381 4 6 -0.001097246 -0.000001643 0.000715988 5 6 -0.001097052 0.000001378 0.000715839 6 6 -0.000846357 -0.000004918 0.000522206 7 1 -0.000012960 -0.000001417 0.000035763 8 1 -0.000038747 0.000001000 -0.000012516 9 1 -0.000073847 0.000000484 0.000045654 10 1 -0.000113645 0.000001146 0.000073138 11 1 -0.000113603 -0.000001169 0.000073115 12 1 -0.000073802 -0.000000499 0.000045623 13 1 -0.000038788 -0.000001011 -0.000012448 14 1 -0.000012892 0.000001430 0.000035788 15 6 0.001178325 0.000004027 -0.000819123 16 6 0.001178340 -0.000003808 -0.000819150 17 6 0.000617542 0.000003274 -0.000369610 18 8 0.000363432 0.000000061 -0.000114651 19 6 0.000617532 -0.000003138 -0.000369571 20 1 0.000131917 -0.000003876 -0.000087867 21 1 0.000131919 0.000003901 -0.000087872 22 8 0.000555638 -0.000007000 -0.000285757 23 8 0.000555657 0.000007151 -0.000285829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178340 RMS 0.000420152 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 10.09390 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.681503 0.760981 -0.425576 2 6 0 -2.681424 -0.760903 -0.425919 3 6 0 -1.857621 -1.409472 0.621682 4 6 0 -1.147368 -0.724575 1.531874 5 6 0 -1.147342 0.723933 1.532121 6 6 0 -1.857608 1.409165 0.622191 7 1 0 -2.324308 1.128460 -1.428018 8 1 0 -3.739460 -1.127530 -0.313303 9 1 0 -1.868425 -2.510882 0.614091 10 1 0 -0.547510 -1.231910 2.303068 11 1 0 -0.547433 1.230984 2.303461 12 1 0 -1.868375 2.510578 0.614975 13 1 0 -3.739559 1.127451 -0.312617 14 1 0 -2.324022 -1.127898 -1.428466 15 6 0 0.715471 0.674508 -1.487011 16 6 0 0.715571 -0.674467 -1.486973 17 6 0 1.619936 -1.136317 -0.386807 18 8 0 2.161366 0.000179 0.246930 19 6 0 1.619766 1.136557 -0.386873 20 1 0 0.178310 1.380082 -2.121265 21 1 0 0.178516 -1.380157 -2.121186 22 8 0 1.956293 2.223317 0.045259 23 8 0 1.956624 -2.223002 0.045389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521885 0.000000 3 C 2.546841 1.482148 0.000000 4 C 2.896905 2.487489 1.342384 0.000000 5 C 2.487489 2.896906 2.425863 1.448507 0.000000 6 C 1.482147 2.546842 2.818637 2.425862 1.342384 7 H 1.125841 2.168278 3.295477 3.685089 3.211123 8 H 2.167569 1.125406 2.120144 3.207179 3.681383 9 H 3.528044 2.192034 1.101489 2.133809 3.439006 10 H 3.996378 3.496113 2.138919 1.100890 2.186202 11 H 3.496112 3.996379 3.393668 2.186202 1.100890 12 H 2.192034 3.528044 3.920070 3.439006 2.133810 13 H 1.125407 2.167572 3.294023 3.681250 3.207098 14 H 2.168282 1.125843 2.121302 3.211043 3.684959 15 C 3.559994 3.837345 3.925603 3.813302 3.547911 16 C 3.837602 3.559900 3.407048 3.547745 3.813252 17 C 4.701449 4.317889 3.631124 3.392468 3.847160 18 O 4.948179 4.948191 4.275489 3.622716 3.622580 19 C 4.317809 4.701289 4.426247 3.847393 3.392592 20 H 3.381890 3.954251 4.410259 4.419551 3.941461 21 H 3.954653 3.381814 3.416144 3.941143 4.419473 22 O 4.885618 5.534980 5.298619 4.531314 3.753859 23 O 5.535177 4.885832 3.942386 3.753624 4.530938 6 7 8 9 10 6 C 0.000000 7 H 2.121310 0.000000 8 H 3.294137 2.886995 0.000000 9 H 3.920070 4.197958 2.504894 0.000000 10 H 3.393668 4.759134 4.128539 2.496643 0.000000 11 H 2.138919 4.134214 4.753849 4.312836 2.462895 12 H 1.101489 2.508375 4.195056 5.021459 4.312836 13 H 2.120134 1.801958 2.254981 4.194925 4.753690 14 H 3.295364 2.256358 1.801959 2.508436 4.134145 15 C 3.407225 3.074054 4.946852 4.608456 4.426539 16 C 3.925728 3.534811 4.629263 3.803147 4.033674 17 C 4.426156 4.665875 5.359907 3.880707 3.455776 18 O 4.275303 4.919323 6.033684 4.762295 3.617147 19 C 3.631068 4.079187 5.818317 5.145213 4.188377 20 H 3.416483 2.609023 4.990568 5.177925 5.188838 21 H 4.410468 3.610785 4.322361 3.598646 4.485879 22 O 3.942275 4.657553 6.618032 6.112666 4.827559 23 O 5.298462 5.632903 5.811549 3.877796 3.514266 11 12 13 14 15 11 H 0.000000 12 H 2.496643 0.000000 13 H 4.128469 2.504955 0.000000 14 H 4.758978 4.197829 2.887120 0.000000 15 C 4.033890 3.803387 4.629433 3.534206 0.000000 16 C 4.426433 4.608630 4.947141 3.073784 1.348975 17 C 4.187976 5.145067 5.818447 4.079207 2.303822 18 O 3.616876 4.761971 6.033635 4.919168 2.356244 19 C 3.455946 3.880562 5.359847 4.665419 1.497179 20 H 4.486327 3.599160 4.322583 3.609931 1.090254 21 H 5.188695 5.178239 4.991025 2.608868 2.216337 22 O 3.514661 3.877522 5.811345 5.632371 2.507250 23 O 4.826925 6.112431 6.618172 4.657835 3.504893 16 17 18 19 20 16 C 0.000000 17 C 1.497179 0.000000 18 O 2.356245 1.409394 0.000000 19 C 2.303821 2.272873 1.409394 0.000000 20 H 2.216337 3.379185 3.383045 2.268307 0.000000 21 H 1.090254 2.268308 3.383045 3.379185 2.760239 22 O 3.504893 3.403962 2.241667 1.216979 2.926789 23 O 2.507250 1.216979 2.241667 3.403962 4.564976 21 22 23 21 H 0.000000 22 O 4.564975 0.000000 23 O 2.926790 4.446319 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1450849 0.6661275 0.5522376 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3206206389 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.903500725932E-01 A.U. after 11 cycles Convg = 0.4957D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.17D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.75D-04 Max=7.86D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.41D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.08D-05 Max=2.01D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.28D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.94D-07 Max=9.83D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.06D-07 Max=8.37D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.73D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.28D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000456622 0.000003130 0.000225230 2 6 -0.000456388 -0.000003234 0.000225093 3 6 -0.000802234 0.000005159 0.000492170 4 6 -0.001053407 -0.000002048 0.000684002 5 6 -0.001053199 0.000001799 0.000683842 6 6 -0.000801966 -0.000005339 0.000491982 7 1 -0.000012681 -0.000001278 0.000033889 8 1 -0.000036388 0.000001039 -0.000011724 9 1 -0.000069388 0.000000467 0.000042518 10 1 -0.000109483 0.000001160 0.000069778 11 1 -0.000109436 -0.000001181 0.000069752 12 1 -0.000069342 -0.000000481 0.000042483 13 1 -0.000036435 -0.000001055 -0.000011647 14 1 -0.000012605 0.000001295 0.000033916 15 6 0.001111607 0.000003857 -0.000764493 16 6 0.001111622 -0.000003645 -0.000764522 17 6 0.000588230 0.000003358 -0.000350472 18 8 0.000351463 0.000000057 -0.000116284 19 6 0.000588219 -0.000003226 -0.000350433 20 1 0.000124318 -0.000003710 -0.000081609 21 1 0.000124319 0.000003734 -0.000081613 22 8 0.000539888 -0.000006071 -0.000280887 23 8 0.000539909 0.000006213 -0.000280970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111622 RMS 0.000399209 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 10.35275 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.686768 0.760976 -0.423006 2 6 0 -2.686686 -0.760899 -0.423351 3 6 0 -1.866836 -1.409461 0.627330 4 6 0 -1.159519 -0.724568 1.539773 5 6 0 -1.159490 0.723924 1.540017 6 6 0 -1.866820 1.409152 0.627836 7 1 0 -2.325756 1.128446 -1.424076 8 1 0 -3.745146 -1.127530 -0.314811 9 1 0 -1.877865 -2.510858 0.619870 10 1 0 -0.562340 -1.231891 2.313026 11 1 0 -0.562256 1.230961 2.313415 12 1 0 -1.877807 2.510552 0.620749 13 1 0 -3.745249 1.127447 -0.314114 14 1 0 -2.325457 -1.127882 -1.424523 15 6 0 0.728142 0.674496 -1.495812 16 6 0 0.728243 -0.674452 -1.495773 17 6 0 1.626745 -1.136308 -0.390800 18 8 0 2.164529 0.000179 0.246017 19 6 0 1.626575 1.136549 -0.390865 20 1 0 0.194589 1.380088 -2.133081 21 1 0 0.194795 -1.380160 -2.133003 22 8 0 1.961024 2.223314 0.042825 23 8 0 1.961356 -2.222998 0.042954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521875 0.000000 3 C 2.546820 1.482133 0.000000 4 C 2.896866 2.487451 1.342359 0.000000 5 C 2.487451 2.896868 2.425833 1.448492 0.000000 6 C 1.482133 2.546821 2.818613 2.425833 1.342359 7 H 1.125835 2.168259 3.295429 3.684857 3.210866 8 H 2.167562 1.125405 2.120181 3.207387 3.681560 9 H 3.528005 2.191999 1.101478 2.133793 3.438975 10 H 3.996322 3.496061 2.138881 1.100872 2.186170 11 H 3.496060 3.996323 3.393618 2.186170 1.100872 12 H 2.191999 3.528006 3.920034 3.438975 2.133793 13 H 1.125406 2.167565 3.294034 3.681421 3.207302 14 H 2.168263 1.125836 2.121255 3.210782 3.684720 15 C 3.580503 3.856369 3.947724 3.838674 3.575172 16 C 3.856629 3.580406 3.432527 3.575010 3.838622 17 C 4.712443 4.329859 3.649152 3.414660 3.866733 18 O 4.955955 4.955964 4.287702 3.639829 3.639690 19 C 4.329783 4.712281 4.441037 3.866968 3.414781 20 H 3.407326 3.976021 4.432936 4.444439 3.969349 21 H 3.976425 3.407246 3.445376 3.969036 4.444359 22 O 4.894630 5.542929 5.309540 4.546279 3.771918 23 O 5.543128 4.894840 3.957068 3.771686 4.545902 6 7 8 9 10 6 C 0.000000 7 H 2.121264 0.000000 8 H 3.294154 2.886965 0.000000 9 H 3.920034 4.197959 2.504789 0.000000 10 H 3.393617 4.758861 4.128762 2.496626 0.000000 11 H 2.138881 4.133918 4.754034 4.312787 2.462852 12 H 1.101478 2.508423 4.194981 5.021411 4.312787 13 H 2.120171 1.801937 2.254977 4.194844 4.753867 14 H 3.295310 2.256329 1.801937 2.508487 4.133845 15 C 3.432700 3.088286 4.965115 4.627512 4.450495 16 C 3.947844 3.547181 4.648781 3.826243 4.059963 17 C 4.440944 4.671085 5.372436 3.897837 3.480216 18 O 4.287512 4.921875 6.042393 4.773471 3.636803 19 C 3.649092 4.085158 5.829857 5.158126 4.208549 20 H 3.445709 2.630237 5.011563 5.197429 5.211837 21 H 4.433142 3.626135 4.346582 3.626666 4.512472 22 O 3.956954 4.661225 6.626948 6.122290 4.843513 23 O 5.309381 5.635927 5.821701 3.892982 3.536179 11 12 13 14 15 11 H 0.000000 12 H 2.496626 0.000000 13 H 4.128688 2.504853 0.000000 14 H 4.758697 4.197825 2.887096 0.000000 15 C 4.060171 3.826474 4.648957 3.546565 0.000000 16 C 4.450382 4.627679 4.965409 3.088003 1.348948 17 C 4.208143 5.157975 5.829990 4.085163 2.303812 18 O 3.636525 4.773141 6.042347 4.921707 2.356242 19 C 3.480377 3.897685 5.372380 4.670617 1.497191 20 H 4.512912 3.627169 4.346813 3.625272 1.090253 21 H 5.211689 5.197737 5.012024 2.630068 2.216322 22 O 3.536564 3.892702 5.821502 5.635384 2.507237 23 O 4.842875 6.122051 6.627089 4.661494 3.504866 16 17 18 19 20 16 C 0.000000 17 C 1.497192 0.000000 18 O 2.356242 1.409379 0.000000 19 C 2.303812 2.272857 1.409379 0.000000 20 H 2.216322 3.379181 3.383034 2.268306 0.000000 21 H 1.090253 2.268307 3.383035 3.379181 2.760248 22 O 3.504865 3.403944 2.241658 1.216964 2.926754 23 O 2.507238 1.216964 2.241658 3.403943 4.564955 21 22 23 21 H 0.000000 22 O 4.564955 0.000000 23 O 2.926756 4.446312 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1426366 0.6611178 0.5493579 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.7837100229 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.906003612986E-01 A.U. after 11 cycles Convg = 0.5123D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.65D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=3.07D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.71D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.39D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.98D-05 Max=1.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.22D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.89D-07 Max=9.76D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.06D-07 Max=8.34D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.28D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432967 0.000003067 0.000212045 2 6 -0.000432701 -0.000003176 0.000211884 3 6 -0.000760036 0.000005500 0.000463171 4 6 -0.001008659 -0.000002405 0.000650846 5 6 -0.001008435 0.000002171 0.000650671 6 6 -0.000759759 -0.000005671 0.000462971 7 1 -0.000012495 -0.000001160 0.000032112 8 1 -0.000034228 0.000001065 -0.000010912 9 1 -0.000065256 0.000000455 0.000039608 10 1 -0.000105113 0.000001169 0.000066265 11 1 -0.000105063 -0.000001187 0.000066238 12 1 -0.000065205 -0.000000468 0.000039571 13 1 -0.000034282 -0.000001084 -0.000010825 14 1 -0.000012409 0.000001182 0.000032142 15 6 0.001047397 0.000003684 -0.000712300 16 6 0.001047403 -0.000003478 -0.000712324 17 6 0.000559941 0.000003405 -0.000331698 18 8 0.000340366 0.000000053 -0.000117327 19 6 0.000559932 -0.000003279 -0.000331656 20 1 0.000116982 -0.000003550 -0.000075659 21 1 0.000116982 0.000003573 -0.000075662 22 8 0.000523792 -0.000005282 -0.000274535 23 8 0.000523816 0.000005417 -0.000274626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047403 RMS 0.000378809 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 10.61160 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.692044 0.760971 -0.420454 2 6 0 -2.691958 -0.760895 -0.420801 3 6 0 -1.876053 -1.409450 0.632932 4 6 0 -1.171778 -0.724562 1.547696 5 6 0 -1.171747 0.723915 1.547938 6 6 0 -1.876034 1.409138 0.633436 7 1 0 -2.327280 1.128442 -1.420153 8 1 0 -3.750826 -1.127523 -0.316289 9 1 0 -1.887240 -2.510835 0.625551 10 1 0 -0.577318 -1.231874 2.323024 11 1 0 -0.577228 1.230941 2.323408 12 1 0 -1.887175 2.510527 0.626424 13 1 0 -3.750933 1.127436 -0.315579 14 1 0 -2.326967 -1.127874 -1.420599 15 6 0 0.740736 0.674485 -1.504462 16 6 0 0.740837 -0.674438 -1.504424 17 6 0 1.633585 -1.136299 -0.394784 18 8 0 2.167763 0.000180 0.245043 19 6 0 1.633415 1.136542 -0.394849 20 1 0 0.210738 1.380098 -2.144665 21 1 0 0.210944 -1.380167 -2.144588 22 8 0 1.965864 2.223314 0.040319 23 8 0 1.966196 -2.222996 0.040447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521866 0.000000 3 C 2.546800 1.482119 0.000000 4 C 2.896831 2.487418 1.342336 0.000000 5 C 2.487417 2.896832 2.425805 1.448477 0.000000 6 C 1.482119 2.546801 2.818588 2.425804 1.342336 7 H 1.125826 2.168245 3.295399 3.684689 3.210680 8 H 2.167551 1.125406 2.120207 3.207539 3.681687 9 H 3.527967 2.191965 1.101467 2.133778 3.438944 10 H 3.996269 3.496012 2.138844 1.100855 2.186141 11 H 3.496012 3.996270 3.393570 2.186141 1.100855 12 H 2.191965 3.527968 3.919997 3.438944 2.133778 13 H 1.125408 2.167555 3.294031 3.681539 3.207449 14 H 2.168250 1.125827 2.121226 3.210591 3.684545 15 C 3.600907 3.875310 3.969738 3.864028 3.602385 16 C 3.875572 3.600805 3.457839 3.602228 3.863972 17 C 4.723490 4.341881 3.667202 3.436978 3.886445 18 O 4.963810 4.963816 4.299996 3.657143 3.657001 19 C 4.341809 4.723325 4.455870 3.886683 3.437094 20 H 3.432545 3.997650 4.455483 4.469282 3.997144 21 H 3.998055 3.432459 3.474339 3.996836 4.469199 22 O 4.903761 5.550986 5.320573 4.561465 3.790213 23 O 5.551188 4.903966 3.971873 3.789985 4.561085 6 7 8 9 10 6 C 0.000000 7 H 2.121235 0.000000 8 H 3.294157 2.886931 0.000000 9 H 3.919997 4.197960 2.504709 0.000000 10 H 3.393569 4.758658 4.128924 2.496608 0.000000 11 H 2.138844 4.133695 4.754164 4.312741 2.462815 12 H 1.101467 2.508451 4.194914 5.021362 4.312741 13 H 2.120197 1.801908 2.254959 4.194770 4.753988 14 H 3.295274 2.256316 1.801908 2.508519 4.133618 15 C 3.458006 3.102565 4.983283 4.646447 4.474497 16 C 3.969855 3.559609 4.668188 3.849147 4.086273 17 C 4.455773 4.676418 5.384990 3.914925 3.504812 18 O 4.299803 4.924558 6.051157 4.784666 3.656697 19 C 3.667139 4.091262 5.841422 5.171033 4.228897 20 H 3.474666 2.651374 5.032406 5.216797 5.234853 21 H 4.455683 3.641498 4.370598 3.654374 4.539042 22 O 3.971756 4.665063 6.635949 6.131972 4.859716 23 O 5.320410 5.639098 5.831952 3.908217 3.558363 11 12 13 14 15 11 H 0.000000 12 H 2.496609 0.000000 13 H 4.128846 2.504776 0.000000 14 H 4.758485 4.197818 2.887070 0.000000 15 C 4.086473 3.849368 4.668372 3.558979 0.000000 16 C 4.474378 4.646607 4.983583 3.102265 1.348923 17 C 4.228485 5.170875 5.841559 4.091252 2.303802 18 O 3.656411 4.784330 6.051113 4.924375 2.356239 19 C 3.504964 3.914765 5.384940 4.675936 1.497203 20 H 4.539473 3.654865 4.370839 3.640624 1.090252 21 H 5.234700 5.217097 5.032874 2.651189 2.216311 22 O 3.558738 3.907930 5.831757 5.638541 2.507222 23 O 4.859073 6.131727 6.636092 4.665318 3.504839 16 17 18 19 20 16 C 0.000000 17 C 1.497203 0.000000 18 O 2.356240 1.409365 0.000000 19 C 2.303802 2.272841 1.409365 0.000000 20 H 2.216311 3.379177 3.383021 2.268301 0.000000 21 H 1.090252 2.268302 3.383021 3.379177 2.760265 22 O 3.504839 3.403928 2.241652 1.216950 2.926711 23 O 2.507223 1.216950 2.241651 3.403928 4.564936 21 22 23 21 H 0.000000 22 O 4.564936 0.000000 23 O 2.926713 4.446311 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1402504 0.6561393 0.5464653 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2497745937 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.908374941291E-01 A.U. after 11 cycles Convg = 0.5272D-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 -0.000411380 0.000003000 0.000199891 2 6 -0.000411077 -0.000003114 0.000199709 3 6 -0.000719858 0.000005753 0.000435319 4 6 -0.000963318 -0.000002704 0.000616908 5 6 -0.000963076 0.000002486 0.000616719 6 6 -0.000719568 -0.000005915 0.000435110 7 1 -0.000012402 -0.000001057 0.000030422 8 1 -0.000032260 0.000001077 -0.000010072 9 1 -0.000061408 0.000000447 0.000036895 10 1 -0.000100580 0.000001171 0.000062649 11 1 -0.000100526 -0.000001187 0.000062621 12 1 -0.000061354 -0.000000460 0.000036856 13 1 -0.000032321 -0.000001101 -0.000009974 14 1 -0.000012306 0.000001084 0.000030455 15 6 0.000985739 0.000003509 -0.000662564 16 6 0.000985742 -0.000003312 -0.000662585 17 6 0.000532664 0.000003426 -0.000313330 18 8 0.000330017 0.000000051 -0.000117790 19 6 0.000532659 -0.000003303 -0.000313289 20 1 0.000109924 -0.000003396 -0.000070016 21 1 0.000109922 0.000003417 -0.000070018 22 8 0.000507372 -0.000004615 -0.000266910 23 8 0.000507395 0.000004740 -0.000267006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985742 RMS 0.000358976 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 10.87045 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.697348 0.760966 -0.417912 2 6 0 -2.697258 -0.760891 -0.418262 3 6 0 -1.885282 -1.409438 0.638489 4 6 0 -1.184133 -0.724557 1.555625 5 6 0 -1.184098 0.723906 1.555864 6 6 0 -1.885259 1.409124 0.638989 7 1 0 -2.328902 1.128445 -1.416243 8 1 0 -3.756517 -1.127510 -0.317726 9 1 0 -1.896569 -2.510812 0.631140 10 1 0 -0.592418 -1.231859 2.333032 11 1 0 -0.592320 1.230923 2.333409 12 1 0 -1.896496 2.510501 0.632007 13 1 0 -3.756630 1.127418 -0.317000 14 1 0 -2.328571 -1.127874 -1.416688 15 6 0 0.753254 0.674475 -1.512963 16 6 0 0.753355 -0.674426 -1.512925 17 6 0 1.640461 -1.136291 -0.398757 18 8 0 2.171078 0.000180 0.244009 19 6 0 1.640291 1.136536 -0.398821 20 1 0 0.226758 1.380113 -2.156019 21 1 0 0.226964 -1.380178 -2.155942 22 8 0 1.970815 2.223317 0.037751 23 8 0 1.971147 -2.222997 0.037878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521857 0.000000 3 C 2.546780 1.482107 0.000000 4 C 2.896799 2.487387 1.342315 0.000000 5 C 2.487387 2.896800 2.425777 1.448463 0.000000 6 C 1.482106 2.546780 2.818562 2.425776 1.342315 7 H 1.125814 2.168235 3.295386 3.684577 3.210553 8 H 2.167537 1.125409 2.120224 3.207643 3.681769 9 H 3.527930 2.191933 1.101457 2.133763 3.438914 10 H 3.996220 3.495966 2.138809 1.100838 2.186113 11 H 3.495966 3.996221 3.393524 2.186113 1.100838 12 H 2.191933 3.527931 3.919960 3.438914 2.133763 13 H 1.125410 2.167541 3.294015 3.681613 3.207548 14 H 2.168240 1.125816 2.121211 3.210459 3.684423 15 C 3.621225 3.894186 3.991655 3.889343 3.629528 16 C 3.894452 3.621118 3.482991 3.629376 3.889283 17 C 4.734610 4.353976 3.685288 3.459402 3.906278 18 O 4.971772 4.971774 4.312389 3.674646 3.674501 19 C 4.353910 4.734442 4.470756 3.906519 3.459513 20 H 3.457565 4.019151 4.477900 4.494057 4.024824 21 H 4.019558 3.457474 3.503040 4.024520 4.493971 22 O 4.913028 5.559168 5.331723 4.576854 3.808724 23 O 5.559373 4.913229 3.986810 3.808500 4.576472 6 7 8 9 10 6 C 0.000000 7 H 2.121222 0.000000 8 H 3.294150 2.886894 0.000000 9 H 3.919960 4.197961 2.504651 0.000000 10 H 3.393524 4.758515 4.129034 2.496590 0.000000 11 H 2.138809 4.133535 4.754248 4.312698 2.462782 12 H 1.101457 2.508462 4.194854 5.021313 4.312698 13 H 2.120213 1.801873 2.254928 4.194700 4.754060 14 H 3.295253 2.256318 1.801873 2.508534 4.133453 15 C 3.483153 3.116910 5.001377 4.665275 4.498512 16 C 3.991766 3.572114 4.687508 3.871876 4.112568 17 C 4.470655 4.681895 5.397593 3.931994 3.529525 18 O 4.312192 4.927397 6.060002 4.795905 3.676799 19 C 3.685221 4.097524 5.853034 5.183950 4.249389 20 H 3.503360 2.672453 5.053116 5.236036 5.257854 21 H 4.478095 3.656883 4.394428 3.681787 4.565553 22 O 3.986691 4.669090 6.645053 6.141721 4.876138 23 O 5.331557 5.642433 5.842318 3.923522 3.580775 11 12 13 14 15 11 H 0.000000 12 H 2.496591 0.000000 13 H 4.128952 2.504722 0.000000 14 H 4.758331 4.197810 2.887041 0.000000 15 C 4.112758 3.872087 4.687701 3.571467 0.000000 16 C 4.498386 4.665426 5.001684 3.116592 1.348901 17 C 4.248969 5.183785 5.853174 4.097495 2.303793 18 O 3.676505 4.795562 6.059961 4.927196 2.356236 19 C 3.529666 3.931825 5.397549 4.681396 1.497212 20 H 4.565974 3.682265 4.394682 3.655997 1.090250 21 H 5.257694 5.236328 5.053590 2.672249 2.216304 22 O 3.581138 3.923227 5.842129 5.641860 2.507205 23 O 4.875489 6.141470 6.645197 4.669328 3.504813 16 17 18 19 20 16 C 0.000000 17 C 1.497213 0.000000 18 O 2.356236 1.409351 0.000000 19 C 2.303793 2.272827 1.409351 0.000000 20 H 2.216304 3.379174 3.383006 2.268292 0.000000 21 H 1.090250 2.268293 3.383007 3.379174 2.760291 22 O 3.504813 3.403915 2.241647 1.216936 2.926662 23 O 2.507205 1.216936 2.241647 3.403915 4.564918 21 22 23 21 H 0.000000 22 O 4.564918 0.000000 23 O 2.926664 4.446314 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1379293 0.6511903 0.5435587 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.7186959492 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.910618590089E-01 A.U. after 11 cycles Convg = 0.5168D-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=7.95D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.05D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.79D-07 Max=9.63D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.05D-07 Max=8.29D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391719 0.000002925 0.000188717 2 6 -0.000391375 -0.000003043 0.000188503 3 6 -0.000681570 0.000005925 0.000408571 4 6 -0.000917672 -0.000002951 0.000582534 5 6 -0.000917415 0.000002748 0.000582335 6 6 -0.000681268 -0.000006076 0.000408353 7 1 -0.000012402 -0.000000967 0.000028807 8 1 -0.000030475 0.000001077 -0.000009199 9 1 -0.000057818 0.000000440 0.000034363 10 1 -0.000095929 0.000001166 0.000058978 11 1 -0.000095870 -0.000001179 0.000058947 12 1 -0.000057762 -0.000000452 0.000034322 13 1 -0.000030546 -0.000001106 -0.000009091 14 1 -0.000012295 0.000001000 0.000028843 15 6 0.000926690 0.000003338 -0.000615299 16 6 0.000926686 -0.000003146 -0.000615315 17 6 0.000506388 0.000003408 -0.000295426 18 8 0.000320293 0.000000046 -0.000117686 19 6 0.000506389 -0.000003295 -0.000295389 20 1 0.000103154 -0.000003247 -0.000064680 21 1 0.000103152 0.000003268 -0.000064683 22 8 0.000490670 -0.000004060 -0.000258203 23 8 0.000490694 0.000004180 -0.000258301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926690 RMS 0.000339737 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 11.12930 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702701 0.760961 -0.415373 2 6 0 -2.702605 -0.760888 -0.415726 3 6 0 -1.894531 -1.409425 0.644000 4 6 0 -1.196569 -0.724551 1.563540 5 6 0 -1.196531 0.723898 1.563777 6 6 0 -1.894504 1.409109 0.644497 7 1 0 -2.330644 1.128455 -1.412343 8 1 0 -3.762238 -1.127493 -0.319108 9 1 0 -1.905870 -2.510789 0.636647 10 1 0 -0.607612 -1.231846 2.343019 11 1 0 -0.607504 1.230907 2.343390 12 1 0 -1.905787 2.510476 0.637506 13 1 0 -3.762358 1.127394 -0.318363 14 1 0 -2.330292 -1.127879 -1.412787 15 6 0 0.765701 0.674466 -1.521314 16 6 0 0.765802 -0.674414 -1.521276 17 6 0 1.647376 -1.136283 -0.402717 18 8 0 2.174484 0.000181 0.242914 19 6 0 1.647206 1.136530 -0.402781 20 1 0 0.242651 1.380131 -2.167144 21 1 0 0.242857 -1.380193 -2.167067 22 8 0 1.975877 2.223321 0.035126 23 8 0 1.976209 -2.223001 0.035252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521849 0.000000 3 C 2.546760 1.482094 0.000000 4 C 2.896770 2.487360 1.342295 0.000000 5 C 2.487359 2.896771 2.425750 1.448449 0.000000 6 C 1.482094 2.546760 2.818535 2.425749 1.342295 7 H 1.125800 2.168229 3.295387 3.684512 3.210478 8 H 2.167520 1.125413 2.120234 3.207706 3.681814 9 H 3.527893 2.191901 1.101447 2.133749 3.438885 10 H 3.996174 3.495922 2.138776 1.100821 2.186088 11 H 3.495922 3.996175 3.393482 2.186088 1.100821 12 H 2.191901 3.527894 3.919923 3.438885 2.133749 13 H 1.125415 2.167524 3.293990 3.681648 3.207605 14 H 2.168234 1.125802 2.121209 3.210377 3.684348 15 C 3.641483 3.913019 4.013480 3.914597 3.656580 16 C 3.913289 3.641369 3.507996 3.656433 3.914534 17 C 4.745826 4.366169 3.703421 3.481912 3.926216 18 O 4.979865 4.979863 4.324898 3.692328 3.692178 19 C 4.366108 4.745653 4.485704 3.926461 3.482018 20 H 3.482409 4.040540 4.500189 4.518744 4.052364 21 H 4.040950 3.482310 3.531484 4.052066 4.518653 22 O 4.922452 5.567492 5.342998 4.592430 3.827429 23 O 5.567700 4.922648 4.001888 3.827210 4.592045 6 7 8 9 10 6 C 0.000000 7 H 2.121220 0.000000 8 H 3.294134 2.886853 0.000000 9 H 3.919923 4.197962 2.504611 0.000000 10 H 3.393481 4.758424 4.129101 2.496573 0.000000 11 H 2.138776 4.133429 4.754292 4.312657 2.462753 12 H 1.101447 2.508459 4.194799 5.021265 4.312657 13 H 2.120222 1.801832 2.254887 4.194635 4.754092 14 H 3.295245 2.256333 1.801833 2.508536 4.133342 15 C 3.508151 3.131346 5.019421 4.684008 4.522509 16 C 4.013586 3.584714 4.706764 3.894449 4.138813 17 C 4.485599 4.687539 5.410267 3.949063 3.554317 18 O 4.324698 4.930421 6.068952 4.807211 3.697079 19 C 3.703350 4.103970 5.864715 5.196892 4.269992 20 H 3.531798 2.693495 5.073712 5.255154 5.280809 21 H 4.500379 3.672305 4.418098 3.708920 4.591969 22 O 4.001765 4.673331 6.654276 6.151551 4.892746 23 O 5.342829 5.645951 5.852818 3.938913 3.603374 11 12 13 14 15 11 H 0.000000 12 H 2.496573 0.000000 13 H 4.129013 2.504687 0.000000 14 H 4.758228 4.197801 2.887011 0.000000 15 C 4.138992 3.894648 4.706969 3.584048 0.000000 16 C 4.522373 4.684149 5.019735 3.131006 1.348880 17 C 4.269564 5.196719 5.864859 4.103920 2.303785 18 O 3.696775 4.806859 6.068915 4.930200 2.356232 19 C 3.554445 3.948884 5.410231 4.687019 1.497221 20 H 4.592380 3.709384 4.418367 3.671404 1.090248 21 H 5.280642 5.255436 5.074194 2.693269 2.216300 22 O 3.603724 3.938608 5.852636 5.645359 2.507186 23 O 4.892091 6.151293 6.654422 4.673549 3.504788 16 17 18 19 20 16 C 0.000000 17 C 1.497221 0.000000 18 O 2.356232 1.409338 0.000000 19 C 2.303784 2.272813 1.409338 0.000000 20 H 2.216300 3.379171 3.382990 2.268280 0.000000 21 H 1.090248 2.268281 3.382990 3.379171 2.760323 22 O 3.504788 3.403904 2.241645 1.216923 2.926608 23 O 2.507187 1.216923 2.241645 3.403904 4.564902 21 22 23 21 H 0.000000 22 O 4.564901 0.000000 23 O 2.926610 4.446322 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1356761 0.6462692 0.5406368 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.1903481317 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.912738626370E-01 A.U. after 11 cycles Convg = 0.5017D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.60D-04 Max=7.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.14D-05 Max=1.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.93D-06 Max=5.06D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.72D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.04D-07 Max=8.26D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.65D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373858 0.000002841 0.000178457 2 6 -0.000373467 -0.000002963 0.000178210 3 6 -0.000645074 0.000006018 0.000382899 4 6 -0.000871999 -0.000003136 0.000548050 5 6 -0.000871729 0.000002948 0.000547838 6 6 -0.000644759 -0.000006161 0.000382674 7 1 -0.000012491 -0.000000885 0.000027258 8 1 -0.000028868 0.000001065 -0.000008294 9 1 -0.000054460 0.000000433 0.000031991 10 1 -0.000091196 0.000001153 0.000055289 11 1 -0.000091131 -0.000001164 0.000055257 12 1 -0.000054400 -0.000000444 0.000031947 13 1 -0.000028949 -0.000001099 -0.000008174 14 1 -0.000012372 0.000000925 0.000027298 15 6 0.000870291 0.000003170 -0.000570510 16 6 0.000870285 -0.000002986 -0.000570526 17 6 0.000481115 0.000003369 -0.000278032 18 8 0.000311084 0.000000042 -0.000117026 19 6 0.000481115 -0.000003258 -0.000277998 20 1 0.000096684 -0.000003105 -0.000059650 21 1 0.000096680 0.000003125 -0.000059652 22 8 0.000473741 -0.000003603 -0.000248604 23 8 0.000473758 0.000003714 -0.000248703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871999 RMS 0.000321120 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 11.38815 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.708121 0.760956 -0.412829 2 6 0 -2.708020 -0.760884 -0.413186 3 6 0 -1.903809 -1.409413 0.649464 4 6 0 -1.209072 -0.724546 1.571422 5 6 0 -1.209029 0.723890 1.571656 6 6 0 -1.903777 1.409095 0.649958 7 1 0 -2.332532 1.128471 -1.408448 8 1 0 -3.768008 -1.127472 -0.320420 9 1 0 -1.915157 -2.510767 0.642075 10 1 0 -0.622872 -1.231835 2.352958 11 1 0 -0.622754 1.230893 2.353321 12 1 0 -1.915064 2.510452 0.642926 13 1 0 -3.768136 1.127364 -0.319652 14 1 0 -2.332156 -1.127889 -1.408891 15 6 0 0.778081 0.674458 -1.529516 16 6 0 0.778181 -0.674403 -1.529479 17 6 0 1.654337 -1.136276 -0.406661 18 8 0 2.177988 0.000181 0.241760 19 6 0 1.654167 1.136524 -0.406725 20 1 0 0.258419 1.380151 -2.178042 21 1 0 0.258624 -1.380210 -2.177965 22 8 0 1.981051 2.223327 0.032454 23 8 0 1.981383 -2.223005 0.032579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521840 0.000000 3 C 2.546740 1.482083 0.000000 4 C 2.896743 2.487335 1.342277 0.000000 5 C 2.487334 2.896744 2.425724 1.448435 0.000000 6 C 1.482083 2.546741 2.818508 2.425723 1.342277 7 H 1.125784 2.168225 3.295400 3.684489 3.210446 8 H 2.167501 1.125418 2.120236 3.207735 3.681829 9 H 3.527858 2.191870 1.101437 2.133735 3.438857 10 H 3.996131 3.495881 2.138743 1.100805 2.186064 11 H 3.495881 3.996132 3.393441 2.186064 1.100805 12 H 2.191870 3.527859 3.919886 3.438857 2.133736 13 H 1.125420 2.167505 3.293955 3.681649 3.207626 14 H 2.168231 1.125786 2.121217 3.210338 3.684313 15 C 3.661704 3.931831 4.035220 3.939772 3.683520 16 C 3.932107 3.661582 3.532860 3.683378 3.939704 17 C 4.757160 4.378483 3.721613 3.504490 3.946242 18 O 4.988119 4.988111 4.337539 3.710176 3.710022 19 C 4.378430 4.756982 4.500725 3.946490 3.504590 20 H 3.507098 4.061836 4.522354 4.543320 4.079745 21 H 4.062250 3.506991 3.559681 4.079453 4.543226 22 O 4.932052 5.575975 5.354403 4.608173 3.846305 23 O 5.576187 4.932241 4.017113 3.846092 4.607785 6 7 8 9 10 6 C 0.000000 7 H 2.121230 0.000000 8 H 3.294110 2.886810 0.000000 9 H 3.919886 4.197963 2.504587 0.000000 10 H 3.393441 4.758378 4.129130 2.496554 0.000000 11 H 2.138744 4.133369 4.754303 4.312619 2.462728 12 H 1.101437 2.508443 4.194750 5.021218 4.312619 13 H 2.120224 1.801787 2.254836 4.194574 4.754088 14 H 3.295247 2.256360 1.801788 2.508526 4.133275 15 C 3.533010 3.145902 5.037438 4.702658 4.546452 16 C 4.035320 3.597436 4.725984 3.916880 4.164972 17 C 4.500615 4.693376 5.423037 3.966151 3.579149 18 O 4.337335 4.933662 6.078035 4.818604 3.717504 19 C 3.721537 4.110631 5.876487 5.209874 4.290674 20 H 3.559987 2.714525 5.094217 5.274157 5.303688 21 H 4.522538 3.687781 4.441635 3.735788 4.618259 22 O 4.016986 4.677810 6.663636 6.161470 4.909511 23 O 5.354230 5.649674 5.863471 3.954405 3.626116 11 12 13 14 15 11 H 0.000000 12 H 2.496555 0.000000 13 H 4.129035 2.504669 0.000000 14 H 4.758166 4.197790 2.886979 0.000000 15 C 4.165139 3.917066 4.726202 3.596745 0.000000 16 C 4.546307 4.702788 5.037763 3.145535 1.348861 17 C 4.290237 5.209691 5.876636 4.110555 2.303776 18 O 3.717189 4.818243 6.078003 4.933416 2.356228 19 C 3.579264 3.965962 5.423010 4.692832 1.497228 20 H 4.618657 3.736237 4.441921 3.686860 1.090246 21 H 5.303512 5.274428 5.094709 2.714274 2.216299 22 O 3.626451 3.954090 5.863298 5.649060 2.507166 23 O 4.908848 6.161204 6.663784 4.678006 3.504764 16 17 18 19 20 16 C 0.000000 17 C 1.497229 0.000000 18 O 2.356228 1.409325 0.000000 19 C 2.303776 2.272800 1.409325 0.000000 20 H 2.216299 3.379169 3.382973 2.268266 0.000000 21 H 1.090246 2.268267 3.382973 3.379169 2.760361 22 O 3.504764 3.403894 2.241644 1.216911 2.926551 23 O 2.507167 1.216911 2.241644 3.403894 4.564886 21 22 23 21 H 0.000000 22 O 4.564886 0.000000 23 O 2.926552 4.446332 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1334933 0.6413744 0.5376985 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6646015680 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.914739297033E-01 A.U. after 11 cycles Convg = 0.5036D-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 -0.000357672 0.000002743 0.000169055 2 6 -0.000357230 -0.000002871 0.000168776 3 6 -0.000610285 0.000006035 0.000358285 4 6 -0.000826558 -0.000003261 0.000513736 5 6 -0.000826269 0.000003088 0.000513509 6 6 -0.000609956 -0.000006168 0.000358052 7 1 -0.000012662 -0.000000811 0.000025767 8 1 -0.000027432 0.000001044 -0.000007358 9 1 -0.000051310 0.000000425 0.000029765 10 1 -0.000086415 0.000001133 0.000051621 11 1 -0.000086346 -0.000001141 0.000051587 12 1 -0.000051248 -0.000000435 0.000029719 13 1 -0.000027524 -0.000001083 -0.000007223 14 1 -0.000012530 0.000000857 0.000025812 15 6 0.000816579 0.000003007 -0.000528192 16 6 0.000816565 -0.000002830 -0.000528203 17 6 0.000456835 0.000003305 -0.000261182 18 8 0.000302283 0.000000039 -0.000115835 19 6 0.000456843 -0.000003199 -0.000261150 20 1 0.000090519 -0.000002969 -0.000054923 21 1 0.000090515 0.000002988 -0.000054924 22 8 0.000456643 -0.000003226 -0.000238298 23 8 0.000456656 0.000003329 -0.000238396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826558 RMS 0.000303153 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 11.64700 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.713630 0.760951 -0.410272 2 6 0 -2.713522 -0.760881 -0.410633 3 6 0 -1.913122 -1.409400 0.654881 4 6 0 -1.221627 -0.724540 1.579254 5 6 0 -1.221579 0.723882 1.579484 6 6 0 -1.913086 1.409080 0.655370 7 1 0 -2.334597 1.128492 -1.404555 8 1 0 -3.773847 -1.127448 -0.321642 9 1 0 -1.924444 -2.510745 0.647430 10 1 0 -0.638169 -1.231826 2.362819 11 1 0 -0.638039 1.230881 2.363173 12 1 0 -1.924339 2.510428 0.648272 13 1 0 -3.773986 1.127330 -0.320848 14 1 0 -2.334192 -1.127903 -1.404997 15 6 0 0.790398 0.674451 -1.537571 16 6 0 0.790498 -0.674393 -1.537533 17 6 0 1.661347 -1.136270 -0.410588 18 8 0 2.181600 0.000182 0.240548 19 6 0 1.661178 1.136519 -0.410651 20 1 0 0.274066 1.380174 -2.188714 21 1 0 0.274270 -1.380229 -2.188638 22 8 0 1.986338 2.223334 0.029742 23 8 0 1.986670 -2.223011 0.029866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521832 0.000000 3 C 2.546721 1.482072 0.000000 4 C 2.896718 2.487312 1.342261 0.000000 5 C 2.487312 2.896719 2.425699 1.448422 0.000000 6 C 1.482071 2.546722 2.818480 2.425699 1.342261 7 H 1.125767 2.168224 3.295423 3.684501 3.210453 8 H 2.167479 1.125424 2.120233 3.207735 3.681816 9 H 3.527824 2.191840 1.101428 2.133723 3.438830 10 H 3.996090 3.495842 2.138712 1.100789 2.186041 11 H 3.495842 3.996091 3.393403 2.186041 1.100789 12 H 2.191840 3.527825 3.919850 3.438830 2.133723 13 H 1.125426 2.167484 3.293913 3.681623 3.207617 14 H 2.168230 1.125769 2.121235 3.210336 3.684310 15 C 3.681915 3.950648 4.056883 3.964847 3.710327 16 C 3.950930 3.681785 3.557594 3.710192 3.964773 17 C 4.768635 4.390945 3.739874 3.527114 3.966335 18 O 4.996560 4.996545 4.350327 3.728177 3.728018 19 C 4.390899 4.768451 4.515826 3.966589 3.527208 20 H 3.531660 4.083058 4.544397 4.567768 4.106944 21 H 4.083477 3.531542 3.587636 4.106658 4.567668 22 O 4.941849 5.584635 5.365943 4.624066 3.865331 23 O 5.584852 4.942030 4.032491 3.865124 4.623673 6 7 8 9 10 6 C 0.000000 7 H 2.121248 0.000000 8 H 3.294079 2.886764 0.000000 9 H 3.919849 4.197965 2.504576 0.000000 10 H 3.393402 4.758369 4.129128 2.496536 0.000000 11 H 2.138712 4.133348 4.754286 4.312583 2.462707 12 H 1.101428 2.508417 4.194705 5.021173 4.312583 13 H 2.120220 1.801739 2.254778 4.194515 4.754054 14 H 3.295258 2.256395 1.801739 2.508506 4.133247 15 C 3.557737 3.160607 5.055457 4.721235 4.570310 16 C 4.056976 3.610305 4.745197 3.939183 4.191011 17 C 4.515711 4.699435 5.435929 3.983276 3.603983 18 O 4.350117 4.937153 6.087278 4.830103 3.738044 19 C 3.739793 4.117539 5.888375 5.222906 4.311403 20 H 3.587936 2.735575 5.114657 5.293053 5.326460 21 H 4.544574 3.703330 4.465067 3.762405 4.644387 22 O 4.032359 4.682559 6.673150 6.171487 4.926400 23 O 5.365765 5.653626 5.874297 3.970011 3.648958 11 12 13 14 15 11 H 0.000000 12 H 2.496537 0.000000 13 H 4.129026 2.504664 0.000000 14 H 4.758141 4.197778 2.886947 0.000000 15 C 4.191164 3.939355 4.745430 3.609586 0.000000 16 C 4.570154 4.721353 5.055793 3.160209 1.348844 17 C 4.310955 5.222713 5.888530 4.117433 2.303769 18 O 3.737716 4.829732 6.087251 4.936878 2.356223 19 C 3.604082 3.983074 5.435913 4.698862 1.497235 20 H 4.644772 3.762838 4.465375 3.702387 1.090244 21 H 5.326273 5.293312 5.115160 2.735294 2.216300 22 O 3.649276 3.969685 5.874135 5.652985 2.507146 23 O 4.925727 6.171212 6.673301 4.682728 3.504741 16 17 18 19 20 16 C 0.000000 17 C 1.497235 0.000000 18 O 2.356223 1.409313 0.000000 19 C 2.303769 2.272788 1.409312 0.000000 20 H 2.216300 3.379167 3.382954 2.268250 0.000000 21 H 1.090244 2.268250 3.382955 3.379167 2.760403 22 O 3.504741 3.403887 2.241645 1.216899 2.926490 23 O 2.507147 1.216899 2.241645 3.403886 4.564872 21 22 23 21 H 0.000000 22 O 4.564872 0.000000 23 O 2.926492 4.446345 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1313833 0.6365043 0.5347428 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.1413254280 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.916625018322E-01 A.U. after 11 cycles Convg = 0.4992D-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 -0.000343045 0.000002632 0.000160458 2 6 -0.000342543 -0.000002765 0.000160138 3 6 -0.000577132 0.000005979 0.000334713 4 6 -0.000781579 -0.000003332 0.000479844 5 6 -0.000781270 0.000003174 0.000479603 6 6 -0.000576792 -0.000006104 0.000334475 7 1 -0.000012909 -0.000000740 0.000024326 8 1 -0.000026160 0.000001012 -0.000006393 9 1 -0.000048353 0.000000414 0.000027673 10 1 -0.000081621 0.000001104 0.000048003 11 1 -0.000081546 -0.000001109 0.000047967 12 1 -0.000048287 -0.000000424 0.000027625 13 1 -0.000026265 -0.000001057 -0.000006243 14 1 -0.000012763 0.000000795 0.000024375 15 6 0.000765570 0.000002853 -0.000488325 16 6 0.000765549 -0.000002681 -0.000488331 17 6 0.000433550 0.000003219 -0.000244914 18 8 0.000293797 0.000000035 -0.000114123 19 6 0.000433561 -0.000003119 -0.000244888 20 1 0.000084667 -0.000002838 -0.000050492 21 1 0.000084659 0.000002856 -0.000050493 22 8 0.000439455 -0.000002920 -0.000227452 23 8 0.000439460 0.000003015 -0.000227549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781579 RMS 0.000285860 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 11.90585 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719250 0.760946 -0.407694 2 6 0 -2.719132 -0.760878 -0.408060 3 6 0 -1.922478 -1.409388 0.660247 4 6 0 -1.234218 -0.724535 1.587015 5 6 0 -1.234165 0.723875 1.587241 6 6 0 -1.922436 1.409066 0.660732 7 1 0 -2.336869 1.128519 -1.400661 8 1 0 -3.779776 -1.127422 -0.322757 9 1 0 -1.933743 -2.510723 0.652714 10 1 0 -0.653474 -1.231818 2.372573 11 1 0 -0.653331 1.230870 2.372918 12 1 0 -1.933626 2.510405 0.653545 13 1 0 -3.779927 1.127292 -0.321931 14 1 0 -2.336430 -1.127920 -1.401102 15 6 0 0.802658 0.674444 -1.545479 16 6 0 0.802758 -0.674384 -1.545442 17 6 0 1.668413 -1.136263 -0.414495 18 8 0 2.185327 0.000182 0.239280 19 6 0 1.668243 1.136514 -0.414558 20 1 0 0.289595 1.380198 -2.199165 21 1 0 0.289799 -1.380250 -2.199089 22 8 0 1.991737 2.223342 0.026998 23 8 0 1.992069 -2.223018 0.027121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521824 0.000000 3 C 2.546703 1.482061 0.000000 4 C 2.896694 2.487291 1.342246 0.000000 5 C 2.487291 2.896696 2.425675 1.448410 0.000000 6 C 1.482061 2.546703 2.818454 2.425675 1.342246 7 H 1.125748 2.168225 3.295456 3.684543 3.210491 8 H 2.167456 1.125431 2.120225 3.207711 3.681782 9 H 3.527791 2.191812 1.101419 2.133711 3.438804 10 H 3.996051 3.495805 2.138682 1.100773 2.186020 11 H 3.495805 3.996053 3.393367 2.186020 1.100773 12 H 2.191811 3.527792 3.919814 3.438804 2.133711 13 H 1.125433 2.167461 3.293863 3.681572 3.207582 14 H 2.168232 1.125750 2.121259 3.210364 3.684335 15 C 3.702145 3.969494 4.078474 3.989803 3.736981 16 C 3.969784 3.702003 3.582207 3.736854 3.989723 17 C 4.780276 4.403579 3.758213 3.549765 3.986480 18 O 5.005218 5.005195 4.363274 3.746317 3.746152 19 C 4.403544 4.780084 4.531016 3.986738 3.549852 20 H 3.556121 4.104230 4.566322 4.592067 4.133943 21 H 4.104655 3.555991 3.615359 4.133663 4.591960 22 O 4.951864 5.593490 5.377621 4.640088 3.884483 23 O 5.593714 4.952036 4.048027 3.884283 4.639692 6 7 8 9 10 6 C 0.000000 7 H 2.121274 0.000000 8 H 3.294045 2.886715 0.000000 9 H 3.919814 4.197969 2.504576 0.000000 10 H 3.393366 4.758393 4.129100 2.496518 0.000000 11 H 2.138683 4.133361 4.754247 4.312549 2.462689 12 H 1.101419 2.508381 4.194665 5.021128 4.312549 13 H 2.120211 1.801686 2.254714 4.194458 4.753994 14 H 3.295276 2.256439 1.801687 2.508478 4.133251 15 C 3.582342 3.175498 5.073507 4.739751 4.594050 16 C 4.078560 3.623352 4.764433 3.961372 4.216893 17 C 4.530895 4.705746 5.448968 4.000450 3.628779 18 O 4.363059 4.940931 6.096706 4.841726 3.758664 19 C 3.758126 4.124729 5.900402 5.236002 4.332144 20 H 3.615651 2.756677 5.135061 5.311847 5.349094 21 H 4.566491 3.718978 4.488427 3.788784 4.670320 22 O 4.047890 4.687609 6.682836 6.181609 4.943379 23 O 5.377439 5.657833 5.885316 3.985743 3.671855 11 12 13 14 15 11 H 0.000000 12 H 2.496519 0.000000 13 H 4.128988 2.504672 0.000000 14 H 4.758145 4.197765 2.886915 0.000000 15 C 4.217031 3.961528 4.764685 3.622600 0.000000 16 C 4.593880 4.739854 5.073856 3.175063 1.348829 17 C 4.331684 5.235798 5.900564 4.124588 2.303761 18 O 3.758321 4.841343 6.096686 4.940622 2.356218 19 C 3.628861 4.000235 5.448965 4.705139 1.497241 20 H 4.670691 3.789200 4.488762 3.718006 1.090242 21 H 5.348896 5.312093 5.135577 2.756361 2.216303 22 O 3.672155 3.985403 5.885166 5.657159 2.507125 23 O 4.942696 6.181325 6.682990 4.687746 3.504719 16 17 18 19 20 16 C 0.000000 17 C 1.497241 0.000000 18 O 2.356219 1.409301 0.000000 19 C 2.303761 2.272777 1.409301 0.000000 20 H 2.216303 3.379166 3.382936 2.268232 0.000000 21 H 1.090242 2.268233 3.382936 3.379166 2.760449 22 O 3.504719 3.403880 2.241647 1.216887 2.926428 23 O 2.507126 1.216887 2.241646 3.403880 4.564859 21 22 23 21 H 0.000000 22 O 4.564858 0.000000 23 O 2.926430 4.446360 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1293483 0.6316575 0.5317689 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.6203906119 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.918400356666E-01 A.U. after 11 cycles Convg = 0.4548D-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 -0.000329864 0.000002502 0.000152610 2 6 -0.000329299 -0.000002642 0.000152247 3 6 -0.000545560 0.000005852 0.000312174 4 6 -0.000737271 -0.000003340 0.000446592 5 6 -0.000736939 0.000003198 0.000446334 6 6 -0.000545208 -0.000005968 0.000311931 7 1 -0.000013223 -0.000000671 0.000022928 8 1 -0.000025046 0.000000971 -0.000005406 9 1 -0.000045574 0.000000400 0.000025706 10 1 -0.000076841 0.000001067 0.000044462 11 1 -0.000076759 -0.000001069 0.000044425 12 1 -0.000045503 -0.000000409 0.000025655 13 1 -0.000025166 -0.000001022 -0.000005237 14 1 -0.000013059 0.000000736 0.000022983 15 6 0.000717267 0.000002705 -0.000450871 16 6 0.000717242 -0.000002540 -0.000450876 17 6 0.000411245 0.000003114 -0.000229256 18 8 0.000285542 0.000000033 -0.000111921 19 6 0.000411265 -0.000003021 -0.000229232 20 1 0.000079127 -0.000002714 -0.000046352 21 1 0.000079119 0.000002731 -0.000046353 22 8 0.000422257 -0.000002675 -0.000216226 23 8 0.000422251 0.000002764 -0.000216316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737271 RMS 0.000269262 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 12.16470 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725003 0.760942 -0.405085 2 6 0 -2.724875 -0.760875 -0.405459 3 6 0 -1.931882 -1.409375 0.665561 4 6 0 -1.246830 -0.724530 1.594688 5 6 0 -1.246771 0.723867 1.594909 6 6 0 -1.931834 1.409051 0.666041 7 1 0 -2.339384 1.128550 -1.396763 8 1 0 -3.785817 -1.127395 -0.323740 9 1 0 -1.943066 -2.510703 0.657928 10 1 0 -0.668755 -1.231812 2.382192 11 1 0 -0.668596 1.230861 2.382525 12 1 0 -1.942934 2.510382 0.658748 13 1 0 -3.785982 1.127250 -0.322877 14 1 0 -2.338904 -1.127940 -1.397203 15 6 0 0.814867 0.674438 -1.553242 16 6 0 0.814967 -0.674376 -1.553205 17 6 0 1.675538 -1.136257 -0.418379 18 8 0 2.189175 0.000183 0.237958 19 6 0 1.675369 1.136510 -0.418442 20 1 0 0.305014 1.380224 -2.209398 21 1 0 0.305216 -1.380272 -2.209321 22 8 0 1.997249 2.223350 0.024230 23 8 0 1.997581 -2.223025 0.024351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521817 0.000000 3 C 2.546684 1.482051 0.000000 4 C 2.896673 2.487272 1.342231 0.000000 5 C 2.487272 2.896674 2.425652 1.448398 0.000000 6 C 1.482051 2.546685 2.818427 2.425652 1.342231 7 H 1.125727 2.168228 3.295498 3.684611 3.210556 8 H 2.167431 1.125439 2.120213 3.207666 3.681731 9 H 3.527759 2.191784 1.101410 2.133699 3.438779 10 H 3.996015 3.495770 2.138654 1.100758 2.186000 11 H 3.495770 3.996017 3.393332 2.186000 1.100758 12 H 2.191784 3.527760 3.919779 3.438779 2.133699 13 H 1.125440 2.167437 3.293807 3.681500 3.207525 14 H 2.168235 1.125730 2.121290 3.210417 3.684383 15 C 3.722423 3.988396 4.100000 4.014620 3.763463 16 C 3.988697 3.722268 3.606706 3.763343 4.014532 17 C 4.792108 4.416414 3.776639 3.572421 4.006654 18 O 5.014121 5.014089 4.376393 3.764579 3.764407 19 C 4.416390 4.791908 4.546301 4.006920 3.572500 20 H 3.580511 4.125376 4.588133 4.616197 4.160720 21 H 4.125808 3.580366 3.642857 4.160448 4.616084 22 O 4.962118 5.602561 5.389441 4.656220 3.903735 23 O 5.602792 4.962279 4.063725 3.903543 4.655819 6 7 8 9 10 6 C 0.000000 7 H 2.121305 0.000000 8 H 3.294006 2.886664 0.000000 9 H 3.919778 4.197974 2.504585 0.000000 10 H 3.393332 4.758446 4.129049 2.496500 0.000000 11 H 2.138654 4.133402 4.754188 4.312517 2.462673 12 H 1.101411 2.508338 4.194630 5.021085 4.312517 13 H 2.120197 1.801632 2.254644 4.194403 4.753912 14 H 3.295301 2.256490 1.801633 2.508443 4.133281 15 C 3.606833 3.190612 5.091618 4.758213 4.617636 16 C 4.100078 3.636612 4.783724 3.983459 4.242583 17 C 4.546174 4.712344 5.462181 4.017689 3.653496 18 O 4.376173 4.945036 6.106346 4.853487 3.779327 19 C 3.776545 4.132241 5.912595 5.249171 4.352862 20 H 3.643140 2.777869 5.155459 5.330547 5.371559 21 H 4.588292 3.734749 4.511753 3.814939 4.696024 22 O 4.063582 4.692994 6.692714 6.191842 4.960414 23 O 5.389253 5.662322 5.896547 4.001609 3.694761 11 12 13 14 15 11 H 0.000000 12 H 2.496501 0.000000 13 H 4.128927 2.504690 0.000000 14 H 4.758173 4.197751 2.886883 0.000000 15 C 4.242703 3.983598 4.784000 3.635820 0.000000 16 C 4.617451 4.758301 5.091983 3.190134 1.348814 17 C 4.352387 5.248954 5.912765 4.132058 2.303755 18 O 3.778967 4.853091 6.106335 4.944685 2.356214 19 C 3.653558 4.017458 5.462195 4.711697 1.497246 20 H 4.696379 3.815336 4.512118 3.733744 1.090240 21 H 5.371347 5.330777 5.155991 2.777512 2.216308 22 O 3.695040 4.001255 5.896413 5.661611 2.507104 23 O 4.959719 6.191547 6.692871 4.693094 3.504698 16 17 18 19 20 16 C 0.000000 17 C 1.497246 0.000000 18 O 2.356214 1.409290 0.000000 19 C 2.303755 2.272767 1.409290 0.000000 20 H 2.216308 3.379165 3.382917 2.268213 0.000000 21 H 1.090240 2.268214 3.382918 3.379165 2.760497 22 O 3.504698 3.403875 2.241649 1.216876 2.926365 23 O 2.507105 1.216876 2.241649 3.403874 4.564847 21 22 23 21 H 0.000000 22 O 4.564846 0.000000 23 O 2.926367 4.446375 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1273902 0.6268330 0.5287760 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.1016730682 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.920070003954E-01 A.U. after 11 cycles Convg = 0.4834D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.28D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.27D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.95D-06 Max=4.58D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.40D-07 Max=8.11D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.94D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.51D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318026 0.000002358 0.000145460 2 6 -0.000317383 -0.000002505 0.000145043 3 6 -0.000515526 0.000005656 0.000290661 4 6 -0.000693819 -0.000003300 0.000414163 5 6 -0.000693461 0.000003170 0.000413886 6 6 -0.000515155 -0.000005763 0.000290408 7 1 -0.000013593 -0.000000603 0.000021569 8 1 -0.000024080 0.000000921 -0.000004401 9 1 -0.000042959 0.000000384 0.000023855 10 1 -0.000072101 0.000001020 0.000041023 11 1 -0.000072011 -0.000001020 0.000040984 12 1 -0.000042884 -0.000000392 0.000023802 13 1 -0.000024218 -0.000000980 -0.000004212 14 1 -0.000013410 0.000000680 0.000021632 15 6 0.000671666 0.000002570 -0.000415788 16 6 0.000671635 -0.000002412 -0.000415788 17 6 0.000389906 0.000003048 -0.000214231 18 8 0.000277444 0.000000029 -0.000109265 19 6 0.000389932 -0.000002959 -0.000214210 20 1 0.000073899 -0.000002596 -0.000042496 21 1 0.000073890 0.000002612 -0.000042496 22 8 0.000405136 -0.000002452 -0.000204758 23 8 0.000405117 0.000002534 -0.000204842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693819 RMS 0.000253377 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 12.42355 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730914 0.760937 -0.402437 2 6 0 -2.730773 -0.760872 -0.402819 3 6 0 -1.941341 -1.409363 0.670820 4 6 0 -1.259445 -0.724526 1.602252 5 6 0 -1.259379 0.723860 1.602468 6 6 0 -1.941286 1.409037 0.671294 7 1 0 -2.342180 1.128586 -1.392858 8 1 0 -3.791993 -1.127367 -0.324570 9 1 0 -1.952421 -2.510683 0.663074 10 1 0 -0.683979 -1.231806 2.391644 11 1 0 -0.683802 1.230853 2.391964 12 1 0 -1.952273 2.510360 0.663881 13 1 0 -3.792176 1.127204 -0.323662 14 1 0 -2.341650 -1.127960 -1.393299 15 6 0 0.827031 0.674433 -1.560862 16 6 0 0.827130 -0.674368 -1.560824 17 6 0 1.682726 -1.136252 -0.422238 18 8 0 2.193153 0.000183 0.236586 19 6 0 1.682557 1.136506 -0.422300 20 1 0 0.320328 1.380251 -2.219415 21 1 0 0.320528 -1.380296 -2.219338 22 8 0 2.002873 2.223359 0.021445 23 8 0 2.003205 -2.223033 0.021565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521809 0.000000 3 C 2.546667 1.482041 0.000000 4 C 2.896653 2.487255 1.342218 0.000000 5 C 2.487254 2.896654 2.425630 1.448386 0.000000 6 C 1.482041 2.546667 2.818401 2.425630 1.342218 7 H 1.125706 2.168233 3.295547 3.684701 3.210645 8 H 2.167405 1.125446 2.120197 3.207604 3.681664 9 H 3.527728 2.191757 1.101402 2.133688 3.438755 10 H 3.995981 3.495736 2.138626 1.100743 2.185982 11 H 3.495736 3.995982 3.393300 2.185982 1.100743 12 H 2.191757 3.527729 3.919745 3.438755 2.133689 13 H 1.125449 2.167412 3.293746 3.681409 3.207448 14 H 2.168241 1.125709 2.121325 3.210490 3.684449 15 C 3.742780 4.007385 4.121468 4.039277 3.789750 16 C 4.007697 3.742610 3.631100 3.789639 4.039180 17 C 4.804158 4.429476 3.795158 3.595059 4.026839 18 O 5.023299 5.023255 4.389694 3.782945 3.782765 19 C 4.429467 4.803947 4.561688 4.027111 3.595128 20 H 3.604863 4.146522 4.609832 4.640141 4.187256 21 H 4.146964 3.604700 3.670137 4.186991 4.640019 22 O 4.972635 5.611866 5.401406 4.672440 3.923062 23 O 5.612107 4.972782 4.079587 3.922879 4.672032 6 7 8 9 10 6 C 0.000000 7 H 2.121342 0.000000 8 H 3.293965 2.886611 0.000000 9 H 3.919744 4.197981 2.504601 0.000000 10 H 3.393299 4.758523 4.128980 2.496482 0.000000 11 H 2.138626 4.133468 4.754115 4.312487 2.462659 12 H 1.101402 2.508287 4.194599 5.021042 4.312487 13 H 2.120180 1.801575 2.254571 4.194349 4.753810 14 H 3.295329 2.256546 1.801576 2.508404 4.133334 15 C 3.631218 3.205991 5.109823 4.776632 4.641035 16 C 4.121536 3.650120 4.803107 4.005457 4.268044 17 C 4.561554 4.719265 5.475597 4.035004 3.678091 18 O 4.389468 4.949507 6.116227 4.865400 3.799995 19 C 3.795058 4.140115 5.924979 5.262422 4.373520 20 H 3.670412 2.799193 5.175884 5.349159 5.393825 21 H 4.609982 3.750676 4.535080 3.840882 4.721466 22 O 4.079438 4.698752 6.702803 6.202193 4.977468 23 O 5.401212 5.667125 5.908013 4.017618 3.717629 11 12 13 14 15 11 H 0.000000 12 H 2.496483 0.000000 13 H 4.128845 2.504717 0.000000 14 H 4.758222 4.197735 2.886852 0.000000 15 C 4.268144 4.005576 4.803410 3.649280 0.000000 16 C 4.640832 4.776702 5.110208 3.205461 1.348801 17 C 4.373028 5.262190 5.925158 4.139883 2.303748 18 O 3.799614 4.864989 6.116226 4.949108 2.356209 19 C 3.678130 4.034756 5.475630 4.718569 1.497250 20 H 4.721802 3.841257 4.535483 3.749630 1.090238 21 H 5.393596 5.349371 5.176435 2.798787 2.216314 22 O 3.717883 4.017247 5.907898 5.666368 2.507084 23 O 4.976758 6.201885 6.702963 4.698807 3.504678 16 17 18 19 20 16 C 0.000000 17 C 1.497251 0.000000 18 O 2.356209 1.409279 0.000000 19 C 2.303748 2.272757 1.409279 0.000000 20 H 2.216314 3.379165 3.382898 2.268194 0.000000 21 H 1.090238 2.268195 3.382899 3.379165 2.760547 22 O 3.504678 3.403870 2.241652 1.216866 2.926301 23 O 2.507085 1.216866 2.241652 3.403870 4.564835 21 22 23 21 H 0.000000 22 O 4.564835 0.000000 23 O 2.926303 4.446392 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1255112 0.6220294 0.5257634 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5850574969 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.921638750342E-01 A.U. after 11 cycles Convg = 0.4780D-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 -0.000307419 0.000002192 0.000138952 2 6 -0.000306687 -0.000002348 0.000138475 3 6 -0.000486980 0.000005395 0.000270166 4 6 -0.000651387 -0.000003200 0.000382712 5 6 -0.000650997 0.000003085 0.000382413 6 6 -0.000486589 -0.000005494 0.000269905 7 1 -0.000014012 -0.000000535 0.000020245 8 1 -0.000023259 0.000000863 -0.000003385 9 1 -0.000040498 0.000000362 0.000022114 10 1 -0.000067424 0.000000965 0.000037703 11 1 -0.000067325 -0.000000961 0.000037662 12 1 -0.000040419 -0.000000370 0.000022057 13 1 -0.000023416 -0.000000930 -0.000003172 14 1 -0.000013807 0.000000624 0.000020315 15 6 0.000628724 0.000002440 -0.000383017 16 6 0.000628685 -0.000002288 -0.000383012 17 6 0.000369548 0.000002919 -0.000199849 18 8 0.000269438 0.000000027 -0.000106167 19 6 0.000369583 -0.000002835 -0.000199831 20 1 0.000068985 -0.000002484 -0.000038912 21 1 0.000068974 0.000002499 -0.000038911 22 8 0.000388158 -0.000002297 -0.000193193 23 8 0.000388125 0.000002372 -0.000193269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651387 RMS 0.000238218 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 12.68240 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737007 0.760933 -0.399741 2 6 0 -2.736850 -0.760869 -0.400133 3 6 0 -1.950858 -1.409352 0.676020 4 6 0 -1.272045 -0.724521 1.609688 5 6 0 -1.271970 0.723854 1.609897 6 6 0 -1.950796 1.409023 0.676488 7 1 0 -2.345296 1.128626 -1.388946 8 1 0 -3.798329 -1.127339 -0.325219 9 1 0 -1.961819 -2.510663 0.668151 10 1 0 -0.699112 -1.231802 2.400901 11 1 0 -0.698913 1.230846 2.401205 12 1 0 -1.961651 2.510338 0.668943 13 1 0 -3.798533 1.127154 -0.324257 14 1 0 -2.344707 -1.127982 -1.389386 15 6 0 0.839157 0.674429 -1.568339 16 6 0 0.839255 -0.674360 -1.568301 17 6 0 1.689982 -1.136246 -0.426067 18 8 0 2.197264 0.000183 0.235168 19 6 0 1.689814 1.136502 -0.426129 20 1 0 0.335546 1.380279 -2.229221 21 1 0 0.335743 -1.380319 -2.229143 22 8 0 2.008609 2.223368 0.018651 23 8 0 2.008941 -2.223041 0.018770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521802 0.000000 3 C 2.546650 1.482032 0.000000 4 C 2.896634 2.487239 1.342206 0.000000 5 C 2.487238 2.896636 2.425610 1.448375 0.000000 6 C 1.482031 2.546650 2.818375 2.425609 1.342206 7 H 1.125683 2.168238 3.295602 3.684810 3.210752 8 H 2.167378 1.125455 2.120179 3.207528 3.681586 9 H 3.527697 2.191731 1.101394 2.133678 3.438732 10 H 3.995948 3.495704 2.138599 1.100729 2.185964 11 H 3.495703 3.995950 3.393269 2.185965 1.100728 12 H 2.191731 3.527699 3.919711 3.438732 2.133678 13 H 1.125457 2.167385 3.293679 3.681303 3.207355 14 H 2.168247 1.125686 2.121365 3.210581 3.684530 15 C 3.763251 4.026489 4.142882 4.063753 3.815821 16 C 4.026817 3.763062 3.655396 3.815720 4.063646 17 C 4.816453 4.442795 3.813778 3.617654 4.047010 18 O 5.032780 5.032722 4.403187 3.801394 3.801205 19 C 4.442803 4.816228 4.577182 4.047291 3.617713 20 H 3.629210 4.167697 4.631426 4.663877 4.213529 21 H 4.168149 3.629026 3.697210 4.213274 4.663745 22 O 4.983437 5.621427 5.413517 4.688725 3.942437 23 O 5.621678 4.983569 4.095616 3.942264 4.688310 6 7 8 9 10 6 C 0.000000 7 H 2.121384 0.000000 8 H 3.293923 2.886555 0.000000 9 H 3.919711 4.197991 2.504623 0.000000 10 H 3.393269 4.758621 4.128896 2.496465 0.000000 11 H 2.138600 4.133554 4.754030 4.312458 2.462648 12 H 1.101394 2.508231 4.194573 5.021002 4.312458 13 H 2.120159 1.801517 2.254493 4.194295 4.753690 14 H 3.295360 2.256608 1.801518 2.508360 4.133405 15 C 3.655505 3.221680 5.128157 4.795015 4.664209 16 C 4.142940 3.663918 4.822616 4.027374 4.293236 17 C 4.577040 4.726547 5.489244 4.052405 3.702519 18 O 4.402953 4.954389 6.126375 4.877478 3.820625 19 C 3.813670 4.148396 5.937581 5.275764 4.394079 20 H 3.697476 2.820692 5.196373 5.367688 5.415857 21 H 4.631564 3.766790 4.558451 3.866624 4.746608 22 O 4.095461 4.704921 6.713123 6.212665 4.994503 23 O 5.413317 5.672275 5.919735 4.033776 3.740408 11 12 13 14 15 11 H 0.000000 12 H 2.496465 0.000000 13 H 4.128746 2.504752 0.000000 14 H 4.758286 4.197717 2.886823 0.000000 15 C 4.293313 4.027471 4.822953 3.663018 0.000000 16 C 4.663985 4.795065 5.128565 3.221087 1.348789 17 C 4.393566 5.275515 5.937773 4.148104 2.303743 18 O 3.820221 4.877049 6.126386 4.953931 2.356204 19 C 3.702531 4.052137 5.489301 4.725793 1.497255 20 H 4.746923 3.866976 4.558900 3.765694 1.090236 21 H 5.415609 5.367881 5.196947 2.820227 2.216321 22 O 3.740634 4.033386 5.919644 5.671462 2.507063 23 O 4.993776 6.212343 6.713287 4.704924 3.504659 16 17 18 19 20 16 C 0.000000 17 C 1.497255 0.000000 18 O 2.356204 1.409269 0.000000 19 C 2.303742 2.272748 1.409269 0.000000 20 H 2.216321 3.379165 3.382879 2.268174 0.000000 21 H 1.090236 2.268175 3.382880 3.379165 2.760598 22 O 3.504659 3.403866 2.241656 1.216855 2.926238 23 O 2.507064 1.216855 2.241655 3.403866 4.564825 21 22 23 21 H 0.000000 22 O 4.564824 0.000000 23 O 2.926240 4.446409 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1237129 0.6172460 0.5227308 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0704411837 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.923111455048E-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=4.18D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.31D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=3.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.32D-05 Max=1.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.97D-06 Max=4.41D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.44D-07 Max=7.87D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.06D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=7.92D-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 -0.000297949 0.000002007 0.000133038 2 6 -0.000297113 -0.000002174 0.000132493 3 6 -0.000459886 0.000005074 0.000250682 4 6 -0.000610111 -0.000003051 0.000352363 5 6 -0.000609690 0.000002948 0.000352042 6 6 -0.000459466 -0.000005163 0.000250406 7 1 -0.000014469 -0.000000464 0.000018952 8 1 -0.000022570 0.000000796 -0.000002366 9 1 -0.000038181 0.000000338 0.000020475 10 1 -0.000062829 0.000000901 0.000034517 11 1 -0.000062721 -0.000000893 0.000034473 12 1 -0.000038097 -0.000000345 0.000020417 13 1 -0.000022750 -0.000000872 -0.000002125 14 1 -0.000014238 0.000000568 0.000019031 15 6 0.000588403 0.000002318 -0.000352488 16 6 0.000588354 -0.000002171 -0.000352477 17 6 0.000350143 0.000002781 -0.000186121 18 8 0.000261475 0.000000024 -0.000102671 19 6 0.000350185 -0.000002702 -0.000186108 20 1 0.000064380 -0.000002378 -0.000035591 21 1 0.000064367 0.000002392 -0.000035590 22 8 0.000371408 -0.000002178 -0.000181644 23 8 0.000371355 0.000002246 -0.000181708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610111 RMS 0.000223794 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 12.94125 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743309 0.760928 -0.396986 2 6 0 -2.743133 -0.760867 -0.397390 3 6 0 -1.960439 -1.409340 0.681156 4 6 0 -1.284609 -0.724517 1.616975 5 6 0 -1.284525 0.723847 1.617178 6 6 0 -1.960368 1.409010 0.681617 7 1 0 -2.348776 1.128670 -1.385024 8 1 0 -3.804848 -1.127313 -0.325660 9 1 0 -1.971266 -2.510644 0.673158 10 1 0 -0.714116 -1.231798 2.409929 11 1 0 -0.713893 1.230840 2.410216 12 1 0 -1.971077 2.510318 0.673933 13 1 0 -3.805079 1.127100 -0.324634 14 1 0 -2.348116 -1.128003 -1.385465 15 6 0 0.851253 0.674425 -1.575675 16 6 0 0.851349 -0.674353 -1.575637 17 6 0 1.697310 -1.136241 -0.429865 18 8 0 2.201512 0.000184 0.233710 19 6 0 1.697143 1.136499 -0.429926 20 1 0 0.350674 1.380307 -2.238821 21 1 0 0.350869 -1.380343 -2.238742 22 8 0 2.014457 2.223377 0.015856 23 8 0 2.014787 -2.223048 0.015974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521795 0.000000 3 C 2.546633 1.482023 0.000000 4 C 2.896617 2.487224 1.342194 0.000000 5 C 2.487223 2.896618 2.425590 1.448364 0.000000 6 C 1.482022 2.546634 2.818350 2.425589 1.342194 7 H 1.125660 2.168245 3.295664 3.684936 3.210876 8 H 2.167350 1.125463 2.120157 3.207442 3.681500 9 H 3.527668 2.191705 1.101386 2.133668 3.438710 10 H 3.995917 3.495673 2.138574 1.100714 2.185948 11 H 3.495673 3.995918 3.393240 2.185948 1.100714 12 H 2.191705 3.527670 3.919679 3.438709 2.133668 13 H 1.125466 2.167359 3.293606 3.681182 3.207248 14 H 2.168255 1.125663 2.121407 3.210684 3.684622 15 C 3.783869 4.045741 4.164249 4.088026 3.841653 16 C 4.046087 3.783656 3.679603 3.841563 4.087908 17 C 4.829019 4.456399 3.832502 3.640180 4.067143 18 O 5.042595 5.042519 4.416877 3.819903 3.819703 19 C 4.456428 4.828779 4.592788 4.067435 3.640228 20 H 3.653589 4.188929 4.652917 4.687387 4.239521 21 H 4.189397 3.653378 3.724082 4.239275 4.687243 22 O 4.994550 5.631265 5.425777 4.705050 3.961830 23 O 5.631529 4.994662 4.111813 3.961668 4.704626 6 7 8 9 10 6 C 0.000000 7 H 2.121428 0.000000 8 H 3.293880 2.886495 0.000000 9 H 3.919679 4.198003 2.504649 0.000000 10 H 3.393239 4.758738 4.128801 2.496447 0.000000 11 H 2.138574 4.133658 4.753936 4.312431 2.462638 12 H 1.101387 2.508169 4.194551 5.020962 4.312431 13 H 2.120135 1.801458 2.254413 4.194239 4.753556 14 H 3.295392 2.256673 1.801459 2.508314 4.133491 15 C 3.679700 3.237726 5.146656 4.813369 4.687121 16 C 4.164295 3.678046 4.842292 4.049222 4.318121 17 C 4.592636 4.734233 5.503152 4.069901 3.726732 18 O 4.416635 4.959728 6.136816 4.889729 3.841171 19 C 3.832386 4.157130 5.950431 5.289203 4.414496 20 H 3.724338 2.842414 5.216963 5.386142 5.437623 21 H 4.653043 3.783129 4.581909 3.892178 4.771415 22 O 4.111650 4.711544 6.723694 6.223262 5.011479 23 O 5.425568 5.677807 5.931737 4.050089 3.763045 11 12 13 14 15 11 H 0.000000 12 H 2.496448 0.000000 13 H 4.128632 2.504794 0.000000 14 H 4.758363 4.197696 2.886796 0.000000 15 C 4.318171 4.049294 4.842669 3.677076 0.000000 16 C 4.686872 4.813396 5.147093 3.237058 1.348778 17 C 4.413958 5.288934 5.950636 4.156767 2.303737 18 O 3.840739 4.889281 6.136842 4.959198 2.356199 19 C 3.726714 4.069609 5.503238 4.733407 1.497259 20 H 4.771706 3.892503 4.582413 3.781971 1.090234 21 H 5.437352 5.386311 5.217565 2.841879 2.216329 22 O 3.763240 4.049676 5.931674 5.676926 2.507043 23 O 5.010731 6.222923 6.723864 4.711484 3.504641 16 17 18 19 20 16 C 0.000000 17 C 1.497259 0.000000 18 O 2.356199 1.409260 0.000000 19 C 2.303737 2.272740 1.409259 0.000000 20 H 2.216329 3.379166 3.382861 2.268154 0.000000 21 H 1.090234 2.268155 3.382861 3.379166 2.760650 22 O 3.504641 3.403863 2.241659 1.216846 2.926176 23 O 2.507044 1.216846 2.241659 3.403863 4.564815 21 22 23 21 H 0.000000 22 O 4.564815 0.000000 23 O 2.926178 4.446425 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1219972 0.6124821 0.5196778 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.5577392001 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.924493016865E-01 A.U. after 11 cycles Convg = 0.4551D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=3.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.39D-04 Max=8.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.34D-05 Max=1.60D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.98D-06 Max=4.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.46D-07 Max=7.88D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.98D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.49D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289513 0.000001805 0.000127673 2 6 -0.000288557 -0.000001982 0.000127045 3 6 -0.000434195 0.000004695 0.000232192 4 6 -0.000570121 -0.000002855 0.000323221 5 6 -0.000569651 0.000002764 0.000322866 6 6 -0.000433753 -0.000004775 0.000231907 7 1 -0.000014956 -0.000000391 0.000017690 8 1 -0.000022005 0.000000722 -0.000001350 9 1 -0.000036004 0.000000309 0.000018937 10 1 -0.000058338 0.000000827 0.000031478 11 1 -0.000058216 -0.000000817 0.000031428 12 1 -0.000035909 -0.000000316 0.000018871 13 1 -0.000022211 -0.000000810 -0.000001076 14 1 -0.000014694 0.000000512 0.000017779 15 6 0.000550644 0.000002207 -0.000324122 16 6 0.000550586 -0.000002065 -0.000324104 17 6 0.000331674 0.000002638 -0.000173051 18 8 0.000253516 0.000000022 -0.000098822 19 6 0.000331730 -0.000002565 -0.000173045 20 1 0.000060075 -0.000002278 -0.000032521 21 1 0.000060060 0.000002291 -0.000032520 22 8 0.000354956 -0.000002086 -0.000170211 23 8 0.000354883 0.000002149 -0.000170265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570121 RMS 0.000210108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 13.20010 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749846 0.760923 -0.394162 2 6 0 -2.749646 -0.760865 -0.394582 3 6 0 -1.970086 -1.409329 0.686225 4 6 0 -1.297117 -0.724513 1.624093 5 6 0 -1.297022 0.723841 1.624287 6 6 0 -1.970006 1.408997 0.686678 7 1 0 -2.352666 1.128718 -1.381092 8 1 0 -3.811578 -1.127289 -0.325865 9 1 0 -1.980770 -2.510626 0.678092 10 1 0 -0.728952 -1.231794 2.418698 11 1 0 -0.728699 1.230835 2.418962 12 1 0 -1.980555 2.510298 0.678847 13 1 0 -3.811841 1.127042 -0.324760 14 1 0 -2.351919 -1.128023 -1.381533 15 6 0 0.863324 0.674421 -1.582872 16 6 0 0.863419 -0.674346 -1.582834 17 6 0 1.704712 -1.136237 -0.433626 18 8 0 2.205901 0.000184 0.232215 19 6 0 1.704547 1.136496 -0.433687 20 1 0 0.365722 1.380335 -2.248218 21 1 0 0.365914 -1.380368 -2.248138 22 8 0 2.020414 2.223385 0.013068 23 8 0 2.020742 -2.223056 0.013185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521788 0.000000 3 C 2.546617 1.482014 0.000000 4 C 2.896600 2.487210 1.342184 0.000000 5 C 2.487209 2.896602 2.425571 1.448354 0.000000 6 C 1.482013 2.546618 2.818326 2.425570 1.342184 7 H 1.125636 2.168252 3.295732 3.685076 3.211015 8 H 2.167322 1.125472 2.120134 3.207348 3.681409 9 H 3.527640 2.191681 1.101379 2.133659 3.438688 10 H 3.995887 3.495643 2.138549 1.100701 2.185933 11 H 3.495643 3.995889 3.393212 2.185933 1.100701 12 H 2.191681 3.527641 3.919648 3.438688 2.133659 13 H 1.125475 2.167332 3.293529 3.681049 3.207128 14 H 2.168263 1.125640 2.121451 3.210797 3.684721 15 C 3.804669 4.065173 4.185574 4.112073 3.867222 16 C 4.065541 3.804428 3.703725 3.867145 4.111941 17 C 4.841886 4.470317 3.851336 3.662609 4.087212 18 O 5.052772 5.052675 4.430770 3.838444 3.838231 19 C 4.470372 4.841626 4.608509 4.087518 3.662643 20 H 3.678037 4.210252 4.674311 4.710649 4.265208 21 H 4.210738 3.677794 3.750762 4.264972 4.710491 22 O 5.005997 5.641400 5.438184 4.721389 3.981211 23 O 5.641682 5.006085 4.128177 3.981061 4.720955 6 7 8 9 10 6 C 0.000000 7 H 2.121475 0.000000 8 H 3.293839 2.886433 0.000000 9 H 3.919647 4.198020 2.504678 0.000000 10 H 3.393211 4.758872 4.128696 2.496431 0.000000 11 H 2.138550 4.133777 4.753837 4.312406 2.462629 12 H 1.101379 2.508103 4.194535 5.020924 4.312405 13 H 2.120109 1.801398 2.254331 4.194183 4.753406 14 H 3.295425 2.256741 1.801399 2.508267 4.133588 15 C 3.703811 3.254180 5.165359 4.831703 4.709730 16 C 4.185606 3.692552 4.862173 4.071010 4.342655 17 C 4.608345 4.742365 5.517350 4.087498 3.750681 18 O 4.430518 4.965570 6.147577 4.902162 3.861585 19 C 3.851209 4.166367 5.963554 5.302746 4.434728 20 H 3.751008 2.864411 5.237696 5.404525 5.459087 21 H 4.674421 3.799730 4.605499 3.917554 4.795848 22 O 4.128005 4.718665 6.734539 6.233987 5.028353 23 O 5.437966 5.683757 5.944041 4.066558 3.785487 11 12 13 14 15 11 H 0.000000 12 H 2.496431 0.000000 13 H 4.128505 2.504841 0.000000 14 H 4.758448 4.197672 2.886773 0.000000 15 C 4.342673 4.071052 4.862600 3.691494 0.000000 16 C 4.709451 4.831702 5.165831 3.253421 1.348767 17 C 4.434161 5.302453 5.963778 4.165916 2.303732 18 O 3.861120 4.901690 6.147622 4.964954 2.356194 19 C 3.750626 4.087180 5.517471 4.741453 1.497262 20 H 4.796111 3.917849 4.606070 3.798497 1.090233 21 H 5.458789 5.404668 5.238332 2.863791 2.216337 22 O 3.785645 4.066120 5.944013 5.682794 2.507024 23 O 5.027580 6.233628 6.734716 4.718528 3.504624 16 17 18 19 20 16 C 0.000000 17 C 1.497263 0.000000 18 O 2.356194 1.409251 0.000000 19 C 2.303732 2.272733 1.409250 0.000000 20 H 2.216338 3.379167 3.382842 2.268133 0.000000 21 H 1.090233 2.268134 3.382843 3.379167 2.760703 22 O 3.504623 3.403860 2.241664 1.216837 2.926115 23 O 2.507025 1.216836 2.241663 3.403860 4.564807 21 22 23 21 H 0.000000 22 O 4.564806 0.000000 23 O 2.926117 4.446441 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203659 0.6077372 0.5166045 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.0468896550 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.925788345091E-01 A.U. after 11 cycles Convg = 0.4259D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.23D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.34D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.64D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.37D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-05 Max=1.52D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=3.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.48D-07 Max=7.89D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.82D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.53D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282020 0.000001587 0.000122810 2 6 -0.000280919 -0.000001777 0.000122086 3 6 -0.000409884 0.000004263 0.000214692 4 6 -0.000531507 -0.000002612 0.000295355 5 6 -0.000530983 0.000002534 0.000294965 6 6 -0.000409400 -0.000004337 0.000214385 7 1 -0.000015462 -0.000000315 0.000016460 8 1 -0.000021552 0.000000641 -0.000000346 9 1 -0.000033954 0.000000277 0.000017493 10 1 -0.000053964 0.000000747 0.000028590 11 1 -0.000053826 -0.000000732 0.000028536 12 1 -0.000033851 -0.000000284 0.000017421 13 1 -0.000021788 -0.000000744 -0.000000033 14 1 -0.000015165 0.000000456 0.000016559 15 6 0.000515374 0.000002105 -0.000297828 16 6 0.000515310 -0.000001967 -0.000297810 17 6 0.000314121 0.000002494 -0.000160643 18 8 0.000245533 0.000000017 -0.000094660 19 6 0.000314185 -0.000002422 -0.000160647 20 1 0.000056064 -0.000002185 -0.000029691 21 1 0.000056047 0.000002198 -0.000029690 22 8 0.000338871 -0.000002018 -0.000158981 23 8 0.000338770 0.000002074 -0.000159023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531507 RMS 0.000197161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 13.45895 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.756645 0.760919 -0.391259 2 6 0 -2.756417 -0.760863 -0.391698 3 6 0 -1.979803 -1.409318 0.691221 4 6 0 -1.309547 -0.724509 1.631020 5 6 0 -1.309438 0.723836 1.631204 6 6 0 -1.979711 1.408984 0.691664 7 1 0 -2.357013 1.128770 -1.377150 8 1 0 -3.818544 -1.127268 -0.325803 9 1 0 -1.990336 -2.510609 0.682952 10 1 0 -0.743580 -1.231791 2.427173 11 1 0 -0.743291 1.230831 2.427412 12 1 0 -1.990092 2.510278 0.683683 13 1 0 -3.818846 1.126980 -0.324602 14 1 0 -2.356161 -1.128040 -1.377592 15 6 0 0.875379 0.674418 -1.589931 16 6 0 0.875472 -0.674340 -1.589892 17 6 0 1.712192 -1.136233 -0.437347 18 8 0 2.210433 0.000184 0.230693 19 6 0 1.712028 1.136493 -0.437408 20 1 0 0.380700 1.380363 -2.257417 21 1 0 0.380887 -1.380392 -2.257336 22 8 0 2.026479 2.223394 0.010294 23 8 0 2.026805 -2.223063 0.010411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521781 0.000000 3 C 2.546601 1.482005 0.000000 4 C 2.896585 2.487197 1.342174 0.000000 5 C 2.487196 2.896587 2.425552 1.448345 0.000000 6 C 1.482005 2.546602 2.818302 2.425552 1.342174 7 H 1.125611 2.168260 3.295806 3.685229 3.211165 8 H 2.167293 1.125481 2.120108 3.207248 3.681314 9 H 3.527613 2.191658 1.101372 2.133650 3.438668 10 H 3.995858 3.495615 2.138526 1.100687 2.185918 11 H 3.495614 3.995861 3.393186 2.185918 1.100687 12 H 2.191658 3.527614 3.919617 3.438668 2.133650 13 H 1.125484 2.167304 3.293446 3.680904 3.206998 14 H 2.168272 1.125616 2.121497 3.210917 3.684824 15 C 3.825689 4.084818 4.206860 4.135870 3.892503 16 C 4.085213 3.825412 3.727770 3.892441 4.135721 17 C 4.855081 4.484579 3.870279 3.684910 4.107189 18 O 5.063339 5.063216 4.444868 3.856987 3.856759 19 C 4.484666 4.854797 4.624346 4.107510 3.684929 20 H 3.702593 4.231697 4.695611 4.733642 4.290568 21 H 4.232206 3.702310 3.777258 4.290345 4.733467 22 O 5.017804 5.651856 5.450738 4.737715 4.000545 23 O 5.652158 5.017862 4.144706 4.000410 4.737267 6 7 8 9 10 6 C 0.000000 7 H 2.121524 0.000000 8 H 3.293800 2.886366 0.000000 9 H 3.919617 4.198041 2.504708 0.000000 10 H 3.393185 4.759022 4.128584 2.496414 0.000000 11 H 2.138526 4.133909 4.753736 4.312381 2.462622 12 H 1.101372 2.508032 4.194525 5.020887 4.312381 13 H 2.120080 1.801337 2.254248 4.194123 4.753244 14 H 3.295455 2.256811 1.801339 2.508219 4.133693 15 C 3.727842 3.271096 5.184303 4.850022 4.731996 16 C 4.206877 3.707483 4.882300 4.092745 4.366794 17 C 4.624169 4.750989 5.531867 4.105203 3.774310 18 O 4.444605 4.971964 6.158684 4.914781 3.881814 19 C 3.870142 4.176155 5.976980 5.316395 4.454728 20 H 3.777491 2.886736 5.258612 5.422845 5.480213 21 H 4.695705 3.816637 4.629267 3.942763 4.819868 22 O 4.144525 4.726331 6.745679 6.244842 5.045080 23 O 5.450509 5.690165 5.956670 4.083187 3.807676 11 12 13 14 15 11 H 0.000000 12 H 2.496415 0.000000 13 H 4.128366 2.504894 0.000000 14 H 4.758537 4.197645 2.886755 0.000000 15 C 4.366775 4.092753 4.882788 3.706318 0.000000 16 C 4.731680 4.849989 5.184818 3.270225 1.348758 17 C 4.454125 5.316075 5.977226 4.175598 2.303728 18 O 3.881307 4.914283 6.158752 4.971242 2.356189 19 C 3.774213 4.104853 5.532033 4.749970 1.497266 20 H 4.820097 3.943023 4.629921 3.815310 1.090231 21 H 5.479883 5.422955 5.259290 2.886012 2.216347 22 O 3.807790 4.082719 5.956686 5.689101 2.507006 23 O 5.044275 6.244460 6.745863 4.726100 3.504607 16 17 18 19 20 16 C 0.000000 17 C 1.497266 0.000000 18 O 2.356190 1.409243 0.000000 19 C 2.303728 2.272726 1.409242 0.000000 20 H 2.216347 3.379169 3.382825 2.268113 0.000000 21 H 1.090231 2.268115 3.382826 3.379168 2.760755 22 O 3.504607 3.403858 2.241668 1.216828 2.926055 23 O 2.507007 1.216828 2.241667 3.403857 4.564799 21 22 23 21 H 0.000000 22 O 4.564798 0.000000 23 O 2.926058 4.446457 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1188205 0.6030113 0.5135110 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.5378600993 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.927002330851E-01 A.U. after 11 cycles Convg = 0.4221D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.25D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.34D-04 Max=8.31D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.37D-05 Max=1.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.01D-06 Max=3.57D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.50D-07 Max=7.90D-06 LinEq1: Iter= 8 NonCon= 8 RMS=1.03D-07 Max=8.07D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275370 0.000001354 0.000118410 2 6 -0.000274099 -0.000001558 0.000117569 3 6 -0.000386906 0.000003791 0.000198164 4 6 -0.000494354 -0.000002336 0.000268823 5 6 -0.000493769 0.000002269 0.000268388 6 6 -0.000386370 -0.000003855 0.000197828 7 1 -0.000015983 -0.000000236 0.000015261 8 1 -0.000021197 0.000000555 0.000000640 9 1 -0.000032029 0.000000242 0.000016138 10 1 -0.000049722 0.000000659 0.000025860 11 1 -0.000049566 -0.000000641 0.000025800 12 1 -0.000031915 -0.000000249 0.000016059 13 1 -0.000021468 -0.000000674 0.000000999 14 1 -0.000015641 0.000000401 0.000015373 15 6 0.000482512 0.000002011 -0.000273523 16 6 0.000482434 -0.000001876 -0.000273495 17 6 0.000297458 0.000002343 -0.000148901 18 8 0.000237512 0.000000019 -0.000090235 19 6 0.000297537 -0.000002280 -0.000148905 20 1 0.000052336 -0.000002099 -0.000027088 21 1 0.000052317 0.000002110 -0.000027086 22 8 0.000323206 -0.000001973 -0.000148026 23 8 0.000323075 0.000002023 -0.000148053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494354 RMS 0.000184947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 13.71779 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763736 0.760914 -0.388267 2 6 0 -2.763472 -0.760861 -0.388730 3 6 0 -1.989590 -1.409308 0.696138 4 6 0 -1.321873 -0.724505 1.637734 5 6 0 -1.321747 0.723830 1.637906 6 6 0 -1.989486 1.408971 0.696570 7 1 0 -2.361867 1.128828 -1.373196 8 1 0 -3.825772 -1.127251 -0.325444 9 1 0 -1.999969 -2.510592 0.687732 10 1 0 -0.757954 -1.231788 2.435321 11 1 0 -0.757622 1.230827 2.435528 12 1 0 -1.999689 2.510259 0.688436 13 1 0 -3.826123 1.126913 -0.324124 14 1 0 -2.360886 -1.128053 -1.373640 15 6 0 0.887425 0.674415 -1.596853 16 6 0 0.887516 -0.674334 -1.596814 17 6 0 1.719751 -1.136229 -0.441023 18 8 0 2.215106 0.000185 0.229149 19 6 0 1.719589 1.136491 -0.441085 20 1 0 0.395618 1.380392 -2.266423 21 1 0 0.395800 -1.380415 -2.266340 22 8 0 2.032650 2.223402 0.007543 23 8 0 2.032974 -2.223070 0.007660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521775 0.000000 3 C 2.546586 1.481997 0.000000 4 C 2.896570 2.487184 1.342164 0.000000 5 C 2.487184 2.896572 2.425535 1.448335 0.000000 6 C 1.481996 2.546587 2.818279 2.425534 1.342164 7 H 1.125586 2.168268 3.295887 3.685394 3.211325 8 H 2.167265 1.125490 2.120082 3.207146 3.681220 9 H 3.527586 2.191635 1.101365 2.133641 3.438648 10 H 3.995831 3.495588 2.138503 1.100675 2.185904 11 H 3.495587 3.995834 3.393160 2.185904 1.100675 12 H 2.191635 3.527588 3.919588 3.438648 2.133642 13 H 1.125494 2.167277 3.293357 3.680748 3.206857 14 H 2.168282 1.125591 2.121544 3.211039 3.684928 15 C 3.846965 4.104708 4.228112 4.159390 3.917467 16 C 4.105139 3.846644 3.751741 3.917425 4.159221 17 C 4.868633 4.499213 3.889334 3.707050 4.127042 18 O 5.074325 5.074170 4.459172 3.875500 3.875254 19 C 4.499339 4.868318 4.640300 4.127382 3.707050 20 H 3.727296 4.253298 4.716822 4.756343 4.315576 21 H 4.253835 3.726964 3.803576 4.315368 4.756149 22 O 5.029996 5.662653 5.463439 4.753998 4.019798 23 O 5.662980 5.030017 4.161398 4.019681 4.753533 6 7 8 9 10 6 C 0.000000 7 H 2.121575 0.000000 8 H 3.293765 2.886294 0.000000 9 H 3.919587 4.198068 2.504738 0.000000 10 H 3.393160 4.759185 4.128469 2.496399 0.000000 11 H 2.138504 4.134052 4.753635 4.312358 2.462615 12 H 1.101365 2.507957 4.194522 5.020851 4.312358 13 H 2.120050 1.801277 2.254165 4.194059 4.753069 14 H 3.295483 2.256882 1.801279 2.508173 4.133804 15 C 3.751797 3.288528 5.203528 4.868331 4.753873 16 C 4.228110 3.722888 4.902713 4.114434 4.390494 17 C 4.640108 4.760151 5.546734 4.123018 3.797566 18 O 4.458896 4.978959 6.170161 4.927591 3.901799 19 C 3.889183 4.186548 5.990737 5.330155 4.474447 20 H 3.803796 2.909444 5.279754 5.441105 5.500964 21 H 4.716895 3.833893 4.653260 3.967814 4.843433 22 O 4.161206 4.734587 6.757134 6.255827 5.061611 23 O 5.463196 5.697071 5.969646 4.099976 3.829551 11 12 13 14 15 11 H 0.000000 12 H 2.496399 0.000000 13 H 4.128217 2.504952 0.000000 14 H 4.758628 4.197611 2.886742 0.000000 15 C 4.390430 4.114401 4.903277 3.721591 0.000000 16 C 4.753514 4.868260 5.204097 3.287519 1.348749 17 C 4.473798 5.329802 5.991009 4.185861 2.303724 18 O 3.901243 4.927059 6.170257 4.978107 2.356185 19 C 3.797417 4.122631 5.546954 4.759002 1.497269 20 H 4.843622 3.968033 4.654017 3.832449 1.090230 21 H 5.500593 5.441177 5.280485 2.908593 2.216356 22 O 3.829613 4.099471 5.969717 5.695882 2.506988 23 O 5.060768 6.255416 6.757328 4.734243 3.504592 16 17 18 19 20 16 C 0.000000 17 C 1.497269 0.000000 18 O 2.356185 1.409235 0.000000 19 C 2.303724 2.272720 1.409234 0.000000 20 H 2.216357 3.379170 3.382808 2.268094 0.000000 21 H 1.090230 2.268095 3.382809 3.379170 2.760807 22 O 3.504592 3.403856 2.241672 1.216819 2.925998 23 O 2.506989 1.216819 2.241671 3.403855 4.564792 21 22 23 21 H 0.000000 22 O 4.564791 0.000000 23 O 2.926001 4.446472 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1173627 0.5983046 0.5103978 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.0306539128 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.928139819630E-01 A.U. after 11 cycles Convg = 0.3969D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.26D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.70D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.32D-04 Max=8.35D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.39D-05 Max=1.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=3.86D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.51D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.65D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269471 0.000001113 0.000114429 2 6 -0.000267999 -0.000001332 0.000113452 3 6 -0.000365214 0.000003285 0.000182589 4 6 -0.000458734 -0.000002028 0.000243657 5 6 -0.000458069 0.000001972 0.000243165 6 6 -0.000364621 -0.000003342 0.000182220 7 1 -0.000016510 -0.000000155 0.000014100 8 1 -0.000020926 0.000000464 0.000001599 9 1 -0.000030221 0.000000205 0.000014870 10 1 -0.000045627 0.000000567 0.000023289 11 1 -0.000045450 -0.000000544 0.000023222 12 1 -0.000030093 -0.000000212 0.000014782 13 1 -0.000021237 -0.000000603 0.000002015 14 1 -0.000016113 0.000000347 0.000014226 15 6 0.000451960 0.000001929 -0.000251099 16 6 0.000451867 -0.000001794 -0.000251063 17 6 0.000281666 0.000002204 -0.000137793 18 8 0.000229456 0.000000000 -0.000085607 19 6 0.000281753 -0.000002127 -0.000137817 20 1 0.000048882 -0.000002018 -0.000024698 21 1 0.000048860 0.000002029 -0.000024697 22 8 0.000308002 -0.000001944 -0.000137416 23 8 0.000307839 0.000001985 -0.000137425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458734 RMS 0.000173457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.97664 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771145 0.760909 -0.385174 2 6 0 -2.770837 -0.760859 -0.385666 3 6 0 -1.999450 -1.409298 0.700971 4 6 0 -1.334070 -0.724501 1.644212 5 6 0 -1.333925 0.723825 1.644369 6 6 0 -1.999330 1.408959 0.701390 7 1 0 -2.367280 1.128892 -1.369232 8 1 0 -3.833288 -1.127241 -0.324756 9 1 0 -2.009674 -2.510575 0.692431 10 1 0 -0.772030 -1.231785 2.443106 11 1 0 -0.771644 1.230824 2.443275 12 1 0 -2.009350 2.510241 0.693101 13 1 0 -3.833700 1.126839 -0.323290 14 1 0 -2.366138 -1.128061 -1.369679 15 6 0 0.899468 0.674413 -1.603641 16 6 0 0.899557 -0.674328 -1.603600 17 6 0 1.727390 -1.136225 -0.444649 18 8 0 2.219920 0.000185 0.227592 19 6 0 1.727231 1.136489 -0.444711 20 1 0 0.410484 1.380420 -2.275240 21 1 0 0.410659 -1.380439 -2.275154 22 8 0 2.038925 2.223409 0.004823 23 8 0 2.039245 -2.223076 0.004939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521769 0.000000 3 C 2.546571 1.481989 0.000000 4 C 2.896556 2.487173 1.342156 0.000000 5 C 2.487172 2.896558 2.425518 1.448326 0.000000 6 C 1.481988 2.546572 2.818257 2.425518 1.342156 7 H 1.125561 2.168275 3.295974 3.685571 3.211494 8 H 2.167236 1.125499 2.120055 3.207043 3.681130 9 H 3.527561 2.191614 1.101358 2.133633 3.438630 10 H 3.995805 3.495562 2.138482 1.100662 2.185891 11 H 3.495561 3.995808 3.393136 2.185891 1.100662 12 H 2.191614 3.527563 3.919559 3.438629 2.133634 13 H 1.125503 2.167250 3.293262 3.680581 3.206708 14 H 2.168292 1.125566 2.121590 3.211162 3.685029 15 C 3.868532 4.124877 4.249331 4.182606 3.942087 16 C 4.125351 3.868158 3.775642 3.942066 4.182413 17 C 4.882568 4.514247 3.908497 3.728993 4.146738 18 O 5.085756 5.085561 4.473680 3.893947 3.893677 19 C 4.514421 4.882216 4.656369 4.147101 3.728971 20 H 3.752187 4.275087 4.737947 4.778730 4.340209 21 H 4.275661 3.751795 3.829723 4.340019 4.778511 22 O 5.042596 5.673813 5.476281 4.770206 4.038933 23 O 5.674171 5.042573 4.178248 4.038836 4.769721 6 7 8 9 10 6 C 0.000000 7 H 2.121627 0.000000 8 H 3.293735 2.886216 0.000000 9 H 3.919559 4.198102 2.504766 0.000000 10 H 3.393136 4.759363 4.128352 2.496384 0.000000 11 H 2.138483 4.134205 4.753539 4.312336 2.462609 12 H 1.101358 2.507879 4.194527 5.020817 4.312336 13 H 2.120017 1.801218 2.254081 4.193989 4.752881 14 H 3.295504 2.256953 1.801220 2.508129 4.133917 15 C 3.775679 3.306530 5.223072 4.886635 4.775317 16 C 4.249307 3.738817 4.923453 4.136083 4.413705 17 C 4.656158 4.769898 5.561977 4.140946 3.820388 18 O 4.473387 4.986605 6.182030 4.940592 3.921481 19 C 3.908330 4.197597 6.004851 5.344027 4.493831 20 H 3.829928 2.932591 5.301165 5.459311 5.521299 21 H 4.737996 3.851543 4.677526 3.992716 4.866501 22 O 4.178042 4.743484 6.768926 6.266942 5.077899 23 O 5.476022 5.704516 5.982992 4.116922 3.851050 11 12 13 14 15 11 H 0.000000 12 H 2.496384 0.000000 13 H 4.128060 2.505015 0.000000 14 H 4.758715 4.197571 2.886736 0.000000 15 C 4.413586 4.136002 4.924111 3.737357 0.000000 16 C 4.774905 4.886518 5.223707 3.305353 1.348741 17 C 4.493128 5.343633 6.005157 4.196750 2.303720 18 O 3.920865 4.940020 6.182162 4.985593 2.356181 19 C 3.820176 4.140514 5.562265 4.768587 1.497272 20 H 4.866641 3.992886 4.678409 3.849954 1.090228 21 H 5.520880 5.459338 5.301962 2.931584 2.216366 22 O 3.851049 4.116374 5.983130 5.703174 2.506971 23 O 5.077008 6.266497 6.769132 4.742998 3.504578 16 17 18 19 20 16 C 0.000000 17 C 1.497272 0.000000 18 O 2.356181 1.409228 0.000000 19 C 2.303720 2.272714 1.409227 0.000000 20 H 2.216367 3.379173 3.382791 2.268074 0.000000 21 H 1.090228 2.268076 3.382792 3.379172 2.760858 22 O 3.504577 3.403854 2.241676 1.216811 2.925943 23 O 2.506972 1.216811 2.241675 3.403853 4.564786 21 22 23 21 H 0.000000 22 O 4.564785 0.000000 23 O 2.925946 4.446485 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1159942 0.5936179 0.5072659 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.5253166600 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.929205584305E-01 A.U. after 11 cycles Convg = 0.3813D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=8.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.40D-05 Max=1.61D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=4.23D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.53D-07 Max=7.92D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264229 0.000000866 0.000110835 2 6 -0.000262511 -0.000001104 0.000109692 3 6 -0.000344773 0.000002760 0.000167950 4 6 -0.000424700 -0.000001697 0.000219875 5 6 -0.000423935 0.000001653 0.000219314 6 6 -0.000344106 -0.000002808 0.000167536 7 1 -0.000017036 -0.000000072 0.000012984 8 1 -0.000020721 0.000000370 0.000002525 9 1 -0.000028526 0.000000166 0.000013685 10 1 -0.000041692 0.000000471 0.000020876 11 1 -0.000041488 -0.000000444 0.000020795 12 1 -0.000028381 -0.000000173 0.000013586 13 1 -0.000021077 -0.000000534 0.000003007 14 1 -0.000016574 0.000000297 0.000013121 15 6 0.000423604 0.000001854 -0.000230453 16 6 0.000423507 -0.000001721 -0.000230415 17 6 0.000266703 0.000002049 -0.000127341 18 8 0.000221367 0.000000011 -0.000080825 19 6 0.000266818 -0.000001993 -0.000127361 20 1 0.000045686 -0.000001945 -0.000022510 21 1 0.000045662 0.000001954 -0.000022507 22 8 0.000293302 -0.000001928 -0.000127189 23 8 0.000293099 0.000001969 -0.000127181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424700 RMS 0.000162680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 14.23548 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778900 0.760905 -0.381971 2 6 0 -2.778537 -0.760858 -0.382500 3 6 0 -2.009382 -1.409288 0.705713 4 6 0 -1.346111 -0.724497 1.650431 5 6 0 -1.345941 0.723821 1.650571 6 6 0 -2.009242 1.408948 0.706116 7 1 0 -2.373302 1.128962 -1.365258 8 1 0 -3.841117 -1.127239 -0.323709 9 1 0 -2.019452 -2.510560 0.697043 10 1 0 -0.785760 -1.231782 2.450494 11 1 0 -0.785309 1.230821 2.450617 12 1 0 -2.019075 2.510223 0.697672 13 1 0 -3.841604 1.126758 -0.322060 14 1 0 -2.371960 -1.128062 -1.365709 15 6 0 0.911516 0.674411 -1.610293 16 6 0 0.911602 -0.674322 -1.610252 17 6 0 1.735109 -1.136222 -0.448221 18 8 0 2.224871 0.000185 0.226031 19 6 0 1.734954 1.136487 -0.448284 20 1 0 0.425309 1.380448 -2.283873 21 1 0 0.425476 -1.380461 -2.283784 22 8 0 2.045300 2.223416 0.002142 23 8 0 2.045615 -2.223082 0.002259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521763 0.000000 3 C 2.546557 1.481981 0.000000 4 C 2.896543 2.487162 1.342148 0.000000 5 C 2.487161 2.896546 2.425503 1.448318 0.000000 6 C 1.481981 2.546558 2.818236 2.425502 1.342148 7 H 1.125535 2.168283 3.296069 3.685758 3.211671 8 H 2.167207 1.125508 2.120027 3.206944 3.681047 9 H 3.527536 2.191593 1.101352 2.133626 3.438612 10 H 3.995781 3.495538 2.138462 1.100650 2.185878 11 H 3.495537 3.995784 3.393114 2.185878 1.100650 12 H 2.191593 3.527538 3.919532 3.438611 2.133626 13 H 1.125513 2.167224 3.293158 3.680402 3.206551 14 H 2.168302 1.125542 2.121636 3.211282 3.685123 15 C 3.890428 4.145355 4.270519 4.205490 3.966332 16 C 4.145884 3.889986 3.799475 3.966338 4.205266 17 C 4.896913 4.529704 3.927765 3.750703 4.166240 18 O 5.097655 5.097410 4.488385 3.912287 3.911989 19 C 4.529938 4.896514 4.672551 4.166633 3.750653 20 H 3.777303 4.297097 4.758988 4.800778 4.364439 21 H 4.297716 3.776836 3.855704 4.364270 4.800528 22 O 5.055629 5.685353 5.489262 4.786305 4.057908 23 O 5.685750 5.055550 4.195248 4.057836 4.785794 6 7 8 9 10 6 C 0.000000 7 H 2.121679 0.000000 8 H 3.293714 2.886130 0.000000 9 H 3.919531 4.198144 2.504790 0.000000 10 H 3.393113 4.759555 4.128237 2.496369 0.000000 11 H 2.138463 4.134368 4.753451 4.312315 2.462603 12 H 1.101352 2.507796 4.194543 5.020783 4.312314 13 H 2.119983 1.801160 2.253998 4.193912 4.752679 14 H 3.295518 2.257024 1.801162 2.508089 4.134029 15 C 3.799490 3.325161 5.242973 4.904937 4.796281 16 C 4.270468 3.755323 4.944559 4.157697 4.436379 17 C 4.672317 4.780279 5.577623 4.158985 3.842716 18 O 4.488074 4.994951 6.194313 4.953783 3.940797 19 C 3.927579 4.209355 6.019348 5.358011 4.512828 20 H 3.855890 2.956235 5.322887 5.477467 5.541179 21 H 4.759008 3.869633 4.702109 4.017477 4.889028 22 O 4.195027 4.753068 6.781075 6.278186 5.093891 23 O 5.488982 5.712542 5.996728 4.134022 3.872108 11 12 13 14 15 11 H 0.000000 12 H 2.496370 0.000000 13 H 4.127894 2.505083 0.000000 14 H 4.758795 4.197522 2.886740 0.000000 15 C 4.436192 4.157556 4.945333 3.753658 0.000000 16 C 4.795803 4.904764 5.243691 3.323772 1.348733 17 C 4.512057 5.357568 6.019695 4.208310 2.303717 18 O 3.940105 4.953162 6.194489 4.993740 2.356177 19 C 3.842428 4.158498 5.577995 4.778766 1.497274 20 H 4.889108 4.017588 4.703149 3.867862 1.090227 21 H 5.540699 5.477439 5.323766 2.955033 2.216376 22 O 3.872031 4.133421 5.996950 5.711008 2.506956 23 O 5.092940 6.277698 6.781295 4.752408 3.504564 16 17 18 19 20 16 C 0.000000 17 C 1.497275 0.000000 18 O 2.356177 1.409221 0.000000 19 C 2.303717 2.272709 1.409220 0.000000 20 H 2.216377 3.379175 3.382775 2.268056 0.000000 21 H 1.090227 2.268057 3.382777 3.379175 2.760909 22 O 3.504564 3.403852 2.241679 1.216803 2.925890 23 O 2.506957 1.216803 2.241679 3.403852 4.564780 21 22 23 21 H 0.000000 22 O 4.564780 0.000000 23 O 2.925893 4.446498 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1147164 0.5889524 0.5041164 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.0219432691 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.930204298675E-01 A.U. after 11 cycles Convg = 0.4034D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.28D-04 Max=8.43D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.42D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.03D-06 Max=4.49D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.55D-07 Max=7.93D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259551 0.000000624 0.000107591 2 6 -0.000257535 -0.000000881 0.000106246 3 6 -0.000325528 0.000002227 0.000154226 4 6 -0.000392295 -0.000001358 0.000197479 5 6 -0.000391404 0.000001325 0.000196829 6 6 -0.000324775 -0.000002268 0.000153756 7 1 -0.000017560 0.000000011 0.000011919 8 1 -0.000020562 0.000000274 0.000003409 9 1 -0.000026940 0.000000127 0.000012582 10 1 -0.000037929 0.000000376 0.000018613 11 1 -0.000037695 -0.000000344 0.000018519 12 1 -0.000026773 -0.000000135 0.000012468 13 1 -0.000020967 -0.000000470 0.000003973 14 1 -0.000017015 0.000000252 0.000012068 15 6 0.000397338 0.000001787 -0.000211485 16 6 0.000397224 -0.000001654 -0.000211439 17 6 0.000252564 0.000001913 -0.000117508 18 8 0.000213255 0.000000009 -0.000075944 19 6 0.000252700 -0.000001861 -0.000117541 20 1 0.000042734 -0.000001877 -0.000020506 21 1 0.000042707 0.000001886 -0.000020503 22 8 0.000279127 -0.000001922 -0.000117389 23 8 0.000278880 0.000001958 -0.000117364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397338 RMS 0.000152597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 14.49432 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.787028 0.760900 -0.378646 2 6 0 -2.786596 -0.760857 -0.379221 3 6 0 -2.019383 -1.409279 0.710357 4 6 0 -1.357968 -0.724493 1.656369 5 6 0 -1.357768 0.723817 1.656486 6 6 0 -2.019220 1.408936 0.710741 7 1 0 -2.379986 1.129041 -1.361275 8 1 0 -3.849282 -1.127248 -0.322275 9 1 0 -2.029305 -2.510545 0.701563 10 1 0 -0.799098 -1.231779 2.457451 11 1 0 -0.798565 1.230819 2.457515 12 1 0 -2.028863 2.510206 0.702143 13 1 0 -3.849864 1.126668 -0.320398 14 1 0 -2.378394 -1.128052 -1.361732 15 6 0 0.923574 0.674410 -1.616812 16 6 0 0.923655 -0.674317 -1.616769 17 6 0 1.742907 -1.136219 -0.451732 18 8 0 2.229955 0.000185 0.224476 19 6 0 1.742757 1.136486 -0.451796 20 1 0 0.440100 1.380475 -2.292325 21 1 0 0.440258 -1.380483 -2.292232 22 8 0 2.051771 2.223422 -0.000493 23 8 0 2.052079 -2.223087 -0.000375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521757 0.000000 3 C 2.546543 1.481974 0.000000 4 C 2.896530 2.487152 1.342140 0.000000 5 C 2.487151 2.896534 2.425488 1.448310 0.000000 6 C 1.481973 2.546544 2.818215 2.425487 1.342140 7 H 1.125510 2.168289 3.296174 3.685958 3.211856 8 H 2.167178 1.125516 2.120000 3.206851 3.680975 9 H 3.527512 2.191573 1.101346 2.133618 3.438595 10 H 3.995757 3.495514 2.138443 1.100639 2.185866 11 H 3.495513 3.995761 3.393092 2.185866 1.100639 12 H 2.191573 3.527515 3.919505 3.438594 2.133619 13 H 1.125522 2.167199 3.293044 3.680211 3.206385 14 H 2.168312 1.125517 2.121681 3.211396 3.685205 15 C 3.912684 4.166171 4.291674 4.228011 3.990168 16 C 4.166769 3.912157 3.823239 3.990207 4.227750 17 C 4.911691 4.545608 3.947131 3.772139 4.185511 18 O 5.110045 5.109737 4.503282 3.930479 3.930147 19 C 4.545917 4.911234 4.688840 4.185940 3.772056 20 H 3.802683 4.319356 4.779946 4.822460 4.388239 21 H 4.320035 3.802122 3.881521 4.388096 4.822173 22 O 5.069116 5.697293 5.502374 4.802261 4.076684 23 O 5.697738 5.068966 4.212390 4.076641 4.801718 6 7 8 9 10 6 C 0.000000 7 H 2.121732 0.000000 8 H 3.293703 2.886034 0.000000 9 H 3.919505 4.198198 2.504810 0.000000 10 H 3.393091 4.759763 4.128126 2.496356 0.000000 11 H 2.138444 4.134539 4.753376 4.312295 2.462597 12 H 1.101346 2.507708 4.194571 5.020751 4.312294 13 H 2.119948 1.801103 2.253917 4.193824 4.752461 14 H 3.295521 2.257094 1.801106 2.508054 4.134138 15 C 3.823228 3.344472 5.263263 4.923240 4.816718 16 C 4.291592 3.772456 4.966063 4.179278 4.458465 17 C 4.688578 4.791339 5.593695 4.177133 3.864488 18 O 4.502946 5.004046 6.207025 4.967159 3.959681 19 C 3.946922 4.221874 6.034249 5.372106 4.531382 20 H 3.881685 2.980429 5.344957 5.495577 5.560562 21 H 4.779931 3.888209 4.727051 4.042102 4.910968 22 O 4.212150 4.763388 6.793596 6.289555 5.109535 23 O 5.502069 5.721191 6.010869 4.151270 3.892661 11 12 13 14 15 11 H 0.000000 12 H 2.496357 0.000000 13 H 4.127720 2.505157 0.000000 14 H 4.758863 4.197460 2.886756 0.000000 15 C 4.458194 4.179065 4.966984 3.770534 0.000000 16 C 4.816157 4.922997 5.264086 3.342820 1.348726 17 C 4.530526 5.371601 6.034650 4.220580 2.303714 18 O 3.958896 4.966478 6.207258 5.002585 2.356173 19 C 3.864105 4.176578 5.594173 4.789572 1.497277 20 H 4.910974 4.042142 4.728288 3.886209 1.090226 21 H 5.560006 5.495480 5.345940 2.978985 2.216386 22 O 3.892489 4.150604 6.011198 5.719415 2.506941 23 O 5.108509 6.289014 6.793836 4.762509 3.504552 16 17 18 19 20 16 C 0.000000 17 C 1.497278 0.000000 18 O 2.356174 1.409215 0.000000 19 C 2.303714 2.272705 1.409214 0.000000 20 H 2.216387 3.379178 3.382761 2.268038 0.000000 21 H 1.090226 2.268039 3.382762 3.379178 2.760958 22 O 3.504551 3.403851 2.241683 1.216796 2.925840 23 O 2.506943 1.216796 2.241682 3.403850 4.564776 21 22 23 21 H 0.000000 22 O 4.564775 0.000000 23 O 2.925843 4.446509 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1135308 0.5843096 0.5009510 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.5206831403 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.931140511319E-01 A.U. after 11 cycles Convg = 0.3870D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.40D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.26D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.43D-05 Max=1.77D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.04D-06 Max=4.66D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.57D-07 Max=8.21D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.18D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.85D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255345 0.000000395 0.000104667 2 6 -0.000252961 -0.000000668 0.000103077 3 6 -0.000307437 0.000001710 0.000141400 4 6 -0.000361553 -0.000001024 0.000176455 5 6 -0.000360512 0.000001001 0.000175701 6 6 -0.000306567 -0.000001743 0.000140852 7 1 -0.000018077 0.000000092 0.000010919 8 1 -0.000020428 0.000000176 0.000004242 9 1 -0.000025455 0.000000089 0.000011555 10 1 -0.000034352 0.000000283 0.000016495 11 1 -0.000034079 -0.000000248 0.000016380 12 1 -0.000025261 -0.000000097 0.000011421 13 1 -0.000020887 -0.000000413 0.000004907 14 1 -0.000017430 0.000000215 0.000011074 15 6 0.000373032 0.000001727 -0.000194082 16 6 0.000372901 -0.000001592 -0.000194026 17 6 0.000239204 0.000001787 -0.000108292 18 8 0.000205156 0.000000007 -0.000071019 19 6 0.000239361 -0.000001737 -0.000108330 20 1 0.000040012 -0.000001817 -0.000018676 21 1 0.000039981 0.000001824 -0.000018672 22 8 0.000265500 -0.000001923 -0.000108049 23 8 0.000265199 0.000001955 -0.000108000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373032 RMS 0.000143189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 14.75316 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.795552 0.760894 -0.375189 2 6 0 -2.795033 -0.760856 -0.375823 3 6 0 -2.029452 -1.409270 0.714897 4 6 0 -1.369612 -0.724489 1.662003 5 6 0 -1.369375 0.723813 1.662092 6 6 0 -2.029260 1.408925 0.715258 7 1 0 -2.387381 1.129131 -1.357285 8 1 0 -3.857802 -1.127270 -0.320429 9 1 0 -2.039234 -2.510530 0.705989 10 1 0 -0.811995 -1.231775 2.463942 11 1 0 -0.811359 1.230817 2.463932 12 1 0 -2.038711 2.510190 0.706506 13 1 0 -3.858504 1.126566 -0.318263 14 1 0 -2.385474 -1.128029 -1.357750 15 6 0 0.935645 0.674409 -1.623197 16 6 0 0.935721 -0.674311 -1.623152 17 6 0 1.750783 -1.136217 -0.455177 18 8 0 2.235166 0.000185 0.222935 19 6 0 1.750638 1.136485 -0.455243 20 1 0 0.454865 1.380502 -2.300600 21 1 0 0.455011 -1.380503 -2.300502 22 8 0 2.058332 2.223427 -0.003072 23 8 0 2.058632 -2.223092 -0.002953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521751 0.000000 3 C 2.546529 1.481966 0.000000 4 C 2.896518 2.487143 1.342133 0.000000 5 C 2.487141 2.896522 2.425474 1.448302 0.000000 6 C 1.481966 2.546530 2.818195 2.425473 1.342134 7 H 1.125484 2.168295 3.296291 3.686172 3.212049 8 H 2.167150 1.125525 2.119974 3.206767 3.680920 9 H 3.527489 2.191553 1.101340 2.133611 3.438578 10 H 3.995735 3.495493 2.138426 1.100628 2.185854 11 H 3.495491 3.995740 3.393071 2.185855 1.100628 12 H 2.191553 3.527492 3.919480 3.438578 2.133612 13 H 1.125532 2.167174 3.292919 3.680005 3.206210 14 H 2.168322 1.125493 2.121724 3.211499 3.685271 15 C 3.935332 4.187349 4.312795 4.250137 4.013562 16 C 4.188034 3.934698 3.846933 4.013642 4.249829 17 C 4.926925 4.561977 3.966586 3.793261 4.204512 18 O 5.122944 5.122558 4.518358 3.948480 3.948104 19 C 4.562381 4.926392 4.705229 4.204987 3.793136 20 H 3.828360 4.341892 4.800821 4.843751 4.411578 21 H 4.342647 3.827681 3.907175 4.411468 4.843417 22 O 5.083077 5.709645 5.515609 4.818038 4.095215 23 O 5.710153 5.082837 4.229663 4.095211 4.817453 6 7 8 9 10 6 C 0.000000 7 H 2.121785 0.000000 8 H 3.293706 2.885924 0.000000 9 H 3.919479 4.198266 2.504822 0.000000 10 H 3.393070 4.759989 4.128024 2.496343 0.000000 11 H 2.138426 4.134718 4.753321 4.312276 2.462592 12 H 1.101340 2.507613 4.194616 5.020720 4.312275 13 H 2.119912 1.801048 2.253837 4.193722 4.752226 14 H 3.295510 2.257161 1.801051 2.508028 4.134238 15 C 3.846888 3.364519 5.283975 4.941543 4.836578 16 C 4.312673 3.790264 4.987999 4.200828 4.479913 17 C 4.704932 4.803124 5.610211 4.195386 3.885642 18 O 4.517993 5.013937 6.220182 4.980716 3.978069 19 C 3.966349 4.235202 6.049576 5.386307 4.549438 20 H 3.907312 3.005228 5.367411 5.513641 5.579407 21 H 4.800763 3.907317 4.752387 4.066596 4.932276 22 O 4.229400 4.774489 6.806507 6.301045 5.124779 23 O 5.515273 5.730502 6.025431 4.168660 3.912644 11 12 13 14 15 11 H 0.000000 12 H 2.496345 0.000000 13 H 4.127538 2.505237 0.000000 14 H 4.758912 4.197384 2.886788 0.000000 15 C 4.479536 4.200524 4.989104 3.788017 0.000000 16 C 4.835914 4.941214 5.284930 3.362534 1.348720 17 C 4.548474 5.385726 6.050043 4.233595 2.303711 18 O 3.977165 4.979959 6.220486 5.012160 2.356170 19 C 3.885140 4.194745 5.610823 4.801038 1.497280 20 H 4.932190 4.066547 4.753872 3.905025 1.090226 21 H 5.578756 5.513460 5.368527 3.003478 2.216396 22 O 3.912354 4.167913 6.025894 5.728422 2.506928 23 O 5.123657 6.300437 6.806771 4.773334 3.504540 16 17 18 19 20 16 C 0.000000 17 C 1.497280 0.000000 18 O 2.356170 1.409210 0.000000 19 C 2.303711 2.272702 1.409209 0.000000 20 H 2.216397 3.379181 3.382746 2.268020 0.000000 21 H 1.090226 2.268022 3.382748 3.379181 2.761005 22 O 3.504540 3.403849 2.241685 1.216789 2.925793 23 O 2.506929 1.216789 2.241685 3.403848 4.564772 21 22 23 21 H 0.000000 22 O 4.564771 0.000000 23 O 2.925797 4.446519 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1124386 0.5796920 0.4977719 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.0217439623 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.932018619442E-01 A.U. after 11 cycles Convg = 0.3983D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.25D-04 Max=8.52D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.44D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.05D-06 Max=4.77D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.59D-07 Max=8.42D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.96D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251515 0.000000189 0.000102038 2 6 -0.000248681 -0.000000475 0.000100138 3 6 -0.000290448 0.000001222 0.000129451 4 6 -0.000332498 -0.000000700 0.000156784 5 6 -0.000331269 0.000000691 0.000155893 6 6 -0.000289433 -0.000001251 0.000128794 7 1 -0.000018587 0.000000169 0.000009994 8 1 -0.000020297 0.000000081 0.000005017 9 1 -0.000024067 0.000000054 0.000010603 10 1 -0.000030973 0.000000198 0.000014511 11 1 -0.000030654 -0.000000158 0.000014368 12 1 -0.000023839 -0.000000064 0.000010444 13 1 -0.000020813 -0.000000369 0.000005805 14 1 -0.000017810 0.000000190 0.000010152 15 6 0.000350551 0.000001675 -0.000178131 16 6 0.000350401 -0.000001536 -0.000178066 17 6 0.000226588 0.000001666 -0.000099668 18 8 0.000197096 0.000000004 -0.000066108 19 6 0.000226772 -0.000001620 -0.000099721 20 1 0.000037502 -0.000001761 -0.000017004 21 1 0.000037467 0.000001767 -0.000017000 22 8 0.000252434 -0.000001933 -0.000099184 23 8 0.000252072 0.000001961 -0.000099112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350551 RMS 0.000134432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 15.01200 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.804497 0.760889 -0.371590 2 6 0 -2.803867 -0.760856 -0.372299 3 6 0 -2.039585 -1.409261 0.719327 4 6 0 -1.381016 -0.724485 1.667311 5 6 0 -1.380731 0.723810 1.667366 6 6 0 -2.039356 1.408914 0.719658 7 1 0 -2.395537 1.129235 -1.353289 8 1 0 -3.866695 -1.127311 -0.318149 9 1 0 -2.049239 -2.510516 0.710315 10 1 0 -0.824406 -1.231771 2.469936 11 1 0 -0.823640 1.230816 2.469834 12 1 0 -2.048613 2.510174 0.710753 13 1 0 -3.867548 1.126448 -0.315617 14 1 0 -2.393230 -1.127989 -1.353764 15 6 0 0.947732 0.674408 -1.629448 16 6 0 0.947803 -0.674306 -1.629401 17 6 0 1.758731 -1.136214 -0.458550 18 8 0 2.240497 0.000185 0.221418 19 6 0 1.758593 1.136484 -0.458618 20 1 0 0.469609 1.380528 -2.308700 21 1 0 0.469741 -1.380523 -2.308596 22 8 0 2.064978 2.223432 -0.005589 23 8 0 2.065267 -2.223096 -0.005468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521745 0.000000 3 C 2.546516 1.481959 0.000000 4 C 2.896507 2.487134 1.342127 0.000000 5 C 2.487132 2.896512 2.425460 1.448295 0.000000 6 C 1.481959 2.546518 2.818175 2.425459 1.342127 7 H 1.125459 2.168299 3.296422 3.686402 3.212251 8 H 2.167122 1.125533 2.119949 3.206699 3.680887 9 H 3.527467 2.191535 1.101334 2.133605 3.438563 10 H 3.995713 3.495472 2.138409 1.100618 2.185843 11 H 3.495471 3.995719 3.393052 2.185844 1.100618 12 H 2.191535 3.527470 3.919455 3.438562 2.133605 13 H 1.125541 2.167152 3.292777 3.679782 3.206025 14 H 2.168332 1.125470 2.121764 3.211586 3.685313 15 C 3.958398 4.208908 4.333876 4.271838 4.036479 16 C 4.209706 3.957629 3.870551 4.036611 4.271471 17 C 4.942632 4.578825 3.986119 3.814029 4.223201 18 O 5.136369 5.135883 4.533602 3.966247 3.965815 19 C 4.579349 4.942004 4.721708 4.223734 3.813851 20 H 3.854364 4.364726 4.821610 4.864624 4.434426 21 H 4.365578 3.853537 3.932665 4.434357 4.864230 22 O 5.097526 5.722421 5.528959 4.833600 4.113460 23 O 5.723008 5.097174 4.247054 4.113502 4.832963 6 7 8 9 10 6 C 0.000000 7 H 2.121837 0.000000 8 H 3.293729 2.885796 0.000000 9 H 3.919454 4.198353 2.504823 0.000000 10 H 3.393051 4.760236 4.127935 2.496332 0.000000 11 H 2.138410 4.134905 4.753292 4.312257 2.462586 12 H 1.101334 2.507512 4.194682 5.020690 4.312256 13 H 2.119874 1.800996 2.253760 4.193601 4.751969 14 H 3.295479 2.257225 1.800999 2.508013 4.134327 15 C 3.870464 3.385349 5.305130 4.959846 4.855816 16 C 4.333705 3.808796 5.010388 4.222345 4.500673 17 C 4.721368 4.815679 5.627185 4.213738 3.906118 18 O 4.533199 5.024666 6.233792 4.994444 3.995896 19 C 3.985846 4.249387 6.065342 5.400612 4.566941 20 H 3.932768 3.030681 5.390277 5.531661 5.597673 21 H 4.821498 3.926999 4.778146 4.090962 4.952909 22 O 4.246761 4.786414 6.819817 6.312651 5.139571 23 O 5.528584 5.740516 6.040422 4.186182 3.931993 11 12 13 14 15 11 H 0.000000 12 H 2.496333 0.000000 13 H 4.127348 2.505326 0.000000 14 H 4.758935 4.197287 2.886841 0.000000 15 C 4.500162 4.221927 5.011728 3.806135 0.000000 16 C 4.855020 4.959409 5.306256 3.382943 1.348714 17 C 4.565840 5.399934 6.065895 4.247382 2.303709 18 O 3.994841 4.993591 6.234187 5.022489 2.356167 19 C 3.905465 4.212988 5.627967 4.813186 1.497282 20 H 4.952705 4.090800 4.779945 3.924336 1.090225 21 H 5.596902 5.531374 5.391563 3.028545 2.216406 22 O 3.931554 4.185331 6.041056 5.738049 2.506916 23 O 5.138327 6.311959 6.820113 4.784910 3.504530 16 17 18 19 20 16 C 0.000000 17 C 1.497283 0.000000 18 O 2.356167 1.409205 0.000000 19 C 2.303709 2.272699 1.409204 0.000000 20 H 2.216407 3.379184 3.382733 2.268004 0.000000 21 H 1.090225 2.268006 3.382735 3.379184 2.761051 22 O 3.504529 3.403848 2.241688 1.216783 2.925749 23 O 2.506918 1.216782 2.241687 3.403847 4.564769 21 22 23 21 H 0.000000 22 O 4.564768 0.000000 23 O 2.925753 4.446528 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1114411 0.5751021 0.4945816 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.5253930639 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.932842842553E-01 A.U. after 11 cycles Convg = 0.3885D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.43D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.86D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.23D-04 Max=8.56D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.45D-05 Max=1.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.06D-06 Max=4.83D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.60D-07 Max=8.56D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.02D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247968 0.000000014 0.000099669 2 6 -0.000244583 -0.000000309 0.000097395 3 6 -0.000274494 0.000000791 0.000118353 4 6 -0.000305157 -0.000000416 0.000138433 5 6 -0.000303686 0.000000422 0.000137371 6 6 -0.000273300 -0.000000817 0.000117556 7 1 -0.000019093 0.000000242 0.000009163 8 1 -0.000020145 -0.000000012 0.000005725 9 1 -0.000022774 0.000000023 0.000009722 10 1 -0.000027803 0.000000122 0.000012650 11 1 -0.000027430 -0.000000081 0.000012470 12 1 -0.000022503 -0.000000034 0.000009532 13 1 -0.000020718 -0.000000343 0.000006669 14 1 -0.000018147 0.000000178 0.000009309 15 6 0.000329757 0.000001629 -0.000163525 16 6 0.000329581 -0.000001485 -0.000163443 17 6 0.000214680 0.000001555 -0.000091612 18 8 0.000189110 0.000000004 -0.000061271 19 6 0.000214904 -0.000001513 -0.000091680 20 1 0.000035188 -0.000001710 -0.000015477 21 1 0.000035148 0.000001715 -0.000015474 22 8 0.000239931 -0.000001946 -0.000090816 23 8 0.000239502 0.000001972 -0.000090719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329757 RMS 0.000126296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 15.27084 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813882 0.760883 -0.367841 2 6 0 -2.813110 -0.760856 -0.368645 3 6 0 -2.049776 -1.409253 0.723639 4 6 0 -1.392153 -0.724481 1.672275 5 6 0 -1.391805 0.723807 1.672285 6 6 0 -2.049500 1.408904 0.723933 7 1 0 -2.404501 1.129358 -1.349288 8 1 0 -3.875971 -1.127374 -0.315420 9 1 0 -2.059320 -2.510503 0.714538 10 1 0 -0.836290 -1.231766 2.475404 11 1 0 -0.835357 1.230815 2.475183 12 1 0 -2.058562 2.510158 0.714877 13 1 0 -3.877017 1.126310 -0.312419 14 1 0 -2.401682 -1.127926 -1.349777 15 6 0 0.959837 0.674408 -1.635565 16 6 0 0.959900 -0.674300 -1.635514 17 6 0 1.766747 -1.136212 -0.461845 18 8 0 2.245938 0.000185 0.219934 19 6 0 1.766618 1.136484 -0.461916 20 1 0 0.484336 1.380554 -2.316627 21 1 0 0.484450 -1.380541 -2.316515 22 8 0 2.071701 2.223435 -0.008036 23 8 0 2.071978 -2.223099 -0.007911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521740 0.000000 3 C 2.546503 1.481953 0.000000 4 C 2.896497 2.487127 1.342121 0.000000 5 C 2.487124 2.896503 2.425447 1.448288 0.000000 6 C 1.481952 2.546505 2.818157 2.425446 1.342121 7 H 1.125435 2.168301 3.296574 3.686652 3.212463 8 H 2.167094 1.125540 2.119927 3.206650 3.680886 9 H 3.527446 2.191517 1.101329 2.133599 3.438548 10 H 3.995693 3.495453 2.138394 1.100608 2.185832 11 H 3.495452 3.995701 3.393033 2.185833 1.100608 12 H 2.191517 3.527450 3.919431 3.438547 2.133599 13 H 1.125551 2.167131 3.292614 3.679537 3.205828 14 H 2.168342 1.125448 2.121801 3.211653 3.685325 15 C 3.981903 4.230863 4.354912 4.293082 4.058883 16 C 4.231805 3.980962 3.894086 4.059081 4.292639 17 C 4.958827 4.596158 4.005717 3.834402 4.241537 18 O 5.150332 5.149717 4.548999 3.983735 3.983231 19 C 4.596837 4.958076 4.738268 4.242146 3.834157 20 H 3.880721 4.387872 4.842310 4.885051 4.456752 21 H 4.388851 3.879705 3.957987 4.456736 4.884581 22 O 5.112479 5.735628 5.542413 4.848912 4.131373 23 O 5.736316 5.111983 4.264547 4.131474 4.848206 6 7 8 9 10 6 C 0.000000 7 H 2.121890 0.000000 8 H 3.293776 2.885645 0.000000 9 H 3.919430 4.198465 2.504811 0.000000 10 H 3.393032 4.760510 4.127864 2.496322 0.000000 11 H 2.138396 4.135104 4.753300 4.312240 2.462580 12 H 1.101329 2.507401 4.194774 5.020661 4.312239 13 H 2.119836 1.800947 2.253687 4.193456 4.751684 14 H 3.295423 2.257286 1.800950 2.508012 4.134398 15 C 3.893947 3.407008 5.326747 4.978147 4.874386 16 C 4.354678 3.828094 5.033247 4.243827 4.520699 17 C 4.737871 4.829044 5.644624 4.232179 3.925859 18 O 4.548548 5.036275 6.247861 5.008336 4.013101 19 C 4.005397 4.264471 6.081557 5.415013 4.583840 20 H 3.958046 3.056831 5.413576 5.549637 5.615321 21 H 4.842130 3.947297 4.804346 4.115198 4.972824 22 O 4.264216 4.799202 6.833536 6.324367 5.153863 23 O 5.541987 5.751271 6.055846 4.203826 3.950648 11 12 13 14 15 11 H 0.000000 12 H 2.496323 0.000000 13 H 4.127147 2.505424 0.000000 14 H 4.758923 4.197164 2.886919 0.000000 15 C 4.520017 4.243264 5.034887 3.824904 0.000000 16 C 4.873422 4.977572 5.328090 3.404065 1.348709 17 C 4.582564 5.414211 6.082220 4.261959 2.303707 18 O 4.011855 5.007360 6.248371 5.033587 2.356164 19 C 3.925013 4.231291 5.645624 4.826031 1.497285 20 H 4.972469 4.114893 4.806546 3.944156 1.090225 21 H 5.614395 5.549215 5.415080 3.054203 2.216416 22 O 3.950021 4.202843 6.056697 5.748308 2.506906 23 O 5.152463 6.323567 6.833872 4.797253 3.504520 16 17 18 19 20 16 C 0.000000 17 C 1.497285 0.000000 18 O 2.356164 1.409200 0.000000 19 C 2.303707 2.272697 1.409199 0.000000 20 H 2.216417 3.379188 3.382721 2.267988 0.000000 21 H 1.090225 2.267990 3.382723 3.379187 2.761095 22 O 3.504520 3.403847 2.241689 1.216777 2.925708 23 O 2.506907 1.216776 2.241689 3.403846 4.564767 21 22 23 21 H 0.000000 22 O 4.564765 0.000000 23 O 2.925713 4.446535 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1105391 0.5705432 0.4913831 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.0319546557 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.933617196869E-01 A.U. after 11 cycles Convg = 0.3746D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.22D-04 Max=8.60D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=1.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.07D-06 Max=4.88D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.62D-07 Max=8.67D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.06D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244626 -0.000000110 0.000097548 2 6 -0.000240545 -0.000000178 0.000094795 3 6 -0.000259526 0.000000437 0.000108087 4 6 -0.000279534 -0.000000176 0.000121366 5 6 -0.000277758 0.000000198 0.000120082 6 6 -0.000258110 -0.000000462 0.000107100 7 1 -0.000019595 0.000000304 0.000008441 8 1 -0.000019951 -0.000000104 0.000006356 9 1 -0.000021570 -0.000000004 0.000008913 10 1 -0.000024856 0.000000061 0.000010901 11 1 -0.000024416 -0.000000021 0.000010667 12 1 -0.000021245 -0.000000011 0.000008681 13 1 -0.000020576 -0.000000341 0.000007492 14 1 -0.000018433 0.000000186 0.000008555 15 6 0.000310504 0.000001588 -0.000150144 16 6 0.000310298 -0.000001435 -0.000150048 17 6 0.000203442 0.000001449 -0.000084116 18 8 0.000181244 0.000000001 -0.000056544 19 6 0.000203698 -0.000001406 -0.000084199 20 1 0.000033051 -0.000001663 -0.000014084 21 1 0.000033006 0.000001666 -0.000014081 22 8 0.000228006 -0.000001969 -0.000082949 23 8 0.000227490 0.000001989 -0.000082819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310504 RMS 0.000118750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.52967 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823722 0.760877 -0.363932 2 6 0 -2.822769 -0.760857 -0.364860 3 6 0 -2.060020 -1.409245 0.727830 4 6 0 -1.402996 -0.724477 1.676876 5 6 0 -1.402570 0.723804 1.676828 6 6 0 -2.059683 1.408893 0.728075 7 1 0 -2.414315 1.129505 -1.345283 8 1 0 -3.885635 -1.127469 -0.312238 9 1 0 -2.069475 -2.510490 0.718656 10 1 0 -0.847609 -1.231760 2.480323 11 1 0 -0.846461 1.230814 2.479949 12 1 0 -2.068547 2.510143 0.718867 13 1 0 -3.886928 1.126145 -0.308633 14 1 0 -2.410839 -1.127833 -1.345792 15 6 0 0.971957 0.674409 -1.641544 16 6 0 0.972011 -0.674295 -1.641490 17 6 0 1.774825 -1.136211 -0.465057 18 8 0 2.251482 0.000185 0.218491 19 6 0 1.774708 1.136484 -0.465132 20 1 0 0.499043 1.380580 -2.324380 21 1 0 0.499136 -1.380557 -2.324258 22 8 0 2.078496 2.223438 -0.010407 23 8 0 2.078755 -2.223102 -0.010277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521735 0.000000 3 C 2.546491 1.481946 0.000000 4 C 2.896487 2.487120 1.342116 0.000000 5 C 2.487117 2.896494 2.425435 1.448282 0.000000 6 C 1.481945 2.546493 2.818138 2.425434 1.342116 7 H 1.125411 2.168302 3.296752 3.686931 3.212690 8 H 2.167067 1.125547 2.119908 3.206629 3.680925 9 H 3.527425 2.191500 1.101324 2.133593 3.438534 10 H 3.995674 3.495436 2.138381 1.100599 2.185822 11 H 3.495434 3.995684 3.393016 2.185823 1.100599 12 H 2.191501 3.527430 3.919408 3.438533 2.133594 13 H 1.125560 2.167112 3.292424 3.679262 3.205615 14 H 2.168351 1.125426 2.121832 3.211692 3.685295 15 C 4.005865 4.253217 4.375892 4.313838 4.080737 16 C 4.254346 4.004701 3.917529 4.081020 4.313299 17 C 4.975521 4.613979 4.025365 3.854342 4.259479 18 O 5.164840 5.164060 4.564533 4.000904 4.000308 19 C 4.614854 4.974611 4.754895 4.260185 3.854010 20 H 3.907449 4.411339 4.862912 4.905005 4.478521 21 H 4.412483 3.906191 3.983133 4.478574 4.904438 22 O 5.127943 5.749265 5.555960 4.863940 4.148913 23 O 5.750085 5.127263 4.282128 4.149091 4.863147 6 7 8 9 10 6 C 0.000000 7 H 2.121942 0.000000 8 H 3.293856 2.885462 0.000000 9 H 3.919407 4.198609 2.504780 0.000000 10 H 3.393014 4.760819 4.127816 2.496312 0.000000 11 H 2.138382 4.135315 4.753355 4.312223 2.462574 12 H 1.101324 2.507276 4.194902 5.020633 4.312222 13 H 2.119796 1.800901 2.253617 4.193277 4.751363 14 H 3.295333 2.257341 1.800904 2.508030 4.134446 15 C 3.917321 3.429537 5.348833 4.996442 4.892248 16 C 4.375577 3.848199 5.056580 4.265271 4.539948 17 C 4.754426 4.843259 5.662529 4.250702 3.944814 18 O 4.564020 5.048804 6.262386 5.022382 4.029633 19 C 4.024984 4.280494 6.098224 5.429504 4.600091 20 H 3.983135 3.083720 5.437318 5.567565 5.632314 21 H 4.862646 3.968249 4.830994 4.139304 4.991980 22 O 4.281747 4.812892 6.847666 6.336187 5.167613 23 O 5.555467 5.762802 6.071699 4.221581 3.968558 11 12 13 14 15 11 H 0.000000 12 H 2.496315 0.000000 13 H 4.126934 2.505537 0.000000 14 H 4.758864 4.197005 2.887033 0.000000 15 C 4.539046 4.264519 5.058605 3.844328 0.000000 16 C 4.891067 4.995690 5.350456 3.425903 1.348704 17 C 4.598587 5.428543 6.099031 4.277329 2.303706 18 O 4.028137 5.021247 6.263045 5.045458 2.356161 19 C 3.943720 4.249635 5.663808 4.839576 1.497287 20 H 4.991431 4.138814 4.833707 3.964491 1.090225 21 H 5.631190 5.566970 5.439105 3.080458 2.216426 22 O 3.967688 4.220426 6.072830 5.759201 2.506896 23 O 5.166009 6.335248 6.848054 4.810370 3.504511 16 17 18 19 20 16 C 0.000000 17 C 1.497287 0.000000 18 O 2.356162 1.409197 0.000000 19 C 2.303706 2.272695 1.409195 0.000000 20 H 2.216427 3.379191 3.382710 2.267974 0.000000 21 H 1.090225 2.267976 3.382712 3.379191 2.761137 22 O 3.504511 3.403845 2.241690 1.216771 2.925671 23 O 2.506898 1.216770 2.241690 3.403844 4.564765 21 22 23 21 H 0.000000 22 O 4.564764 0.000000 23 O 2.925676 4.446540 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1097334 0.5660190 0.4881799 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.5418041126 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.934345470642E-01 A.U. after 11 cycles Convg = 0.3247D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.93D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.20D-04 Max=8.65D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.47D-05 Max=1.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.91D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.64D-07 Max=8.75D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241406 -0.000000177 0.000095652 2 6 -0.000236451 -0.000000084 0.000092297 3 6 -0.000245489 0.000000180 0.000098638 4 6 -0.000255639 0.000000002 0.000105538 5 6 -0.000253478 0.000000042 0.000103980 6 6 -0.000243786 -0.000000211 0.000097386 7 1 -0.000020102 0.000000358 0.000007848 8 1 -0.000019694 -0.000000193 0.000006898 9 1 -0.000020447 -0.000000022 0.000008169 10 1 -0.000022139 0.000000017 0.000009252 11 1 -0.000021622 0.000000017 0.000008941 12 1 -0.000020055 0.000000004 0.000007884 13 1 -0.000020356 -0.000000372 0.000008279 14 1 -0.000018659 0.000000214 0.000007897 15 6 0.000292635 0.000001551 -0.000137877 16 6 0.000292407 -0.000001388 -0.000137772 17 6 0.000192832 0.000001353 -0.000077142 18 8 0.000173536 0.000000001 -0.000051981 19 6 0.000193136 -0.000001312 -0.000077245 20 1 0.000031072 -0.000001619 -0.000012812 21 1 0.000031024 0.000001620 -0.000012809 22 8 0.000216648 -0.000001988 -0.000075592 23 8 0.000216033 0.000002006 -0.000075429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292635 RMS 0.000111759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.78850 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834032 0.760870 -0.359855 2 6 0 -2.832844 -0.760859 -0.360944 3 6 0 -2.070310 -1.409237 0.731893 4 6 0 -1.413525 -0.724473 1.681100 5 6 0 -1.412995 0.723803 1.680977 6 6 0 -2.069893 1.408883 0.732076 7 1 0 -2.425023 1.129684 -1.341276 8 1 0 -3.895684 -1.127603 -0.308605 9 1 0 -2.079704 -2.510477 0.722669 10 1 0 -0.858335 -1.231753 2.484672 11 1 0 -0.856907 1.230814 2.484099 12 1 0 -2.078554 2.510128 0.722713 13 1 0 -3.897297 1.125945 -0.304217 14 1 0 -2.420696 -1.127702 -1.341812 15 6 0 0.984088 0.674410 -1.647385 16 6 0 0.984131 -0.674289 -1.647326 17 6 0 1.782958 -1.136209 -0.468181 18 8 0 2.257119 0.000184 0.217098 19 6 0 1.782855 1.136485 -0.468261 20 1 0 0.513729 1.380605 -2.331959 21 1 0 0.513796 -1.380572 -2.331826 22 8 0 2.085353 2.223441 -0.012696 23 8 0 2.085590 -2.223104 -0.012560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521730 0.000000 3 C 2.546478 1.481940 0.000000 4 C 2.896477 2.487114 1.342111 0.000000 5 C 2.487110 2.896487 2.425424 1.448275 0.000000 6 C 1.481939 2.546482 2.818121 2.425422 1.342112 7 H 1.125388 2.168299 3.296965 3.687246 3.212936 8 H 2.167040 1.125553 2.119893 3.206642 3.681017 9 H 3.527405 2.191484 1.101319 2.133588 3.438520 10 H 3.995656 3.495420 2.138368 1.100590 2.185812 11 H 3.495418 3.995668 3.392999 2.185813 1.100591 12 H 2.191485 3.527411 3.919385 3.438519 2.133588 13 H 1.125570 2.167097 3.292196 3.678947 3.205382 14 H 2.168361 1.125407 2.121859 3.211694 3.685211 15 C 4.030292 4.275968 4.396806 4.334078 4.102005 16 C 4.277339 4.028842 3.940868 4.102401 4.333414 17 C 4.992719 4.632280 4.045046 3.873815 4.276990 18 O 5.179897 5.178904 4.580189 4.017718 4.017002 19 C 4.633409 4.991603 4.771577 4.277822 3.873369 20 H 3.934561 4.435123 4.883407 4.924460 4.499701 21 H 4.436484 3.932991 4.008092 4.499845 4.923769 22 O 5.143926 5.763331 5.569586 4.878656 4.166039 23 O 5.764321 5.143008 4.299779 4.166316 4.877748 6 7 8 9 10 6 C 0.000000 7 H 2.121994 0.000000 8 H 3.293978 2.885238 0.000000 9 H 3.919384 4.198796 2.504726 0.000000 10 H 3.392997 4.761174 4.127801 2.496304 0.000000 11 H 2.138371 4.135543 4.753472 4.312207 2.462568 12 H 1.101319 2.507134 4.195077 5.020606 4.312205 13 H 2.119755 1.800859 2.253553 4.193055 4.750993 14 H 3.295199 2.257390 1.800863 2.508072 4.134462 15 C 3.940570 3.452973 5.371384 5.014727 4.909367 16 C 4.396388 3.869150 5.080380 4.286671 4.558383 17 C 4.771014 4.858361 5.680891 4.269297 3.962941 18 O 4.579593 5.062288 6.277361 5.036573 4.045444 19 C 4.044586 4.297492 6.115340 5.444080 4.615652 20 H 4.008019 3.111379 5.461501 5.585443 5.648620 21 H 4.883033 3.989892 4.858079 4.163277 5.010344 22 O 4.299332 4.827517 6.862205 6.348105 5.180783 23 O 5.569009 5.775146 6.087973 4.239437 3.985679 11 12 13 14 15 11 H 0.000000 12 H 2.496307 0.000000 13 H 4.126703 2.505668 0.000000 14 H 4.758742 4.196800 2.887192 0.000000 15 C 4.557194 4.285675 5.082903 3.864393 0.000000 16 C 4.907903 5.013745 5.373372 3.448444 1.348699 17 C 4.613854 5.442912 6.116332 4.293484 2.303705 18 O 4.043625 5.035229 6.278212 5.058090 2.356159 19 C 3.961524 4.267997 5.682529 4.853810 1.497289 20 H 5.009541 4.162545 4.861454 3.985329 1.090225 21 H 5.647238 5.584625 5.463659 3.107300 2.216435 22 O 3.984493 4.238058 6.089464 5.770717 2.506888 23 O 5.178913 6.346985 6.862662 4.824254 3.504504 16 17 18 19 20 16 C 0.000000 17 C 1.497290 0.000000 18 O 2.356160 1.409193 0.000000 19 C 2.303704 2.272694 1.409192 0.000000 20 H 2.216436 3.379195 3.382700 2.267960 0.000000 21 H 1.090225 2.267963 3.382702 3.379195 2.761176 22 O 3.504503 3.403844 2.241691 1.216765 2.925638 23 O 2.506890 1.216765 2.241690 3.403843 4.564764 21 22 23 21 H 0.000000 22 O 4.564763 0.000000 23 O 2.925644 4.446544 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1090244 0.5615334 0.4849757 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.0553570450 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.935031202280E-01 A.U. after 11 cycles Convg = 0.3211D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.47D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.96D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=8.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.65D-07 Max=8.82D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238243 -0.000000166 0.000093968 2 6 -0.000232185 -0.000000029 0.000089844 3 6 -0.000232315 0.000000041 0.000089975 4 6 -0.000233469 0.000000108 0.000090915 5 6 -0.000230809 -0.000000040 0.000088991 6 6 -0.000230262 -0.000000082 0.000088372 7 1 -0.000020624 0.000000398 0.000007405 8 1 -0.000019357 -0.000000284 0.000007342 9 1 -0.000019410 -0.000000033 0.000007495 10 1 -0.000019665 -0.000000007 0.000007695 11 1 -0.000019053 0.000000028 0.000007278 12 1 -0.000018930 0.000000009 0.000007136 13 1 -0.000020029 -0.000000443 0.000009032 14 1 -0.000018809 0.000000268 0.000007336 15 6 0.000276012 0.000001516 -0.000126622 16 6 0.000275745 -0.000001340 -0.000126496 17 6 0.000182818 0.000001261 -0.000070672 18 8 0.000166024 -0.000000001 -0.000047623 19 6 0.000183171 -0.000001223 -0.000070790 20 1 0.000029234 -0.000001576 -0.000011648 21 1 0.000029181 0.000001575 -0.000011647 22 8 0.000205852 -0.000002007 -0.000068747 23 8 0.000205127 0.000002026 -0.000068540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276012 RMS 0.000105286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 16.04734 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844821 0.760863 -0.355602 2 6 0 -2.843328 -0.760861 -0.356902 3 6 0 -2.080641 -1.409230 0.735827 4 6 0 -1.423722 -0.724468 1.684936 5 6 0 -1.423056 0.723801 1.684716 6 6 0 -2.080119 1.408873 0.735928 7 1 0 -2.436668 1.129908 -1.337267 8 1 0 -3.906109 -1.127790 -0.304542 9 1 0 -2.090009 -2.510465 0.726579 10 1 0 -0.868447 -1.231745 2.488441 11 1 0 -0.866653 1.230815 2.487608 12 1 0 -2.088568 2.510114 0.726405 13 1 0 -3.908135 1.125697 -0.299131 14 1 0 -2.431230 -1.127519 -1.337839 15 6 0 0.996224 0.674412 -1.653084 16 6 0 0.996253 -0.674283 -1.653018 17 6 0 1.791138 -1.136208 -0.471212 18 8 0 2.262840 0.000184 0.215759 19 6 0 1.791051 1.136485 -0.471298 20 1 0 0.528386 1.380629 -2.339360 21 1 0 0.528421 -1.380584 -2.339213 22 8 0 2.092265 2.223442 -0.014897 23 8 0 2.092476 -2.223105 -0.014753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521725 0.000000 3 C 2.546467 1.481935 0.000000 4 C 2.896468 2.487109 1.342107 0.000000 5 C 2.487104 2.896480 2.425414 1.448270 0.000000 6 C 1.481933 2.546471 2.818104 2.425411 1.342108 7 H 1.125366 2.168293 3.297226 3.687612 3.213209 8 H 2.167013 1.125558 2.119884 3.206702 3.681180 9 H 3.527385 2.191469 1.101314 2.133583 3.438508 10 H 3.995639 3.495406 2.138357 1.100582 2.185802 11 H 3.495404 3.995654 3.392984 2.185804 1.100583 12 H 2.191470 3.527392 3.919364 3.438506 2.133583 13 H 1.125580 2.167084 3.291919 3.678578 3.205118 14 H 2.168371 1.125389 2.121877 3.211650 3.685056 15 C 4.055189 4.299099 4.417641 4.353778 4.122652 16 C 4.300789 4.053368 3.964090 4.123195 4.352949 17 C 5.010425 4.651045 4.064745 3.892792 4.294031 18 O 5.195507 5.194235 4.595949 4.034147 4.033273 19 C 4.652504 5.009040 4.788300 4.295027 3.892196 20 H 3.962061 4.459212 4.903785 4.943392 4.520259 21 H 4.460860 3.960089 4.032852 4.520523 4.942541 22 O 5.160430 5.777812 5.583282 4.893033 4.182714 23 O 5.779026 5.159204 4.317484 4.183122 4.891975 6 7 8 9 10 6 C 0.000000 7 H 2.122048 0.000000 8 H 3.294158 2.884957 0.000000 9 H 3.919362 4.199042 2.504640 0.000000 10 H 3.392981 4.761593 4.127827 2.496297 0.000000 11 H 2.138360 4.135794 4.753673 4.312192 2.462561 12 H 1.101314 2.506967 4.195313 5.020580 4.312190 13 H 2.119712 1.800822 2.253494 4.192772 4.750557 14 H 3.295008 2.257434 1.800825 2.508145 4.134438 15 C 3.963672 3.477350 5.394382 5.032998 4.925714 16 C 4.417089 3.890983 5.104626 4.308023 4.575976 17 C 4.787615 4.874390 5.699690 4.287959 3.980209 18 O 4.595245 5.076765 6.292771 5.050900 4.060504 19 C 4.064179 4.315502 6.132893 5.458735 4.630497 20 H 4.032678 3.139840 5.486109 5.603266 5.664213 21 H 4.903269 4.012259 4.885575 4.187110 5.027886 22 O 4.316949 4.843110 6.877146 6.360117 5.193346 23 O 5.582592 5.788340 6.104647 4.257386 4.001980 11 12 13 14 15 11 H 0.000000 12 H 2.496301 0.000000 13 H 4.126448 2.505825 0.000000 14 H 4.758538 4.196534 2.887412 0.000000 15 C 4.574409 4.306705 5.107796 3.885070 0.000000 16 C 4.923881 5.031716 5.396848 3.471657 1.348695 17 C 4.628311 5.457295 6.134129 4.310395 2.303704 18 O 4.058260 5.049283 6.293872 5.071457 2.356157 19 C 3.978368 4.286349 5.701796 4.868703 1.497291 20 H 5.026748 4.186060 4.889810 4.006641 1.090225 21 H 5.662494 5.602158 5.488753 3.134697 2.216443 22 O 4.000380 4.255711 6.106606 5.782830 2.506882 23 O 5.191129 6.358758 6.877694 4.838882 3.504497 16 17 18 19 20 16 C 0.000000 17 C 1.497292 0.000000 18 O 2.356158 1.409191 0.000000 19 C 2.303704 2.272693 1.409189 0.000000 20 H 2.216445 3.379200 3.382691 2.267948 0.000000 21 H 1.090225 2.267951 3.382693 3.379198 2.761213 22 O 3.504496 3.403843 2.241690 1.216760 2.925608 23 O 2.506884 1.216760 2.241690 3.403841 4.564764 21 22 23 21 H 0.000000 22 O 4.564762 0.000000 23 O 2.925615 4.446547 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1084121 0.5570905 0.4817744 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.5730560445 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.935677663347E-01 A.U. after 11 cycles Convg = 0.3064D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.00D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.18D-04 Max=8.73D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.09D-06 Max=4.95D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.67D-07 Max=8.88D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.12D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235088 -0.000000063 0.000092489 2 6 -0.000227627 -0.000000008 0.000087378 3 6 -0.000219960 0.000000032 0.000082096 4 6 -0.000213022 0.000000121 0.000077446 5 6 -0.000209719 -0.000000018 0.000075053 6 6 -0.000217461 -0.000000096 0.000080004 7 1 -0.000021177 0.000000421 0.000007138 8 1 -0.000018931 -0.000000379 0.000007671 9 1 -0.000018449 -0.000000035 0.000006888 10 1 -0.000017436 -0.000000010 0.000006222 11 1 -0.000016713 0.000000004 0.000005655 12 1 -0.000017857 0.000000001 0.000006431 13 1 -0.000019565 -0.000000567 0.000009756 14 1 -0.000018870 0.000000352 0.000006871 15 6 0.000260480 0.000001482 -0.000116270 16 6 0.000260173 -0.000001291 -0.000116123 17 6 0.000173343 0.000001176 -0.000064673 18 8 0.000158754 0.000000000 -0.000043491 19 6 0.000173764 -0.000001140 -0.000064818 20 1 0.000027519 -0.000001532 -0.000010583 21 1 0.000027459 0.000001529 -0.000010583 22 8 0.000195617 -0.000002022 -0.000062405 23 8 0.000194764 0.000002042 -0.000062151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260480 RMS 0.000099291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 16.30617 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.856098 0.760854 -0.351165 2 6 0 -2.854204 -0.760864 -0.352742 3 6 0 -2.091007 -1.409223 0.739629 4 6 0 -1.433575 -0.724463 1.688379 5 6 0 -1.432730 0.723801 1.688029 6 6 0 -2.090345 1.408863 0.739622 7 1 0 -2.449294 1.130193 -1.333255 8 1 0 -3.916887 -1.128046 -0.300084 9 1 0 -2.100394 -2.510454 0.730390 10 1 0 -0.877938 -1.231736 2.491626 11 1 0 -0.875661 1.230816 2.490448 12 1 0 -2.098566 2.510100 0.729928 13 1 0 -3.919454 1.125384 -0.293326 14 1 0 -2.442397 -1.127268 -1.333878 15 6 0 1.008354 0.674415 -1.658636 16 6 0 1.008367 -0.674277 -1.658563 17 6 0 1.799355 -1.136207 -0.474145 18 8 0 2.268637 0.000183 0.214481 19 6 0 1.799290 1.136486 -0.474239 20 1 0 0.543001 1.380653 -2.346580 21 1 0 0.542998 -1.380594 -2.346415 22 8 0 2.099226 2.223442 -0.017009 23 8 0 2.099404 -2.223105 -0.016855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521721 0.000000 3 C 2.546455 1.481929 0.000000 4 C 2.896459 2.487104 1.342103 0.000000 5 C 2.487099 2.896475 2.425404 1.448264 0.000000 6 C 1.481928 2.546460 2.818087 2.425400 1.342104 7 H 1.125345 2.168284 3.297552 3.688049 3.213520 8 H 2.166986 1.125562 2.119883 3.206822 3.681436 9 H 3.527366 2.191454 1.101309 2.133578 3.438496 10 H 3.995622 3.495394 2.138348 1.100575 2.185792 11 H 3.495391 3.995642 3.392970 2.185795 1.100576 12 H 2.191456 3.527375 3.919343 3.438494 2.133579 13 H 1.125590 2.167076 3.291572 3.678135 3.204814 14 H 2.168382 1.125373 2.121887 3.211543 3.684807 15 C 4.080557 4.322585 4.438385 4.372915 4.142644 16 C 4.324695 4.078250 3.987179 4.143383 4.371871 17 C 5.028639 4.670250 4.084447 3.911251 4.310569 18 O 5.211668 5.210032 4.611801 4.050168 4.049085 19 C 4.672139 5.026899 4.805052 4.311782 3.910456 20 H 3.989951 4.483580 4.924033 4.961780 4.540158 21 H 4.485609 3.987453 4.057398 4.540586 4.960718 22 O 5.177458 5.792692 5.597037 4.907054 4.198904 23 O 5.794202 5.175829 4.335230 4.199487 4.905798 6 7 8 9 10 6 C 0.000000 7 H 2.122103 0.000000 8 H 3.294413 2.884599 0.000000 9 H 3.919341 4.199366 2.504512 0.000000 10 H 3.392965 4.762098 4.127907 2.496291 0.000000 11 H 2.138352 4.136079 4.753984 4.312178 2.462554 12 H 1.101310 2.506766 4.195632 5.020555 4.312175 13 H 2.119665 1.800790 2.253442 4.192409 4.750031 14 H 3.294739 2.257471 1.800792 2.508261 4.134359 15 C 3.986602 3.502704 5.417798 5.051253 4.941273 16 C 4.437655 3.913739 5.129279 4.329324 4.592709 17 C 4.804205 4.891386 5.718898 4.306682 3.996601 18 O 4.610952 5.092276 6.308597 5.065362 4.074794 19 C 4.083737 4.334560 6.150863 5.473467 4.644607 20 H 4.057087 3.169131 5.511109 5.621032 5.679074 21 H 4.923332 4.035388 4.913434 4.210801 5.044587 22 O 4.334575 4.859705 6.892476 6.372221 5.205287 23 O 5.596200 5.802428 6.121694 4.275424 4.017443 11 12 13 14 15 11 H 0.000000 12 H 2.496296 0.000000 13 H 4.126159 2.506017 0.000000 14 H 4.758224 4.196184 2.887713 0.000000 15 C 4.590642 4.327578 5.133297 3.906304 0.000000 16 C 4.938951 5.049572 5.420892 3.495482 1.348691 17 C 4.641909 5.471666 6.152419 4.328012 2.303704 18 O 4.071989 5.063381 6.310025 5.085509 2.356155 19 C 3.994199 4.304661 5.721615 4.884206 1.497293 20 H 5.043004 4.209326 4.918792 4.028379 1.090226 21 H 5.676910 5.619542 5.514398 3.162593 2.216452 22 O 4.015296 4.273353 6.124263 5.795494 2.506876 23 O 5.202610 6.370547 6.893146 4.854211 3.504491 16 17 18 19 20 16 C 0.000000 17 C 1.497294 0.000000 18 O 2.356156 1.409189 0.000000 19 C 2.303703 2.272693 1.409186 0.000000 20 H 2.216454 3.379204 3.382683 2.267937 0.000000 21 H 1.090226 2.267940 3.382686 3.379202 2.761247 22 O 3.504490 3.403842 2.241689 1.216756 2.925582 23 O 2.506878 1.216755 2.241688 3.403839 4.564765 21 22 23 21 H 0.000000 22 O 4.564763 0.000000 23 O 2.925590 4.446547 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1078966 0.5526943 0.4785799 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.0953560524 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.936287847974E-01 A.U. after 11 cycles Convg = 0.3221D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.49D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.03D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.17D-04 Max=8.78D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.10D-06 Max=4.96D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.68D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.15D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231928 0.000000151 0.000091222 2 6 -0.000222656 -0.000000007 0.000084827 3 6 -0.000208370 0.000000160 0.000074981 4 6 -0.000194284 0.000000051 0.000065103 5 6 -0.000190149 0.000000101 0.000062099 6 6 -0.000205301 -0.000000265 0.000072205 7 1 -0.000021783 0.000000424 0.000007077 8 1 -0.000018411 -0.000000486 0.000007869 9 1 -0.000017564 -0.000000025 0.000006346 10 1 -0.000015460 0.000000006 0.000004836 11 1 -0.000014602 -0.000000058 0.000004052 12 1 -0.000016828 -0.000000021 0.000005760 13 1 -0.000018924 -0.000000759 0.000010463 14 1 -0.000018816 0.000000468 0.000006491 15 6 0.000245900 0.000001448 -0.000106723 16 6 0.000245546 -0.000001239 -0.000106549 17 6 0.000164386 0.000001098 -0.000059115 18 8 0.000151759 0.000000000 -0.000039620 19 6 0.000164873 -0.000001058 -0.000059291 20 1 0.000025908 -0.000001488 -0.000009607 21 1 0.000025843 0.000001481 -0.000009610 22 8 0.000185935 -0.000002031 -0.000056561 23 8 0.000184927 0.000002050 -0.000056253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245900 RMS 0.000093733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 16.56500 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.867871 0.760845 -0.346532 2 6 0 -2.865448 -0.760869 -0.348478 3 6 0 -2.101405 -1.409217 0.743301 4 6 0 -1.443079 -0.724457 1.691427 5 6 0 -1.441995 0.723801 1.690904 6 6 0 -2.100554 1.408854 0.743150 7 1 0 -2.462956 1.130560 -1.329238 8 1 0 -3.927988 -1.128396 -0.295291 9 1 0 -2.110868 -2.510443 0.734114 10 1 0 -0.886814 -1.231725 2.494233 11 1 0 -0.883894 1.230819 2.492595 12 1 0 -2.108521 2.510086 0.733265 13 1 0 -3.931264 1.124983 -0.286745 14 1 0 -2.454127 -1.126925 -1.329933 15 6 0 1.020467 0.674419 -1.664037 16 6 0 1.020460 -0.674270 -1.663956 17 6 0 1.807602 -1.136206 -0.476978 18 8 0 2.274503 0.000183 0.213264 19 6 0 1.807563 1.136488 -0.477081 20 1 0 0.557561 1.380677 -2.353611 21 1 0 0.557512 -1.380602 -2.353425 22 8 0 2.106230 2.223442 -0.019029 23 8 0 2.106367 -2.223104 -0.018861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521716 0.000000 3 C 2.546443 1.481924 0.000000 4 C 2.896451 2.487101 1.342100 0.000000 5 C 2.487094 2.896471 2.425395 1.448259 0.000000 6 C 1.481923 2.546450 2.818071 2.425390 1.342101 7 H 1.125325 2.168269 3.297970 3.688584 3.213887 8 H 2.166957 1.125565 2.119891 3.207021 3.681816 9 H 3.527346 2.191440 1.101305 2.133574 3.438485 10 H 3.995605 3.495383 2.138340 1.100568 2.185783 11 H 3.495380 3.995632 3.392956 2.185786 1.100569 12 H 2.191443 3.527358 3.919323 3.438482 2.133575 13 H 1.125600 2.167074 3.291132 3.677588 3.204450 14 H 2.168394 1.125359 2.121886 3.211357 3.684434 15 C 4.106393 4.346387 4.459025 4.391475 4.161946 16 C 4.349054 4.103444 4.010121 4.162948 4.390144 17 C 5.047362 4.689860 4.104139 3.929179 4.326571 18 O 5.228382 5.226265 4.627734 4.065770 4.064407 19 C 4.692316 5.045149 4.821823 4.328073 3.928116 20 H 4.018226 4.508188 4.944135 4.979606 4.559365 21 H 4.510727 4.015038 4.081712 4.560013 4.978266 22 O 5.195010 5.807946 5.610843 4.920708 4.214582 23 O 5.809850 5.192853 4.353005 4.215400 4.919189 6 7 8 9 10 6 C 0.000000 7 H 2.122162 0.000000 8 H 3.294770 2.884136 0.000000 9 H 3.919321 4.199796 2.504328 0.000000 10 H 3.392951 4.762724 4.128058 2.496287 0.000000 11 H 2.138345 4.136411 4.754441 4.312165 2.462546 12 H 1.101306 2.506519 4.196063 5.020530 4.312160 13 H 2.119614 1.800764 2.253397 4.191935 4.749377 14 H 3.294367 2.257502 1.800763 2.508433 4.134210 15 C 4.009329 3.529078 5.441582 5.069490 4.956038 16 C 4.458059 3.937465 5.154280 4.350572 4.608577 17 C 4.820759 4.909403 5.738472 4.325468 4.012118 18 O 4.626690 5.108873 6.324809 5.079961 4.088317 19 C 4.103234 4.354714 6.169221 5.488278 4.657983 20 H 4.081213 3.199285 5.536449 5.638738 5.693193 21 H 4.943192 4.059324 4.941581 4.234346 5.060437 22 O 4.352184 4.877346 6.908178 6.384420 5.216606 23 O 5.609810 5.817462 6.139075 4.293553 4.032072 11 12 13 14 15 11 H 0.000000 12 H 2.496293 0.000000 13 H 4.125821 2.506257 0.000000 14 H 4.757763 4.195722 2.888124 0.000000 15 C 4.605841 4.348253 5.159417 3.928011 0.000000 16 C 4.953064 5.067278 5.445510 3.519833 1.348688 17 C 4.654602 5.485996 6.171202 4.346258 2.303704 18 O 4.084763 5.077491 6.326668 5.100174 2.356154 19 C 4.008967 4.322895 5.741993 4.900245 1.497295 20 H 5.058257 4.232300 4.948420 4.050463 1.090226 21 H 5.690438 5.636740 5.540598 3.190902 2.216459 22 O 4.029194 4.290948 6.142444 5.808639 2.506872 23 O 5.213315 6.382324 6.909011 4.870177 3.504486 16 17 18 19 20 16 C 0.000000 17 C 1.497296 0.000000 18 O 2.356154 1.409187 0.000000 19 C 2.303702 2.272694 1.409184 0.000000 20 H 2.216462 3.379208 3.382676 2.267927 0.000000 21 H 1.090227 2.267931 3.382679 3.379206 2.761278 22 O 3.504485 3.403840 2.241687 1.216751 2.925560 23 O 2.506875 1.216750 2.241686 3.403838 4.564767 21 22 23 21 H 0.000000 22 O 4.564764 0.000000 23 O 2.925569 4.446547 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1074774 0.5483489 0.4753964 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.6227095675 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.936864471814E-01 A.U. after 11 cycles Convg = 0.3639D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.06D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.16D-04 Max=8.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.50D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.10D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.69D-07 Max=8.97D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.14D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228771 0.000000500 0.000090181 2 6 -0.000217153 -0.000000002 0.000082105 3 6 -0.000197507 0.000000426 0.000068626 4 6 -0.000177246 -0.000000111 0.000053857 5 6 -0.000172009 0.000000326 0.000050040 6 6 -0.000193722 -0.000000596 0.000064906 7 1 -0.000022478 0.000000397 0.000007270 8 1 -0.000017800 -0.000000617 0.000007911 9 1 -0.000016756 -0.000000004 0.000005876 10 1 -0.000013733 0.000000040 0.000003542 11 1 -0.000012719 -0.000000167 0.000002449 12 1 -0.000015832 -0.000000059 0.000005111 13 1 -0.000018060 -0.000001043 0.000011167 14 1 -0.000018619 0.000000625 0.000006178 15 6 0.000232138 0.000001412 -0.000097888 16 6 0.000231733 -0.000001182 -0.000097688 17 6 0.000155897 0.000001020 -0.000053975 18 8 0.000145071 0.000000002 -0.000036023 19 6 0.000156465 -0.000000981 -0.000054183 20 1 0.000024386 -0.000001440 -0.000008711 21 1 0.000024315 0.000001429 -0.000008717 22 8 0.000176795 -0.000002029 -0.000051204 23 8 0.000175608 0.000002053 -0.000050829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232138 RMS 0.000088573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 16.82383 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880147 0.760833 -0.341690 2 6 0 -2.877021 -0.760874 -0.344132 3 6 0 -2.111835 -1.409211 0.746847 4 6 0 -1.452238 -0.724451 1.694085 5 6 0 -1.450832 0.723802 1.693329 6 6 0 -2.110727 1.408844 0.746500 7 1 0 -2.477725 1.131041 -1.325212 8 1 0 -3.939364 -1.128871 -0.290253 9 1 0 -2.121446 -2.510433 0.737765 10 1 0 -0.895100 -1.231712 2.496280 11 1 0 -0.891317 1.230822 2.494025 12 1 0 -2.118398 2.510073 0.736396 13 1 0 -3.943579 1.124459 -0.279314 14 1 0 -2.466317 -1.126457 -1.326008 15 6 0 1.032548 0.674423 -1.669281 16 6 0 1.032516 -0.674262 -1.669188 17 6 0 1.815869 -1.136205 -0.479706 18 8 0 2.280432 0.000182 0.212111 19 6 0 1.815862 1.136490 -0.479823 20 1 0 0.572046 1.380700 -2.360445 21 1 0 0.571939 -1.380606 -2.360233 22 8 0 2.113273 2.223441 -0.020957 23 8 0 2.113358 -2.223103 -0.020771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521712 0.000000 3 C 2.546431 1.481920 0.000000 4 C 2.896441 2.487098 1.342097 0.000000 5 C 2.487090 2.896467 2.425387 1.448254 0.000000 6 C 1.481919 2.546440 2.818055 2.425380 1.342098 7 H 1.125306 2.168248 3.298513 3.689258 3.214333 8 H 2.166926 1.125566 2.119913 3.207327 3.682362 9 H 3.527327 2.191427 1.101301 2.133570 3.438474 10 H 3.995589 3.495374 2.138333 1.100561 2.185774 11 H 3.495370 3.995623 3.392944 2.185779 1.100563 12 H 2.191431 3.527341 3.919303 3.438470 2.133571 13 H 1.125612 2.167078 3.290559 3.676894 3.204003 14 H 2.168410 1.125349 2.121871 3.211062 3.683892 15 C 4.132693 4.370449 4.479549 4.409449 4.180521 16 C 4.373863 4.128892 4.032905 4.181881 4.407734 17 C 5.066593 4.709827 4.123812 3.946572 4.342009 18 O 5.245652 5.242894 4.643743 4.080952 4.079211 19 C 4.713035 5.063748 4.838607 4.343898 3.945147 20 H 4.046880 4.532981 4.964079 4.996858 4.577841 21 H 4.536208 4.042779 4.105778 4.578792 4.995148 22 O 5.213093 5.823539 5.624698 4.933995 4.229720 23 O 5.825973 5.210236 4.370802 4.230859 4.932123 6 7 8 9 10 6 C 0.000000 7 H 2.122228 0.000000 8 H 3.295264 2.883528 0.000000 9 H 3.919301 4.200374 2.504069 0.000000 10 H 3.392936 4.763519 4.128303 2.496283 0.000000 11 H 2.138340 4.136812 4.755097 4.312152 2.462538 12 H 1.101302 2.506206 4.196646 5.020507 4.312147 13 H 2.119556 1.800743 2.253360 4.191307 4.748546 14 H 3.293855 2.257527 1.800740 2.508682 4.133967 15 C 4.031817 3.556529 5.465665 5.087717 4.970018 16 C 4.478264 3.962225 5.179548 4.371776 4.623590 17 C 4.837252 4.928512 5.758355 4.344329 4.026782 18 O 4.642433 5.126623 6.341372 5.094707 4.101097 19 C 4.122638 4.376025 6.187925 5.503177 4.670641 20 H 4.105017 3.230346 5.562055 5.656387 5.706574 21 H 4.962814 4.084127 4.969914 4.257749 5.075441 22 O 4.369752 4.896088 6.924228 6.396723 5.227320 23 O 5.623401 5.833514 6.156736 4.311786 4.045889 11 12 13 14 15 11 H 0.000000 12 H 2.496291 0.000000 13 H 4.125412 2.506567 0.000000 14 H 4.757104 4.195104 2.888684 0.000000 15 C 4.619952 4.368678 5.186172 3.950071 0.000000 16 C 4.966167 5.084789 5.470710 3.544585 1.348685 17 C 4.666342 5.500245 6.190476 4.365024 2.303704 18 O 4.096535 5.091575 6.343802 5.115345 2.356152 19 C 4.022621 4.341004 5.762943 4.916707 1.497297 20 H 5.072452 4.254925 4.978718 4.072780 1.090227 21 H 5.703025 5.653708 5.567359 3.219505 2.216466 22 O 4.042028 4.308454 6.161166 5.822165 2.506869 23 O 5.223205 6.394061 6.925280 4.886685 3.504482 16 17 18 19 20 16 C 0.000000 17 C 1.497297 0.000000 18 O 2.356153 1.409186 0.000000 19 C 2.303702 2.272694 1.409182 0.000000 20 H 2.216469 3.379213 3.382670 2.267919 0.000000 21 H 1.090228 2.267923 3.382674 3.379210 2.761306 22 O 3.504481 3.403839 2.241684 1.216747 2.925542 23 O 2.506872 1.216746 2.241683 3.403836 4.564769 21 22 23 21 H 0.000000 22 O 4.564765 0.000000 23 O 2.925552 4.446544 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1071539 0.5440580 0.4722276 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.1555588380 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.937409982943E-01 A.U. after 11 cycles Convg = 0.3757D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.09D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.15D-04 Max=8.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.71D-07 Max=9.01D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225683 0.000001019 0.000089401 2 6 -0.000210990 0.000000051 0.000079097 3 6 -0.000187347 0.000000821 0.000063038 4 6 -0.000161895 -0.000000349 0.000043697 5 6 -0.000155204 0.000000655 0.000038795 6 6 -0.000182639 -0.000001090 0.000057986 7 1 -0.000023318 0.000000328 0.000007785 8 1 -0.000017107 -0.000000783 0.000007769 9 1 -0.000016027 0.000000031 0.000005482 10 1 -0.000012254 0.000000082 0.000002355 11 1 -0.000011060 -0.000000333 0.000000820 12 1 -0.000014862 -0.000000118 0.000004474 13 1 -0.000016901 -0.000001455 0.000011892 14 1 -0.000018241 0.000000831 0.000005908 15 6 0.000219082 0.000001371 -0.000089690 16 6 0.000218606 -0.000001119 -0.000089453 17 6 0.000147838 0.000000946 -0.000049215 18 8 0.000138717 0.000000006 -0.000032706 19 6 0.000148505 -0.000000906 -0.000049465 20 1 0.000022938 -0.000001387 -0.000007889 21 1 0.000022862 0.000001371 -0.000007898 22 8 0.000168186 -0.000002014 -0.000046319 23 8 0.000166794 0.000002042 -0.000045863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225683 RMS 0.000083773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 17.08265 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892943 0.760820 -0.336620 2 6 0 -2.888872 -0.760880 -0.339731 3 6 0 -2.122300 -1.409206 0.750275 4 6 0 -1.461064 -0.724444 1.696365 5 6 0 -1.459220 0.723805 1.695292 6 6 0 -2.120839 1.408834 0.749660 7 1 0 -2.493700 1.131683 -1.321169 8 1 0 -3.950952 -1.129518 -0.285097 9 1 0 -2.132157 -2.510423 0.741369 10 1 0 -0.902840 -1.231697 2.497802 11 1 0 -0.897889 1.230826 2.494707 12 1 0 -2.128153 2.510059 0.739290 13 1 0 -3.956421 1.123765 -0.270927 14 1 0 -2.478816 -1.125816 -1.322110 15 6 0 1.044579 0.674429 -1.674360 16 6 0 1.044516 -0.674254 -1.674254 17 6 0 1.824146 -1.136204 -0.482329 18 8 0 2.286422 0.000181 0.211021 19 6 0 1.824179 1.136492 -0.482461 20 1 0 0.586431 1.380723 -2.367071 21 1 0 0.586256 -1.380608 -2.366828 22 8 0 2.120350 2.223439 -0.022794 23 8 0 2.120371 -2.223101 -0.022585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521708 0.000000 3 C 2.546418 1.481916 0.000000 4 C 2.896431 2.487096 1.342094 0.000000 5 C 2.487086 2.896465 2.425379 1.448250 0.000000 6 C 1.481915 2.546430 2.818040 2.425371 1.342096 7 H 1.125287 2.168219 3.299233 3.690129 3.214895 8 H 2.166891 1.125564 2.119951 3.207775 3.683134 9 H 3.527306 2.191414 1.101297 2.133566 3.438465 10 H 3.995570 3.495366 2.138327 1.100555 2.185765 11 H 3.495362 3.995616 3.392933 2.185771 1.100558 12 H 2.191420 3.527325 3.919285 3.438460 2.133568 13 H 1.125625 2.167091 3.289803 3.675993 3.203435 14 H 2.168430 1.125341 2.121838 3.210624 3.683122 15 C 4.159458 4.394699 4.499946 4.426836 4.198333 16 C 4.399123 4.154515 4.055517 4.200181 4.424602 17 C 5.086340 4.730089 4.143463 3.963441 4.356852 18 O 5.263488 5.259868 4.659828 4.095727 4.093474 19 C 4.734304 5.082641 4.855401 4.359265 3.961519 20 H 4.075911 4.557884 4.983852 5.013529 4.595544 21 H 4.562048 4.070589 4.129580 4.596913 5.011322 22 O 5.231715 5.839427 5.638601 4.946923 4.244296 23 O 5.842578 5.227924 4.388621 4.245874 4.944576 6 7 8 9 10 6 C 0.000000 7 H 2.122303 0.000000 8 H 3.295947 2.882717 0.000000 9 H 3.919282 4.201156 2.503707 0.000000 10 H 3.392923 4.764550 4.128675 2.496281 0.000000 11 H 2.138336 4.137312 4.756021 4.312141 2.462530 12 H 1.101298 2.505801 4.197438 5.020484 4.312133 13 H 2.119487 1.800729 2.253335 4.190467 4.747465 14 H 3.293149 2.257548 1.800721 2.509034 4.133599 15 C 4.054022 3.585142 5.489955 5.105946 4.983242 16 C 4.498231 3.988113 5.204971 4.392949 4.637778 17 C 4.853651 4.948813 5.778469 4.363284 4.040638 18 O 4.658153 5.145626 6.358238 5.109622 4.113184 19 C 4.141915 4.398583 6.206923 5.518183 4.682619 20 H 4.128452 3.262382 5.587824 5.673988 5.719236 21 H 4.982153 4.109882 4.998290 4.281021 5.089618 22 O 4.387249 4.916011 6.940593 6.409151 5.237466 23 O 5.636948 5.850687 6.174609 4.330147 4.058946 11 12 13 14 15 11 H 0.000000 12 H 2.496292 0.000000 13 H 4.124902 2.506973 0.000000 14 H 4.756173 4.194273 2.889450 0.000000 15 C 4.632912 4.388789 5.213591 3.972314 0.000000 16 C 4.978202 5.102045 5.496505 3.569563 1.348683 17 C 4.677077 5.514368 6.210242 4.384156 2.303705 18 O 4.107255 5.105588 6.361431 5.130873 2.356151 19 C 4.035106 4.358932 5.784483 4.933438 1.497298 20 H 5.085524 4.277130 5.009726 4.095171 1.090229 21 H 5.714612 5.670386 5.594694 3.248233 2.216473 22 O 4.053746 4.325817 6.180453 5.835928 2.506868 23 O 5.232233 6.405717 6.941945 4.903603 3.504479 16 17 18 19 20 16 C 0.000000 17 C 1.497299 0.000000 18 O 2.356152 1.409185 0.000000 19 C 2.303702 2.272696 1.409181 0.000000 20 H 2.216477 3.379218 3.382666 2.267912 0.000000 21 H 1.090229 2.267916 3.382669 3.379214 2.761331 22 O 3.504477 3.403838 2.241680 1.216743 2.925527 23 O 2.506871 1.216742 2.241680 3.403834 4.564771 21 22 23 21 H 0.000000 22 O 4.564767 0.000000 23 O 2.925539 4.446541 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1069254 0.5398251 0.4690774 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.6943369647 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.937926588513E-01 A.U. after 11 cycles Convg = 0.3964D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.54D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.14D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.72D-07 Max=9.05D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.13D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.17D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222789 0.000001761 0.000088937 2 6 -0.000204027 0.000000212 0.000075647 3 6 -0.000177878 0.000001331 0.000058240 4 6 -0.000148233 -0.000000655 0.000034625 5 6 -0.000139595 0.000001088 0.000028264 6 6 -0.000172001 -0.000001758 0.000051311 7 1 -0.000024387 0.000000190 0.000008743 8 1 -0.000016338 -0.000000997 0.000007401 9 1 -0.000015385 0.000000081 0.000005174 10 1 -0.000011018 0.000000125 0.000001302 11 1 -0.000009616 -0.000000569 -0.000000873 12 1 -0.000013898 -0.000000204 0.000003829 13 1 -0.000015333 -0.000002053 0.000012669 14 1 -0.000017636 0.000001103 0.000005655 15 6 0.000206619 0.000001327 -0.000082054 16 6 0.000206073 -0.000001050 -0.000081776 17 6 0.000140176 0.000000871 -0.000044817 18 8 0.000132718 0.000000014 -0.000029670 19 6 0.000140961 -0.000000836 -0.000045112 20 1 0.000021550 -0.000001328 -0.000007133 21 1 0.000021471 0.000001306 -0.000007147 22 8 0.000160096 -0.000001981 -0.000041886 23 8 0.000158467 0.000002020 -0.000041329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222789 RMS 0.000079301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 17.34148 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906280 0.760804 -0.331294 2 6 0 -2.900930 -0.760886 -0.335319 3 6 0 -2.132809 -1.409202 0.753598 4 6 0 -1.469581 -0.724436 1.698286 5 6 0 -1.467138 0.723808 1.696778 6 6 0 -2.130861 1.408823 0.752614 7 1 0 -2.511026 1.132547 -1.317098 8 1 0 -3.962665 -1.130402 -0.280012 9 1 0 -2.143041 -2.510414 0.744962 10 1 0 -0.910107 -1.231679 2.498849 11 1 0 -0.903557 1.230831 2.494601 12 1 0 -2.137722 2.510045 0.741907 13 1 0 -3.969822 1.122832 -0.261437 14 1 0 -2.491415 -1.124936 -1.318249 15 6 0 1.056539 0.674437 -1.679267 16 6 0 1.056440 -0.674244 -1.679143 17 6 0 1.832425 -1.136203 -0.484844 18 8 0 2.292469 0.000180 0.209992 19 6 0 1.832506 1.136495 -0.484996 20 1 0 0.600690 1.380747 -2.373478 21 1 0 0.600431 -1.380606 -2.373196 22 8 0 2.127459 2.223437 -0.024543 23 8 0 2.127402 -2.223099 -0.024305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521705 0.000000 3 C 2.546403 1.481912 0.000000 4 C 2.896417 2.487094 1.342092 0.000000 5 C 2.487081 2.896462 2.425373 1.448246 0.000000 6 C 1.481912 2.546418 2.818026 2.425362 1.342095 7 H 1.125269 2.168180 3.300200 3.691278 3.215621 8 H 2.166850 1.125559 2.120012 3.208417 3.684216 9 H 3.527282 2.191403 1.101293 2.133564 3.438457 10 H 3.995548 3.495359 2.138321 1.100550 2.185756 11 H 3.495355 3.995609 3.392923 2.185765 1.100554 12 H 2.191412 3.527307 3.919267 3.438449 2.133566 13 H 1.125641 2.167115 3.288785 3.674795 3.202695 14 H 2.168457 1.125338 2.121782 3.209989 3.682035 15 C 4.186696 4.419039 4.520213 4.443646 4.215336 16 C 4.424839 4.180208 4.077953 4.217858 4.440701 17 C 5.106617 4.750565 4.163094 3.979806 4.371067 18 O 5.281906 5.277118 4.675998 4.110123 4.107166 19 C 4.756140 5.101752 4.872209 4.374193 3.977197 20 H 4.105324 4.582796 5.003442 5.029620 4.612424 21 H 4.588248 4.098356 4.153103 4.614377 5.026737 22 O 5.250897 5.855550 5.652562 4.959515 4.258281 23 O 5.859682 5.245847 4.406469 4.260469 4.956521 6 7 8 9 10 6 C 0.000000 7 H 2.122396 0.000000 8 H 3.296891 2.881622 0.000000 9 H 3.919263 4.202222 2.503205 0.000000 10 H 3.392909 4.765917 4.129218 2.496280 0.000000 11 H 2.138334 4.137955 4.757315 4.312131 2.462522 12 H 1.101295 2.505266 4.198522 5.020462 4.312120 13 H 2.119403 1.800722 2.253322 4.189325 4.746026 14 H 3.292174 2.257569 1.800706 2.509532 4.133059 15 C 4.075891 3.615045 5.514324 5.124204 4.995761 16 C 4.517908 4.015269 5.230397 4.414123 4.651199 17 C 4.869917 4.970457 5.798712 4.382375 4.053766 18 O 4.673817 5.166026 6.375345 5.124746 4.124662 19 C 4.161024 4.422520 6.226143 5.533328 4.693986 20 H 4.151458 3.295499 5.613615 5.691560 5.731217 21 H 5.001156 4.136719 5.026516 4.304185 5.103012 22 O 4.404640 4.937235 6.957235 6.421733 5.247108 23 O 5.650421 5.869130 6.192600 4.348679 4.071324 11 12 13 14 15 11 H 0.000000 12 H 2.496295 0.000000 13 H 4.124245 2.507518 0.000000 14 H 4.754867 4.193141 2.890502 0.000000 15 C 4.644645 4.408497 5.241718 3.994503 0.000000 16 C 4.989092 5.118969 5.522923 3.594529 1.348681 17 C 4.686741 5.528300 6.230507 4.403440 2.303706 18 O 4.116859 5.119468 6.379568 5.146548 2.356150 19 C 4.046349 4.376602 5.806650 4.950220 1.497300 20 H 5.097394 4.298818 5.041509 4.117410 1.090230 21 H 5.725123 5.686696 5.622628 3.276857 2.216478 22 O 4.064285 4.342967 6.200346 5.849725 2.506867 23 O 5.240347 6.417243 6.958996 4.920745 3.504477 16 17 18 19 20 16 C 0.000000 17 C 1.497300 0.000000 18 O 2.356151 1.409185 0.000000 19 C 2.303702 2.272698 1.409179 0.000000 20 H 2.216483 3.379223 3.382662 2.267906 0.000000 21 H 1.090230 2.267910 3.382666 3.379218 2.761353 22 O 3.504474 3.403836 2.241675 1.216740 2.925517 23 O 2.506870 1.216738 2.241676 3.403832 4.564775 21 22 23 21 H 0.000000 22 O 4.564769 0.000000 23 O 2.925530 4.446536 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1067912 0.5356538 0.4659495 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.2394909925 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.938416303370E-01 A.U. after 11 cycles Convg = 0.4171D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.14D-04 Max=8.96D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.52D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.12D-06 Max=4.99D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.73D-07 Max=9.09D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.12D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220316 0.000002795 0.000088868 2 6 -0.000196108 0.000000579 0.000071541 3 6 -0.000169132 0.000001928 0.000054279 4 6 -0.000136279 -0.000000983 0.000026670 5 6 -0.000125010 0.000001598 0.000018338 6 6 -0.000161748 -0.000002593 0.000044668 7 1 -0.000025822 -0.000000072 0.000010351 8 1 -0.000015479 -0.000001268 0.000006744 9 1 -0.000014837 0.000000159 0.000004966 10 1 -0.000010016 0.000000154 0.000000422 11 1 -0.000008384 -0.000000901 -0.000002684 12 1 -0.000012927 -0.000000328 0.000003150 13 1 -0.000013152 -0.000002931 0.000013536 14 1 -0.000016745 0.000001483 0.000005405 15 6 0.000194671 0.000001275 -0.000074921 16 6 0.000194041 -0.000000974 -0.000074597 17 6 0.000132891 0.000000802 -0.000040743 18 8 0.000127088 0.000000021 -0.000026909 19 6 0.000133800 -0.000000762 -0.000041099 20 1 0.000020214 -0.000001263 -0.000006439 21 1 0.000020132 0.000001232 -0.000006459 22 8 0.000152515 -0.000001929 -0.000037885 23 8 0.000150603 0.000001978 -0.000037204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220316 RMS 0.000075134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 17.60031 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.920197 0.760783 -0.325669 2 6 0 -2.913096 -0.760893 -0.330957 3 6 0 -2.143381 -1.409198 0.756836 4 6 0 -1.477826 -0.724426 1.699879 5 6 0 -1.474553 0.723811 1.697766 6 6 0 -2.140750 1.408813 0.755338 7 1 0 -2.529920 1.133728 -1.312981 8 1 0 -3.974381 -1.131616 -0.275265 9 1 0 -2.154164 -2.510404 0.748598 10 1 0 -0.917003 -1.231657 2.499499 11 1 0 -0.908249 1.230837 2.493654 12 1 0 -2.147018 2.510030 0.744187 13 1 0 -3.983832 1.121560 -0.250624 14 1 0 -2.503816 -1.123717 -1.314439 15 6 0 1.068403 0.674446 -1.683990 16 6 0 1.068259 -0.674234 -1.683845 17 6 0 1.840694 -1.136202 -0.487249 18 8 0 2.298573 0.000179 0.209020 19 6 0 1.840835 1.136499 -0.487426 20 1 0 0.614787 1.380771 -2.379650 21 1 0 0.614426 -1.380601 -2.379321 22 8 0 2.134599 2.223434 -0.026207 23 8 0 2.134446 -2.223095 -0.025931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521701 0.000000 3 C 2.546385 1.481909 0.000000 4 C 2.896398 2.487092 1.342090 0.000000 5 C 2.487075 2.896459 2.425368 1.448243 0.000000 6 C 1.481909 2.546405 2.818012 2.425352 1.342094 7 H 1.125250 2.168128 3.301518 3.692825 3.216586 8 H 2.166799 1.125550 2.120105 3.209328 3.685730 9 H 3.527253 2.191394 1.101290 2.133562 3.438450 10 H 3.995519 3.495352 2.138317 1.100544 2.185748 11 H 3.495349 3.995601 3.392915 2.185760 1.100551 12 H 2.191406 3.527286 3.919249 3.438440 2.133564 13 H 1.125661 2.167154 3.287396 3.673172 3.201704 14 H 2.168497 1.125339 2.121695 3.209081 3.680506 15 C 4.214430 4.443336 4.540348 4.459899 4.231470 16 C 4.451033 4.205830 4.100210 4.234932 4.455975 17 C 5.127449 4.771143 4.182717 3.995705 4.384609 18 O 5.300940 5.294554 4.692270 4.124185 4.120253 19 C 4.778572 5.120980 4.889042 4.388719 3.992139 20 H 4.135134 4.607583 5.022843 5.045140 4.628419 21 H 4.614821 4.125924 4.176337 4.631193 5.041332 22 O 5.270672 5.871823 5.666594 4.971807 4.271643 23 O 5.877311 5.263911 4.424359 4.274685 4.967923 6 7 8 9 10 6 C 0.000000 7 H 2.122514 0.000000 8 H 3.298200 2.880122 0.000000 9 H 3.919245 4.203688 2.502507 0.000000 10 H 3.392895 4.767761 4.129998 2.496280 0.000000 11 H 2.138335 4.138806 4.759124 4.312123 2.462516 12 H 1.101291 2.504548 4.200014 5.020440 4.312107 13 H 2.119298 1.800724 2.253331 4.187755 4.744075 14 H 3.290820 2.257596 1.800696 2.510235 4.132282 15 C 4.097351 3.646439 5.538595 5.142538 5.007659 16 C 4.537227 4.043904 5.255617 4.435348 4.663942 17 C 4.886002 4.993664 5.818939 4.401664 4.066284 18 O 4.689381 5.188040 6.392608 5.140140 4.135655 19 C 4.179909 4.448039 6.245486 5.548664 4.704844 20 H 4.173957 3.329864 5.639236 5.709139 5.742582 21 H 5.019752 4.164834 5.054325 4.327288 5.115696 22 O 4.421881 4.959938 6.974097 6.434519 5.256341 23 O 5.663783 5.889063 6.210577 4.367450 4.083147 11 12 13 14 15 11 H 0.000000 12 H 2.496300 0.000000 13 H 4.123374 2.508263 0.000000 14 H 4.753033 4.191582 2.891957 0.000000 15 C 4.655044 4.427680 5.270629 4.016305 0.000000 16 C 4.998736 5.135453 5.550011 3.619146 1.348679 17 C 4.695246 5.541957 6.251286 4.422575 2.303707 18 O 4.125260 5.133131 6.398232 5.162074 2.356150 19 C 4.056254 4.393908 5.829498 4.966741 1.497301 20 H 5.107955 4.319855 5.074173 4.139180 1.090232 21 H 5.734459 5.702533 5.651207 3.305057 2.216483 22 O 4.073557 4.359804 6.220907 5.863263 2.506868 23 O 5.247470 6.428568 6.976427 4.937850 3.504475 16 17 18 19 20 16 C 0.000000 17 C 1.497301 0.000000 18 O 2.356150 1.409186 0.000000 19 C 2.303702 2.272700 1.409178 0.000000 20 H 2.216489 3.379228 3.382659 2.267901 0.000000 21 H 1.090232 2.267906 3.382663 3.379221 2.761372 22 O 3.504472 3.403835 2.241670 1.216737 2.925509 23 O 2.506871 1.216734 2.241671 3.403829 4.564778 21 22 23 21 H 0.000000 22 O 4.564772 0.000000 23 O 2.925525 4.446529 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1067506 0.5315480 0.4628482 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.7915410702 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.938881032960E-01 A.U. after 11 cycles Convg = 0.4766D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.17D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.13D-04 Max=9.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.52D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.12D-06 Max=4.99D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.74D-07 Max=9.13D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.11D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218628 0.000004246 0.000089295 2 6 -0.000187048 0.000001302 0.000066432 3 6 -0.000161181 0.000002579 0.000051224 4 6 -0.000126083 -0.000001294 0.000019909 5 6 -0.000111234 0.000002174 0.000008866 6 6 -0.000151854 -0.000003608 0.000037764 7 1 -0.000027844 -0.000000567 0.000012982 8 1 -0.000014451 -0.000001584 0.000005709 9 1 -0.000014407 0.000000278 0.000004881 10 1 -0.000009248 0.000000154 -0.000000227 11 1 -0.000007366 -0.000001372 -0.000004692 12 1 -0.000011929 -0.000000516 0.000002402 13 1 -0.000009992 -0.000004258 0.000014543 14 1 -0.000015514 0.000002046 0.000005197 15 6 0.000183173 0.000001214 -0.000068249 16 6 0.000182444 -0.000000892 -0.000067865 17 6 0.000125944 0.000000728 -0.000036966 18 8 0.000121834 0.000000031 -0.000024413 19 6 0.000127013 -0.000000692 -0.000037405 20 1 0.000018919 -0.000001189 -0.000005804 21 1 0.000018838 0.000001150 -0.000005830 22 8 0.000145419 -0.000001853 -0.000034294 23 8 0.000143195 0.000001922 -0.000033460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218628 RMS 0.000071265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 17.85913 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.934751 0.760756 -0.319683 2 6 0 -2.925233 -0.760897 -0.326731 3 6 0 -2.154041 -1.409194 0.760016 4 6 0 -1.485851 -0.724415 1.701187 5 6 0 -1.481420 0.723816 1.698228 6 6 0 -2.150448 1.408801 0.757796 7 1 0 -2.550701 1.135356 -1.308787 8 1 0 -3.985927 -1.133292 -0.271244 9 1 0 -2.165622 -2.510393 0.752358 10 1 0 -0.923681 -1.231629 2.499864 11 1 0 -0.911854 1.230841 2.491781 12 1 0 -2.155914 2.510013 0.746043 13 1 0 -3.998524 1.119801 -0.238167 14 1 0 -2.515590 -1.122012 -1.310700 15 6 0 1.080139 0.674455 -1.688518 16 6 0 1.079939 -0.674222 -1.688346 17 6 0 1.848937 -1.136201 -0.489541 18 8 0 2.304729 0.000178 0.208101 19 6 0 1.849152 1.136502 -0.489750 20 1 0 0.628679 1.380794 -2.385568 21 1 0 0.628196 -1.380593 -2.385179 22 8 0 2.141765 2.223431 -0.027791 23 8 0 2.141494 -2.223091 -0.027466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521698 0.000000 3 C 2.546358 1.481906 0.000000 4 C 2.896370 2.487087 1.342089 0.000000 5 C 2.487067 2.896451 2.425364 1.448241 0.000000 6 C 1.481909 2.546385 2.817999 2.425343 1.342094 7 H 1.125231 2.168059 3.303335 3.694942 3.217897 8 H 2.166734 1.125535 2.120242 3.210615 3.687849 9 H 3.527214 2.191387 1.101286 2.133561 3.438445 10 H 3.995478 3.495345 2.138313 1.100538 2.185739 11 H 3.495343 3.995588 3.392908 2.185758 1.100548 12 H 2.191406 3.527257 3.919232 3.438431 2.133564 13 H 1.125687 2.167215 3.285469 3.670934 3.200351 14 H 2.168553 1.125347 2.121569 3.207789 3.678347 15 C 4.242700 4.467405 4.560355 4.475628 4.246654 16 C 4.477738 4.231183 4.122292 4.251439 4.470341 17 C 5.148880 4.791666 4.202351 4.011193 4.397417 18 O 5.320638 5.312042 4.708670 4.137976 4.132681 19 C 4.801650 5.140180 4.905919 4.402893 4.006278 20 H 4.165377 4.632056 5.042050 5.060110 4.643439 21 H 4.641793 4.153082 4.199275 4.647382 5.055020 22 O 5.291090 5.888127 5.680718 4.983850 4.284326 23 O 5.895506 5.281978 4.442317 4.288579 4.978733 6 7 8 9 10 6 C 0.000000 7 H 2.122672 0.000000 8 H 3.300022 2.878043 0.000000 9 H 3.919227 4.205720 2.501535 0.000000 10 H 3.392879 4.770286 4.131109 2.496283 0.000000 11 H 2.138339 4.139958 4.761655 4.312117 2.462511 12 H 1.101288 2.503570 4.202082 5.020419 4.312095 13 H 2.119161 1.800738 2.253371 4.185568 4.741381 14 H 3.288923 2.257641 1.800691 2.511232 4.131172 15 C 4.118302 3.679623 5.562522 5.161017 5.019063 16 C 4.556095 4.074333 5.280334 4.456705 4.676141 17 C 4.901833 5.018760 5.838947 4.421244 4.078365 18 O 4.704784 5.211985 6.409906 5.155892 4.146343 19 C 4.198491 4.475436 6.264812 5.564269 4.715341 20 H 4.195840 3.365733 5.664415 5.726782 5.753436 21 H 5.037845 4.194521 5.081340 4.350403 5.127783 22 O 4.438903 4.984386 6.991100 6.447581 5.265305 23 O 5.676975 5.910807 6.228353 4.386561 4.094593 11 12 13 14 15 11 H 0.000000 12 H 2.496311 0.000000 13 H 4.122193 2.509296 0.000000 14 H 4.750447 4.189410 2.893984 0.000000 15 C 4.663959 4.446166 5.300440 4.037240 0.000000 16 C 5.006992 5.151344 5.577842 3.642933 1.348678 17 C 4.702461 5.555211 6.272602 4.441126 2.303709 18 O 4.132328 5.146454 6.417454 5.177021 2.356149 19 C 4.064676 4.410699 5.853109 4.982551 1.497302 20 H 5.117057 4.340055 5.107881 4.160025 1.090234 21 H 5.742481 5.717747 5.680508 3.332380 2.216487 22 O 4.081430 4.376184 6.242227 5.876121 2.506869 23 O 5.253493 6.439588 6.994222 4.954543 3.504475 16 17 18 19 20 16 C 0.000000 17 C 1.497302 0.000000 18 O 2.356149 1.409187 0.000000 19 C 2.303702 2.272703 1.409177 0.000000 20 H 2.216495 3.379233 3.382657 2.267897 0.000000 21 H 1.090234 2.267903 3.382662 3.379224 2.761388 22 O 3.504470 3.403834 2.241663 1.216735 2.925505 23 O 2.506873 1.216730 2.241665 3.403827 4.564783 21 22 23 21 H 0.000000 22 O 4.564774 0.000000 23 O 2.925523 4.446522 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1068030 0.5275135 0.4597788 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.3512126156 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.939322718255E-01 A.U. after 11 cycles Convg = 0.4860D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.13D-04 Max=9.05D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.75D-07 Max=9.16D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.10D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.22D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.25 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 -0.000218307 0.000006290 0.000090311 2 6 -0.000176647 0.000002602 0.000059784 3 6 -0.000154181 0.000003236 0.000049148 4 6 -0.000117761 -0.000001483 0.000014483 5 6 -0.000097972 0.000002753 -0.000000326 6 6 -0.000142354 -0.000004820 0.000030138 7 1 -0.000030825 -0.000001519 0.000017324 8 1 -0.000013016 -0.000001869 0.000004150 9 1 -0.000014125 0.000000482 0.000004951 10 1 -0.000008712 0.000000112 -0.000000572 11 1 -0.000006584 -0.000002056 -0.000007030 12 1 -0.000010882 -0.000000819 0.000001528 13 1 -0.000005165 -0.000006327 0.000015733 14 1 -0.000013918 0.000002963 0.000005206 15 6 0.000172088 0.000001141 -0.000062007 16 6 0.000171232 -0.000000806 -0.000061543 17 6 0.000119324 0.000000658 -0.000033462 18 8 0.000116960 0.000000052 -0.000022163 19 6 0.000120581 -0.000000623 -0.000034000 20 1 0.000017660 -0.000001108 -0.000005225 21 1 0.000017584 0.000001056 -0.000005259 22 8 0.000138802 -0.000001750 -0.000031099 23 8 0.000136216 0.000001837 -0.000030068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218307 RMS 0.000067716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 18.11794 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950024 0.760717 -0.313245 2 6 0 -2.937137 -0.760894 -0.322769 3 6 0 -2.164824 -1.409191 0.763181 4 6 0 -1.493729 -0.724401 1.702274 5 6 0 -1.487667 0.723821 1.698118 6 6 0 -2.159868 1.408789 0.759936 7 1 0 -2.573831 1.137619 -1.304470 8 1 0 -3.997053 -1.135619 -0.268510 9 1 0 -2.177549 -2.510378 0.756353 10 1 0 -0.930350 -1.231592 2.500105 11 1 0 -0.914210 1.230841 2.488865 12 1 0 -2.164223 2.509992 0.747343 13 1 0 -4.013997 1.117339 -0.223602 14 1 0 -2.526117 -1.119607 -1.307061 15 6 0 1.091699 0.674466 -1.692834 16 6 0 1.091432 -0.674210 -1.692626 17 6 0 1.857131 -1.136200 -0.491716 18 8 0 2.310930 0.000178 0.207231 19 6 0 1.857436 1.136507 -0.491967 20 1 0 0.642306 1.380818 -2.391209 21 1 0 0.641674 -1.380583 -2.390745 22 8 0 2.148946 2.223428 -0.029298 23 8 0 2.148532 -2.223085 -0.028910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521696 0.000000 3 C 2.546318 1.481905 0.000000 4 C 2.896323 2.487078 1.342089 0.000000 5 C 2.487052 2.896433 2.425363 1.448240 0.000000 6 C 1.481911 2.546354 2.817986 2.425333 1.342095 7 H 1.125212 2.167967 3.305860 3.697871 3.219707 8 H 2.166648 1.125515 2.120445 3.212432 3.690820 9 H 3.527155 2.191386 1.101282 2.133563 3.438444 10 H 3.995412 3.495335 2.138310 1.100533 2.185732 11 H 3.495336 3.995563 3.392903 2.185758 1.100547 12 H 2.191414 3.527213 3.919215 3.438423 2.133567 13 H 1.125723 2.167307 3.282763 3.667800 3.198469 14 H 2.168637 1.125364 2.121390 3.205950 3.675283 15 C 4.271561 4.490976 4.580238 4.490883 4.260765 16 C 4.505006 4.255984 4.144200 4.267426 4.483680 17 C 5.170966 4.811903 4.222016 4.026342 4.409390 18 O 5.341063 5.329385 4.725228 4.151578 4.144363 19 C 4.825436 5.159136 4.922860 4.416783 4.019514 20 H 4.196105 4.655942 5.061058 5.074564 4.657362 21 H 4.669204 4.179525 4.221907 4.662974 5.067682 22 O 5.312216 5.904282 5.694959 4.995710 4.296247 23 O 5.914322 5.299848 4.460367 4.302223 4.988870 6 7 8 9 10 6 C 0.000000 7 H 2.122892 0.000000 8 H 3.302569 2.875132 0.000000 9 H 3.919208 4.208553 2.500180 0.000000 10 H 3.392862 4.773780 4.132687 2.496291 0.000000 11 H 2.138346 4.141548 4.765204 4.312116 2.462512 12 H 1.101284 2.502224 4.204962 5.020396 4.312084 13 H 2.118982 1.800767 2.253469 4.182486 4.737608 14 H 3.286244 2.257732 1.800693 2.512653 4.129592 15 C 4.138598 3.715031 5.585741 5.179743 5.030157 16 C 4.574374 4.107012 5.304120 4.478309 4.687993 17 C 4.917304 5.046211 5.858437 4.441248 4.090250 18 O 4.719926 5.238311 6.427053 5.172125 4.156974 19 C 4.216649 4.505141 6.283910 5.580249 4.725689 20 H 4.216951 3.403482 5.688757 5.744575 5.763930 21 H 5.055296 4.226205 5.107022 4.373635 5.139442 22 O 4.455603 5.010955 7.008118 6.461016 5.274192 23 O 5.689912 5.934821 6.245654 4.406150 4.105909 11 12 13 14 15 11 H 0.000000 12 H 2.496328 0.000000 13 H 4.120563 2.510753 0.000000 14 H 4.746778 4.186351 2.896825 0.000000 15 C 4.671170 4.463703 5.331314 4.056614 0.000000 16 C 5.013650 5.166419 5.606522 3.665202 1.348677 17 C 4.708192 5.567878 6.294479 4.458467 2.303711 18 O 4.137864 5.159252 6.437264 5.190764 2.356148 19 C 4.071397 4.426747 5.877594 4.996996 1.497303 20 H 5.124486 4.359146 5.142869 4.179283 1.090236 21 H 5.748991 5.732123 5.710639 3.358181 2.216490 22 O 4.087701 4.391892 6.264427 5.887680 2.506871 23 O 5.258249 6.450151 7.012354 4.970280 3.504475 16 17 18 19 20 16 C 0.000000 17 C 1.497303 0.000000 18 O 2.356148 1.409189 0.000000 19 C 2.303701 2.272706 1.409176 0.000000 20 H 2.216500 3.379238 3.382656 2.267895 0.000000 21 H 1.090236 2.267900 3.382661 3.379227 2.761401 22 O 3.504469 3.403833 2.241656 1.216732 2.925504 23 O 2.506876 1.216727 2.241659 3.403824 4.564788 21 22 23 21 H 0.000000 22 O 4.564777 0.000000 23 O 2.925525 4.446513 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1069483 0.5235600 0.4567499 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.9197076253 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.939743598011E-01 A.U. after 11 cycles Convg = 0.4950D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.59D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.21D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.76D-07 Max=9.19D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.23D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.29 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 -0.000220299 0.000009177 0.000091926 2 6 -0.000164727 0.000004797 0.000050694 3 6 -0.000148460 0.000003842 0.000048097 4 6 -0.000111487 -0.000001388 0.000010611 5 6 -0.000084851 0.000003225 -0.000009439 6 6 -0.000133391 -0.000006261 0.000021059 7 1 -0.000035370 -0.000003370 0.000024635 8 1 -0.000010540 -0.000001896 0.000001852 9 1 -0.000014041 0.000000860 0.000005218 10 1 -0.000008430 0.000000031 -0.000000526 11 1 -0.000006087 -0.000003081 -0.000009907 12 1 -0.000009763 -0.000001334 0.000000448 13 1 0.000002604 -0.000009670 0.000017112 14 1 -0.000012044 0.000004583 0.000005958 15 6 0.000161393 0.000001053 -0.000056174 16 6 0.000160387 -0.000000717 -0.000055616 17 6 0.000113027 0.000000582 -0.000030221 18 8 0.000112473 0.000000074 -0.000020137 19 6 0.000114487 -0.000000549 -0.000030883 20 1 0.000016432 -0.000001018 -0.000004703 21 1 0.000016365 0.000000949 -0.000004744 22 8 0.000132664 -0.000001621 -0.000028277 23 8 0.000129658 0.000001733 -0.000026986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220299 RMS 0.000064579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 18.37673 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966114 0.760660 -0.306232 2 6 0 -2.948513 -0.760876 -0.319254 3 6 0 -2.175771 -1.409187 0.766385 4 6 0 -1.501552 -0.724383 1.703227 5 6 0 -1.493186 0.723824 1.697371 6 6 0 -2.168873 1.408775 0.761680 7 1 0 -2.599944 1.140773 -1.299958 8 1 0 -4.007385 -1.138853 -0.267861 9 1 0 -2.190128 -2.510356 0.760742 10 1 0 -0.937300 -1.231541 2.500454 11 1 0 -0.915078 1.230831 2.484733 12 1 0 -2.171674 2.509965 0.747901 13 1 0 -4.030366 1.113862 -0.206283 14 1 0 -2.534517 -1.116192 -1.303567 15 6 0 1.103011 0.674478 -1.696911 16 6 0 1.102662 -0.674198 -1.696660 17 6 0 1.865232 -1.136199 -0.493764 18 8 0 2.317152 0.000179 0.206405 19 6 0 1.865646 1.136511 -0.494069 20 1 0 0.655577 1.380840 -2.396535 21 1 0 0.654765 -1.380570 -2.395977 22 8 0 2.156114 2.223424 -0.030732 23 8 0 2.155528 -2.223079 -0.030261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521694 0.000000 3 C 2.546250 1.481908 0.000000 4 C 2.896243 2.487058 1.342089 0.000000 5 C 2.487026 2.896392 2.425365 1.448243 0.000000 6 C 1.481918 2.546299 2.817974 2.425323 1.342098 7 H 1.125192 2.167844 3.309379 3.701944 3.222225 8 H 2.166534 1.125486 2.120744 3.214992 3.694982 9 H 3.527058 2.191397 1.101277 2.133569 3.438448 10 H 3.995302 3.495319 2.138309 1.100527 2.185727 11 H 3.495325 3.995510 3.392900 2.185764 1.100548 12 H 2.191437 3.527137 3.919198 3.438418 2.133574 13 H 1.125776 2.167444 3.278930 3.663369 3.195826 14 H 2.168762 1.125394 2.121142 3.203333 3.670920 15 C 4.301069 4.513648 4.599989 4.505719 4.273620 16 C 4.532885 4.279810 4.165924 4.282952 4.495813 17 C 5.193760 4.831507 4.241721 4.041237 4.420376 18 O 5.362279 5.346284 4.741967 4.165089 4.155156 19 C 4.849995 5.177525 4.939876 4.430469 4.031684 20 H 4.227368 4.678836 5.079848 5.088539 4.670003 21 H 4.697092 4.204808 4.244207 4.678009 5.079141 22 O 5.334117 5.920009 5.709334 5.007465 4.307265 23 O 5.933808 5.317216 4.478528 4.315704 4.998206 6 7 8 9 10 6 C 0.000000 7 H 2.123204 0.000000 8 H 3.306128 2.871029 0.000000 9 H 3.919189 4.212502 2.498293 0.000000 10 H 3.392841 4.778638 4.134922 2.496306 0.000000 11 H 2.138359 4.143763 4.770172 4.312121 2.462522 12 H 1.101280 2.500365 4.208975 5.020372 4.312074 13 H 2.118745 1.800821 2.253674 4.178106 4.732271 14 H 3.282437 2.257916 1.800706 2.514690 4.127345 15 C 4.158015 3.753248 5.607718 5.198845 5.041195 16 C 4.591857 4.142557 5.326345 4.500307 4.699770 17 C 4.932244 5.076647 5.876961 4.461842 4.102269 18 O 4.734648 5.267629 6.443764 5.188994 4.167884 19 C 4.234191 4.537727 6.302456 5.596740 4.736174 20 H 4.237054 3.443622 5.711683 5.762625 5.774279 21 H 5.071901 4.260465 5.130590 4.397125 5.150914 22 O 4.471810 5.040154 7.024946 6.474947 5.283265 23 O 5.702453 5.961723 6.262068 4.426391 4.117432 11 12 13 14 15 11 H 0.000000 12 H 2.496358 0.000000 13 H 4.118285 2.512828 0.000000 14 H 4.741552 4.182007 2.900817 0.000000 15 C 4.676362 4.479920 5.363449 4.073429 0.000000 16 C 5.018412 5.180352 5.636165 3.684963 1.348676 17 C 4.712154 5.579682 6.316921 4.473697 2.303713 18 O 4.141569 5.171248 6.457677 5.202402 2.356148 19 C 4.076099 4.441713 5.903074 5.009130 1.497303 20 H 5.129936 4.376728 5.179434 4.196004 1.090238 21 H 5.753708 5.745345 5.741725 3.381535 2.216493 22 O 4.092068 4.406600 6.287645 5.897047 2.506874 23 O 5.261493 6.460024 7.030749 4.984278 3.504476 16 17 18 19 20 16 C 0.000000 17 C 1.497303 0.000000 18 O 2.356147 1.409193 0.000000 19 C 2.303701 2.272710 1.409174 0.000000 20 H 2.216505 3.379244 3.382655 2.267894 0.000000 21 H 1.090238 2.267898 3.382661 3.379229 2.761411 22 O 3.504468 3.403833 2.241648 1.216731 2.925506 23 O 2.506879 1.216723 2.241653 3.403820 4.564794 21 22 23 21 H 0.000000 22 O 4.564780 0.000000 23 O 2.925529 4.446503 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1071861 0.5197054 0.4537769 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.4992284692 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.940146690895E-01 A.U. after 11 cycles Convg = 0.5779D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=4.60D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.14D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.14D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.77D-07 Max=9.23D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.08D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.25D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.34 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 -0.000226100 0.000013212 0.000093898 2 6 -0.000151285 0.000008312 0.000037669 3 6 -0.000144614 0.000004328 0.000047913 4 6 -0.000107521 -0.000000701 0.000008677 5 6 -0.000071391 0.000003358 -0.000018706 6 6 -0.000125353 -0.000007974 0.000009404 7 1 -0.000042447 -0.000006979 0.000037162 8 1 -0.000005540 -0.000001091 -0.000001507 9 1 -0.000014237 0.000001593 0.000005728 10 1 -0.000008475 -0.000000036 -0.000000019 11 1 -0.000005982 -0.000004664 -0.000013633 12 1 -0.000008546 -0.000002260 -0.000000956 13 1 0.000015622 -0.000015207 0.000018560 14 1 -0.000010280 0.000007617 0.000008754 15 6 0.000151089 0.000000938 -0.000050754 16 6 0.000149924 -0.000000629 -0.000050079 17 6 0.000107049 0.000000500 -0.000027212 18 8 0.000108383 0.000000109 -0.000018311 19 6 0.000108763 -0.000000479 -0.000028043 20 1 0.000015233 -0.000000915 -0.000004241 21 1 0.000015181 0.000000827 -0.000004289 22 8 0.000126998 -0.000001459 -0.000025820 23 8 0.000123530 0.000001601 -0.000024195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226100 RMS 0.000062097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 18.63546 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983105 0.760570 -0.298493 2 6 0 -2.958929 -0.760826 -0.316443 3 6 0 -2.186906 -1.409182 0.769692 4 6 0 -1.509424 -0.724358 1.704167 5 6 0 -1.497819 0.723823 1.695906 6 6 0 -2.177262 1.408758 0.762919 7 1 0 -2.629811 1.145134 -1.295142 8 1 0 -4.016389 -1.143308 -0.270367 9 1 0 -2.203573 -2.510320 0.765720 10 1 0 -0.944902 -1.231463 2.501226 11 1 0 -0.914140 1.230798 2.479172 12 1 0 -2.177889 2.509924 0.747456 13 1 0 -4.047712 1.108950 -0.185396 14 1 0 -2.539588 -1.111345 -1.300270 15 6 0 1.113952 0.674488 -1.700713 16 6 0 1.113505 -0.674187 -1.700405 17 6 0 1.873160 -1.136198 -0.495670 18 8 0 2.323344 0.000182 0.205622 19 6 0 1.873706 1.136515 -0.496045 20 1 0 0.668344 1.380860 -2.401496 21 1 0 0.667320 -1.380558 -2.400820 22 8 0 2.163210 2.223421 -0.032091 23 8 0 2.162419 -2.223071 -0.031512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521693 0.000000 3 C 2.546129 1.481916 0.000000 4 C 2.896100 2.487018 1.342091 0.000000 5 C 2.486976 2.896303 2.425371 1.448251 0.000000 6 C 1.481933 2.546197 2.817965 2.425312 1.342104 7 H 1.125173 2.167684 3.314247 3.707576 3.225721 8 H 2.166383 1.125450 2.121184 3.218567 3.700757 9 H 3.526888 2.191431 1.101271 2.133584 3.438461 10 H 3.995109 3.495291 2.138310 1.100520 2.185726 11 H 3.495305 3.995396 3.392898 2.185780 1.100551 12 H 2.191489 3.526997 3.919179 3.438418 2.133590 13 H 1.125854 2.167644 3.273497 3.657099 3.192112 14 H 2.168947 1.125446 2.120810 3.199631 3.664723 15 C 4.331225 4.534831 4.619551 4.520186 4.284950 16 C 4.561371 4.302044 4.187399 4.298067 4.506481 17 C 5.217271 4.849960 4.261432 4.055955 4.430144 18 O 5.384303 5.362284 4.758869 4.178601 4.164839 19 C 4.875344 5.194855 4.956938 4.444024 4.042541 20 H 4.259163 4.700147 5.098355 5.102067 4.681096 21 H 4.725443 4.228283 4.266095 4.692518 5.089145 22 O 5.356815 5.934888 5.723825 5.019187 4.317163 23 O 5.953974 5.333625 4.496774 4.329105 5.006545 6 7 8 9 10 6 C 0.000000 7 H 2.123655 0.000000 8 H 3.311058 2.865262 0.000000 9 H 3.919167 4.217958 2.495697 0.000000 10 H 3.392814 4.785346 4.138059 2.496339 0.000000 11 H 2.138381 4.146844 4.777059 4.312136 2.462552 12 H 1.101275 2.497817 4.214516 5.020342 4.312069 13 H 2.118436 1.800913 2.254077 4.171880 4.724712 14 H 3.277033 2.258287 1.800740 2.517609 4.124176 15 C 4.176209 3.794965 5.627671 5.218454 5.052506 16 C 4.608229 4.181697 5.346111 4.522849 4.711825 17 C 4.946389 5.110810 5.893862 4.483198 4.114843 18 O 4.748697 5.300656 6.459593 5.206659 4.179494 19 C 4.250817 4.573871 6.319948 5.613881 4.747157 20 H 4.255793 3.486749 5.732352 5.781042 5.784762 21 H 5.087354 4.297990 5.150946 4.421013 5.162513 22 O 4.487250 5.072579 7.041242 6.489499 5.292851 23 O 5.714380 5.992248 6.276991 4.447468 4.129587 11 12 13 14 15 11 H 0.000000 12 H 2.496410 0.000000 13 H 4.115100 2.515786 0.000000 14 H 4.734121 4.175835 2.906388 0.000000 15 C 4.679111 4.494282 5.397010 4.086307 0.000000 16 C 5.020874 5.192674 5.666833 3.700852 1.348675 17 C 4.713958 5.590221 6.339849 4.485571 2.303717 18 O 4.143036 5.182035 6.478628 5.210691 2.356147 19 C 4.078344 4.455106 5.929625 5.017650 1.497304 20 H 5.133001 4.392235 5.217876 4.208873 1.090240 21 H 5.756259 5.756970 5.773844 3.401168 2.216494 22 O 4.094121 4.419832 6.311981 5.902987 2.506878 23 O 5.262886 6.468872 7.049239 4.995453 3.504477 16 17 18 19 20 16 C 0.000000 17 C 1.497303 0.000000 18 O 2.356145 1.409197 0.000000 19 C 2.303699 2.272714 1.409172 0.000000 20 H 2.216510 3.379251 3.382655 2.267894 0.000000 21 H 1.090240 2.267897 3.382661 3.379230 2.761418 22 O 3.504467 3.403833 2.241639 1.216730 2.925511 23 O 2.506883 1.216719 2.241647 3.403816 4.564800 21 22 23 21 H 0.000000 22 O 4.564782 0.000000 23 O 2.925537 4.446493 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1075162 0.5159837 0.4508877 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.0938451971 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.940536629608E-01 A.U. after 11 cycles Convg = 0.7324D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=4.61D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=4.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.18D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.54D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.14D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.78D-07 Max=9.26D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.08D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.26D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237922 0.000018599 0.000095452 2 6 -0.000136728 0.000013559 0.000018398 3 6 -0.000143720 0.000004617 0.000047947 4 6 -0.000106161 0.000001100 0.000009195 5 6 -0.000057016 0.000002695 -0.000028303 6 6 -0.000119016 -0.000009998 -0.000006410 7 1 -0.000053398 -0.000013851 0.000058523 8 1 0.000005024 0.000001780 -0.000006330 9 1 -0.000014830 0.000003027 0.000006506 10 1 -0.000009015 0.000000084 0.000000914 11 1 -0.000006434 -0.000007120 -0.000018609 12 1 -0.000007226 -0.000003941 -0.000002833 13 1 0.000037631 -0.000024381 0.000019647 14 1 -0.000009678 0.000013372 0.000016355 15 6 0.000141246 0.000000792 -0.000045774 16 6 0.000139876 -0.000000548 -0.000044949 17 6 0.000101425 0.000000401 -0.000024438 18 8 0.000104728 0.000000152 -0.000016664 19 6 0.000103421 -0.000000406 -0.000025488 20 1 0.000014065 -0.000000799 -0.000003849 21 1 0.000014032 0.000000687 -0.000003897 22 8 0.000121834 -0.000001262 -0.000023730 23 8 0.000117861 0.000001440 -0.000021662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237922 RMS 0.000060866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25865 NET REACTION COORDINATE UP TO THIS POINT = 18.89411 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001490 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04255 -18.89411 2 -0.04251 -18.63546 3 -0.04247 -18.37673 4 -0.04243 -18.11794 5 -0.04238 -17.85913 6 -0.04234 -17.60031 7 -0.04229 -17.34148 8 -0.04224 -17.08265 9 -0.04218 -16.82383 10 -0.04212 -16.56500 11 -0.04206 -16.30617 12 -0.04200 -16.04734 13 -0.04193 -15.78850 14 -0.04186 -15.52967 15 -0.04178 -15.27084 16 -0.04170 -15.01200 17 -0.04161 -14.75316 18 -0.04152 -14.49432 19 -0.04142 -14.23548 20 -0.04131 -13.97664 21 -0.04120 -13.71779 22 -0.04107 -13.45895 23 -0.04094 -13.20010 24 -0.04081 -12.94125 25 -0.04066 -12.68240 26 -0.04050 -12.42355 27 -0.04034 -12.16470 28 -0.04016 -11.90585 29 -0.03997 -11.64700 30 -0.03977 -11.38815 31 -0.03956 -11.12930 32 -0.03933 -10.87045 33 -0.03910 -10.61160 34 -0.03885 -10.35275 35 -0.03858 -10.09390 36 -0.03830 -9.83506 37 -0.03801 -9.57621 38 -0.03771 -9.31736 39 -0.03738 -9.05851 40 -0.03705 -8.79966 41 -0.03669 -8.54082 42 -0.03633 -8.28197 43 -0.03594 -8.02313 44 -0.03554 -7.76429 45 -0.03512 -7.50545 46 -0.03468 -7.24661 47 -0.03422 -6.98777 48 -0.03374 -6.72894 49 -0.03324 -6.47011 50 -0.03271 -6.21128 51 -0.03216 -5.95245 52 -0.03157 -5.69362 53 -0.03096 -5.43479 54 -0.03031 -5.17597 55 -0.02962 -4.91714 56 -0.02889 -4.65832 57 -0.02811 -4.39950 58 -0.02727 -4.14068 59 -0.02635 -3.88186 60 -0.02536 -3.62303 61 -0.02428 -3.36421 62 -0.02308 -3.10539 63 -0.02176 -2.84657 64 -0.02029 -2.58774 65 -0.01865 -2.32892 66 -0.01683 -2.07010 67 -0.01481 -1.81130 68 -0.01258 -1.55252 69 -0.01016 -1.29377 70 -0.00759 -1.03503 71 -0.00499 -0.77629 72 -0.00257 -0.51756 73 -0.00073 -0.25882 74 0.00000 0.00000 75 -0.00089 0.25887 76 -0.00361 0.51767 77 -0.00799 0.77647 78 -0.01368 1.03527 79 -0.02035 1.29408 80 -0.02777 1.55288 81 -0.03576 1.81170 82 -0.04420 2.07052 83 -0.05294 2.32934 84 -0.06183 2.58817 85 -0.07065 2.84700 86 -0.07915 3.10583 87 -0.08703 3.36465 88 -0.09392 3.62342 89 -0.09947 3.88206 90 -0.10339 4.14015 91 -0.10567 4.39608 92 -0.10678 4.64841 93 -0.10738 4.90185 94 -0.10779 5.15875 95 -0.10811 5.41698 96 -0.10835 5.67572 97 -0.10852 5.93453 98 -0.10863 6.19330 99 -0.10865 6.32237 100 -0.10866 6.38699 -------------------------------------------------------------------------- Total number of points: 99 Total number of gradient calculations: 103 Total number of Hessian calculations: 100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983105 0.760570 -0.298493 2 6 0 -2.958929 -0.760826 -0.316443 3 6 0 -2.186906 -1.409182 0.769692 4 6 0 -1.509424 -0.724358 1.704167 5 6 0 -1.497819 0.723823 1.695906 6 6 0 -2.177262 1.408758 0.762919 7 1 0 -2.629811 1.145134 -1.295142 8 1 0 -4.016389 -1.143308 -0.270367 9 1 0 -2.203573 -2.510320 0.765720 10 1 0 -0.944902 -1.231463 2.501226 11 1 0 -0.914140 1.230798 2.479172 12 1 0 -2.177889 2.509924 0.747456 13 1 0 -4.047712 1.108950 -0.185396 14 1 0 -2.539588 -1.111345 -1.300270 15 6 0 1.113952 0.674488 -1.700713 16 6 0 1.113505 -0.674187 -1.700405 17 6 0 1.873160 -1.136198 -0.495670 18 8 0 2.323344 0.000182 0.205622 19 6 0 1.873706 1.136515 -0.496045 20 1 0 0.668344 1.380860 -2.401496 21 1 0 0.667320 -1.380558 -2.400820 22 8 0 2.163210 2.223421 -0.032091 23 8 0 2.162419 -2.223071 -0.031512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521693 0.000000 3 C 2.546129 1.481916 0.000000 4 C 2.896100 2.487018 1.342091 0.000000 5 C 2.486976 2.896303 2.425371 1.448251 0.000000 6 C 1.481933 2.546197 2.817965 2.425312 1.342104 7 H 1.125173 2.167684 3.314247 3.707576 3.225721 8 H 2.166383 1.125450 2.121184 3.218567 3.700757 9 H 3.526888 2.191431 1.101271 2.133584 3.438461 10 H 3.995109 3.495291 2.138310 1.100520 2.185726 11 H 3.495305 3.995396 3.392898 2.185780 1.100551 12 H 2.191489 3.526997 3.919179 3.438418 2.133590 13 H 1.125854 2.167644 3.273497 3.657099 3.192112 14 H 2.168947 1.125446 2.120810 3.199631 3.664723 15 C 4.331225 4.534831 4.619551 4.520186 4.284950 16 C 4.561371 4.302044 4.187399 4.298067 4.506481 17 C 5.217271 4.849960 4.261432 4.055955 4.430144 18 O 5.384303 5.362284 4.758869 4.178601 4.164839 19 C 4.875344 5.194855 4.956938 4.444024 4.042541 20 H 4.259163 4.700147 5.098355 5.102067 4.681096 21 H 4.725443 4.228283 4.266095 4.692518 5.089145 22 O 5.356815 5.934888 5.723825 5.019187 4.317163 23 O 5.953974 5.333625 4.496774 4.329105 5.006545 6 7 8 9 10 6 C 0.000000 7 H 2.123655 0.000000 8 H 3.311058 2.865262 0.000000 9 H 3.919167 4.217958 2.495697 0.000000 10 H 3.392814 4.785346 4.138059 2.496339 0.000000 11 H 2.138381 4.146844 4.777059 4.312136 2.462552 12 H 1.101275 2.497817 4.214516 5.020342 4.312069 13 H 2.118436 1.800913 2.254077 4.171880 4.724712 14 H 3.277033 2.258287 1.800740 2.517609 4.124176 15 C 4.176209 3.794965 5.627671 5.218454 5.052506 16 C 4.608229 4.181697 5.346111 4.522849 4.711825 17 C 4.946389 5.110810 5.893862 4.483198 4.114843 18 O 4.748697 5.300656 6.459593 5.206659 4.179494 19 C 4.250817 4.573871 6.319948 5.613881 4.747157 20 H 4.255793 3.486749 5.732352 5.781042 5.784762 21 H 5.087354 4.297990 5.150946 4.421013 5.162513 22 O 4.487250 5.072579 7.041242 6.489499 5.292851 23 O 5.714380 5.992248 6.276991 4.447468 4.129587 11 12 13 14 15 11 H 0.000000 12 H 2.496410 0.000000 13 H 4.115100 2.515786 0.000000 14 H 4.734121 4.175835 2.906388 0.000000 15 C 4.679111 4.494282 5.397010 4.086307 0.000000 16 C 5.020874 5.192674 5.666833 3.700852 1.348675 17 C 4.713958 5.590221 6.339849 4.485571 2.303717 18 O 4.143036 5.182035 6.478628 5.210691 2.356147 19 C 4.078344 4.455106 5.929625 5.017650 1.497304 20 H 5.133001 4.392235 5.217876 4.208873 1.090240 21 H 5.756259 5.756970 5.773844 3.401168 2.216494 22 O 4.094121 4.419832 6.311981 5.902987 2.506878 23 O 5.262886 6.468872 7.049239 4.995453 3.504477 16 17 18 19 20 16 C 0.000000 17 C 1.497303 0.000000 18 O 2.356145 1.409197 0.000000 19 C 2.303699 2.272714 1.409172 0.000000 20 H 2.216510 3.379251 3.382655 2.267894 0.000000 21 H 1.090240 2.267897 3.382661 3.379230 2.761418 22 O 3.504467 3.403833 2.241639 1.216730 2.925511 23 O 2.506883 1.216719 2.241647 3.403816 4.564800 21 22 23 21 H 0.000000 22 O 4.564782 0.000000 23 O 2.925537 4.446493 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1075162 0.5159837 0.4508877 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55741 -1.46039 -1.42516 -1.39066 -1.27747 Alpha occ. eigenvalues -- -1.16624 -1.16552 -0.98710 -0.88610 -0.84718 Alpha occ. eigenvalues -- -0.83776 -0.83748 -0.69081 -0.65202 -0.65033 Alpha occ. eigenvalues -- -0.64378 -0.61391 -0.60945 -0.58342 -0.57037 Alpha occ. eigenvalues -- -0.56555 -0.56031 -0.55760 -0.51886 -0.49733 Alpha occ. eigenvalues -- -0.47307 -0.46655 -0.44839 -0.43973 -0.43754 Alpha occ. eigenvalues -- -0.43681 -0.42690 -0.42543 -0.32792 Alpha virt. eigenvalues -- -0.05521 0.00998 0.03886 0.03917 0.04836 Alpha virt. eigenvalues -- 0.06697 0.07659 0.08524 0.12316 0.12915 Alpha virt. eigenvalues -- 0.13403 0.13521 0.13709 0.13728 0.15113 Alpha virt. eigenvalues -- 0.15623 0.15649 0.16604 0.16908 0.17232 Alpha virt. eigenvalues -- 0.18064 0.18555 0.18685 0.20792 0.20885 Alpha virt. eigenvalues -- 0.21165 0.21414 0.22006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.128322 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127847 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162420 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138254 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138631 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162449 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.921491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909996 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.874449 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.864826 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864734 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874482 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909693 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.922336 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150861 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151011 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684130 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.251930 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.684140 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.810938 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.810972 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.228098 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.227989 Mulliken atomic charges: 1 1 C -0.128322 2 C -0.127847 3 C -0.162420 4 C -0.138254 5 C -0.138631 6 C -0.162449 7 H 0.078509 8 H 0.090004 9 H 0.125551 10 H 0.135174 11 H 0.135266 12 H 0.125518 13 H 0.090307 14 H 0.077664 15 C -0.150861 16 C -0.151011 17 C 0.315870 18 O -0.251930 19 C 0.315860 20 H 0.189062 21 H 0.189028 22 O -0.228098 23 O -0.227989 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040494 2 C 0.039821 3 C -0.036869 4 C -0.003080 5 C -0.003365 6 C -0.036931 15 C 0.038201 16 C 0.038017 17 C 0.315870 18 O -0.251930 19 C 0.315860 22 O -0.228098 23 O -0.227989 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.041474 2 C -0.039981 3 C -0.115258 4 C -0.117649 5 C -0.118616 6 C -0.114799 7 H 0.021018 8 H 0.036809 9 H 0.104808 10 H 0.119802 11 H 0.119882 12 H 0.104730 13 H 0.036679 14 H 0.018885 15 C -0.218072 16 C -0.218480 17 C 1.096491 18 O -0.828166 19 C 1.096348 20 H 0.195867 21 H 0.195976 22 O -0.667419 23 O -0.667369 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016223 2 C 0.015713 3 C -0.010451 4 C 0.002153 5 C 0.001266 6 C -0.010069 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.022205 16 C -0.022504 17 C 1.096491 18 O -0.828166 19 C 1.096348 20 H 0.000000 21 H 0.000000 22 O -0.667419 23 O -0.667369 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7310 Y= 0.0007 Z= -3.9878 Tot= 4.8333 N-N= 4.320938451971D+02 E-N=-7.670976209020D+02 KE=-4.640908377759D+01 Exact polarizability: 53.693 0.046 132.933 31.005 -0.053 75.502 Approx polarizability: 39.389 0.073 113.855 25.794 -0.053 59.182 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237922 0.000018599 0.000095452 2 6 -0.000136728 0.000013559 0.000018398 3 6 -0.000143720 0.000004617 0.000047947 4 6 -0.000106161 0.000001100 0.000009195 5 6 -0.000057016 0.000002695 -0.000028303 6 6 -0.000119016 -0.000009998 -0.000006410 7 1 -0.000053398 -0.000013851 0.000058523 8 1 0.000005024 0.000001780 -0.000006330 9 1 -0.000014830 0.000003027 0.000006506 10 1 -0.000009015 0.000000084 0.000000914 11 1 -0.000006434 -0.000007120 -0.000018609 12 1 -0.000007226 -0.000003941 -0.000002833 13 1 0.000037631 -0.000024381 0.000019647 14 1 -0.000009678 0.000013372 0.000016355 15 6 0.000141246 0.000000792 -0.000045774 16 6 0.000139876 -0.000000548 -0.000044949 17 6 0.000101425 0.000000401 -0.000024438 18 8 0.000104728 0.000000152 -0.000016664 19 6 0.000103421 -0.000000406 -0.000025488 20 1 0.000014065 -0.000000799 -0.000003849 21 1 0.000014032 0.000000687 -0.000003897 22 8 0.000121834 -0.000001262 -0.000023730 23 8 0.000117861 0.000001440 -0.000021662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237922 RMS 0.000060866 This type of calculation cannot be archived. A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 7 minutes 7.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 20:29:11 2012.