Entering Link 1 = C:\G09W\l1.exe PID= 1728. 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=500MB %chk=\\ic.ac.uk\homes\adt10\Desktop\exo ts\IRC\irc am1.chk -------------------------------------------------------------- # irc=(maxpoints=100,calcall) am1 scrf=check geom=connectivity -------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,40=1,42=100,44=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=100,44=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.96585 0.76092 1.43897 C -0.96585 -0.76116 1.43887 C -1.37051 -1.35553 0.13412 C -2.30659 -0.69839 -0.66356 C -2.30665 0.69837 -0.66345 C -1.37069 1.35547 0.13437 H -1.69279 1.13043 2.21569 H 0.0449 -1.14609 1.74485 H -1.21169 -2.44135 0.03062 H -2.91499 -1.25467 -1.39107 H -2.91508 1.25471 -1.39088 H -1.21175 2.44127 0.03088 H 0.04494 1.1458 1.74489 H -1.69288 -1.13077 2.21544 C 0.29208 0.70504 -1.09988 C 0.29209 -0.70509 -1.09981 C 1.42514 -1.13976 -0.23841 O 2.07721 0.0001 0.274 C 1.42501 1.13988 -0.23847 H -0.06618 1.34689 -1.90821 H -0.06602 -1.347 -1.90817 O 1.88578 2.21887 0.09795 O 1.88605 -2.21869 0.098 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965853 0.760924 1.438971 2 6 0 -0.965847 -0.761155 1.438866 3 6 0 -1.370507 -1.355525 0.134115 4 6 0 -2.306588 -0.698387 -0.663563 5 6 0 -2.306646 0.698372 -0.663445 6 6 0 -1.370685 1.355467 0.134366 7 1 0 -1.692788 1.130428 2.215686 8 1 0 0.044904 -1.146086 1.744853 9 1 0 -1.211688 -2.441351 0.030623 10 1 0 -2.914990 -1.254671 -1.391068 11 1 0 -2.915084 1.254707 -1.390883 12 1 0 -1.211748 2.441268 0.030878 13 1 0 0.044943 1.145799 1.744891 14 1 0 -1.692878 -1.130765 2.215438 15 6 0 0.292078 0.705039 -1.099883 16 6 0 0.292093 -0.705089 -1.099811 17 6 0 1.425136 -1.139761 -0.238409 18 8 0 2.077214 0.000100 0.273998 19 6 0 1.425008 1.139876 -0.238470 20 1 0 -0.066179 1.346892 -1.908212 21 1 0 -0.066017 -1.346997 -1.908170 22 8 0 1.885782 2.218868 0.097948 23 8 0 1.886053 -2.218691 0.097997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522079 0.000000 3 C 2.519077 1.489765 0.000000 4 C 2.889257 2.494340 1.394406 0.000000 5 C 2.494352 2.889234 2.393940 1.396759 0.000000 6 C 1.489753 2.519068 2.710992 2.393934 1.394381 7 H 1.126168 2.170249 3.258338 3.465745 2.975381 8 H 2.179881 1.124018 2.154467 3.395647 3.838191 9 H 3.506914 2.206047 1.102249 2.172239 3.396840 10 H 3.983827 3.471490 2.172966 1.099486 2.171151 11 H 3.471512 3.983805 3.394797 2.171137 1.099487 12 H 2.206070 3.506909 3.801513 3.396816 2.172228 13 H 1.124022 2.179867 3.294650 3.838147 3.395621 14 H 2.170243 1.126166 2.118100 2.975271 3.465605 15 C 2.833954 3.190195 2.921107 2.985472 2.635126 16 C 3.190147 2.833803 2.170226 2.635052 2.985559 17 C 3.484686 2.945063 2.828595 3.781710 4.181577 18 O 3.346083 3.346139 3.707299 4.537028 4.537027 19 C 2.945103 3.484761 3.765734 4.181474 3.781636 20 H 3.515168 4.056624 3.629797 3.278986 2.643807 21 H 4.056647 3.515047 2.423364 2.643842 3.279221 22 O 3.472141 4.337094 4.835392 5.163937 4.524166 23 O 4.337013 3.472128 3.369205 4.524327 5.164085 6 7 8 9 10 6 C 0.000000 7 H 2.118085 0.000000 8 H 3.294742 2.902374 0.000000 9 H 3.801561 4.214684 2.489040 0.000000 10 H 3.394797 4.493456 4.313556 2.516079 0.000000 11 H 2.172949 3.810091 4.935400 4.310810 2.509378 12 H 1.102241 2.592892 4.169651 4.882619 4.310792 13 H 2.154473 1.800443 2.291885 4.169590 4.935352 14 H 3.258223 2.261193 1.800436 2.592797 3.809960 15 C 2.170532 3.887627 3.402981 3.665941 3.769687 16 C 2.921286 4.278013 2.889238 2.560048 3.266841 17 C 3.765865 4.571410 2.416280 2.952855 4.492051 18 O 3.707361 4.388702 2.758159 4.103266 5.410083 19 C 2.828672 3.967823 3.326241 4.455307 5.089000 20 H 2.423620 4.438384 4.424044 4.407046 3.892466 21 H 3.630072 5.078406 3.660225 2.503815 2.896993 22 O 3.369179 4.298334 4.174212 5.596114 6.109833 23 O 4.835522 5.339411 2.693037 3.106464 5.118268 11 12 13 14 15 11 H 0.000000 12 H 2.516085 0.000000 13 H 4.313548 2.489047 0.000000 14 H 4.493308 4.214642 2.902444 0.000000 15 C 3.266910 2.560196 2.889305 4.278035 0.000000 16 C 3.769815 3.666000 3.402822 3.887439 1.410128 17 C 5.089124 4.455271 3.325988 3.967803 2.330074 18 O 5.410075 4.103130 2.757948 4.388808 2.360339 19 C 4.491953 2.952736 2.416265 4.571508 1.488169 20 H 2.896962 2.504008 3.660321 5.078329 1.092575 21 H 3.892767 4.407217 4.423935 4.438195 2.234371 22 O 5.118060 3.106228 2.693063 5.339533 2.503272 23 O 6.110006 5.596078 4.173936 4.298359 3.538908 16 17 18 19 20 16 C 0.000000 17 C 1.488200 0.000000 18 O 2.360360 1.409628 0.000000 19 C 2.330086 2.279637 1.409640 0.000000 20 H 2.234390 3.345998 3.342158 2.248229 0.000000 21 H 1.092581 2.248241 3.342150 3.345981 2.693889 22 O 3.538926 3.406717 2.233959 1.220538 2.931752 23 O 2.503287 1.220534 2.233954 3.406721 4.533152 21 22 23 21 H 0.000000 22 O 4.533147 0.000000 23 O 2.931746 4.437559 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200746 0.8808699 0.6754239 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5607889283 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) = -0.504198469355E-01 A.U. after 17 cycles Convg = 0.4069D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.71D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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 -- -1.55556 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151519 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151513 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080731 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148950 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148983 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080678 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 0.897094 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892506 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861890 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859922 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861880 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 0.892500 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897103 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205260 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205134 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677303 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264536 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 3.677292 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829375 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829386 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263267 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263258 Mulliken atomic charges: 1 1 C -0.151519 2 C -0.151513 3 C -0.080731 4 C -0.148950 5 C -0.148983 6 C -0.080678 7 H 0.102906 8 H 0.107494 9 H 0.138110 10 H 0.140078 11 H 0.140078 12 H 0.138120 13 H 0.107500 14 H 0.102897 15 C -0.205260 16 C -0.205134 17 C 0.322697 18 O -0.264536 19 C 0.322708 20 H 0.170625 21 H 0.170614 22 O -0.263267 23 O -0.263258 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058887 2 C 0.058878 3 C 0.057379 4 C -0.008871 5 C -0.008905 6 C 0.057441 15 C -0.034634 16 C -0.034519 17 C 0.322697 18 O -0.264536 19 C 0.322708 22 O -0.263267 23 O -0.263258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.063224 2 C -0.063149 3 C -0.119564 4 C -0.156996 5 C -0.157176 6 C -0.119242 7 H 0.058156 8 H 0.057110 9 H 0.098370 10 H 0.140657 11 H 0.140654 12 H 0.098351 13 H 0.057119 14 H 0.058136 15 C -0.136303 16 C -0.135888 17 C 1.154918 18 O -0.819595 19 C 1.155062 20 H 0.094467 21 H 0.094431 22 O -0.718167 23 O -0.718145 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052051 2 C 0.052097 3 C -0.021194 4 C -0.016339 5 C -0.016522 6 C -0.020891 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 -0.041835 16 C -0.041457 17 C 1.154918 18 O -0.819595 19 C 1.155062 20 H 0.000000 21 H 0.000000 22 O -0.718167 23 O -0.718145 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2721 Y= -0.0004 Z= -1.7787 Tot= 5.5641 N-N= 4.705607889283D+02 E-N=-8.432731158493D+02 KE=-4.715047406688D+01 Exact polarizability: 112.812 0.001 122.736 7.067 0.003 70.266 Approx polarizability: 87.616 0.002 117.865 8.105 0.003 51.677 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002942 0.000001229 0.000004385 2 6 0.000002845 -0.000001847 0.000001757 3 6 -0.000012339 0.000007093 -0.000006920 4 6 0.000010058 0.000002561 0.000008593 5 6 0.000000691 -0.000007972 0.000001044 6 6 0.000013324 -0.000010030 -0.000020212 7 1 -0.000000151 -0.000000909 -0.000000697 8 1 0.000000925 0.000001408 -0.000000232 9 1 0.000000761 -0.000000272 -0.000001574 10 1 -0.000000113 0.000001418 -0.000000409 11 1 -0.000000119 -0.000000236 -0.000000272 12 1 -0.000004290 0.000004969 0.000004191 13 1 -0.000000951 0.000000877 -0.000001275 14 1 -0.000001178 0.000000425 -0.000000883 15 6 -0.000017667 -0.000005782 0.000010526 16 6 -0.000001842 0.000008257 0.000001521 17 6 -0.000001690 -0.000000337 -0.000001633 18 8 -0.000000815 0.000001409 0.000000009 19 6 0.000008685 0.000004349 0.000000902 20 1 -0.000000677 0.000000659 0.000001749 21 1 0.000002834 -0.000001270 -0.000001091 22 8 -0.000001505 -0.000003615 -0.000000648 23 8 0.000000272 -0.000002383 0.000001170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020212 RMS 0.000005350 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 0.2654 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030541 0.760852 1.446474 2 6 0 -1.030535 -0.761091 1.446369 3 6 0 -1.452216 -1.359460 0.150060 4 6 0 -2.368719 -0.703298 -0.653406 5 6 0 -2.368776 0.703273 -0.653288 6 6 0 -1.452385 1.359389 0.150307 7 1 0 -1.754228 1.129051 2.227608 8 1 0 -0.019125 -1.146741 1.748364 9 1 0 -1.278494 -2.442342 0.040939 10 1 0 -2.970331 -1.251882 -1.392650 11 1 0 -2.970424 1.251912 -1.392466 12 1 0 -1.278557 2.442248 0.041197 13 1 0 -0.019088 1.146446 1.748404 14 1 0 -1.754317 -1.129397 2.227363 15 6 0 0.240212 0.698421 -1.104371 16 6 0 0.240233 -0.698476 -1.104303 17 6 0 1.361158 -1.139779 -0.230236 18 8 0 2.012909 0.000096 0.283073 19 6 0 1.361029 1.139885 -0.230295 20 1 0 -0.146004 1.353032 -1.889364 21 1 0 -0.145847 -1.353147 -1.889320 22 8 0 1.820541 2.219074 0.105727 23 8 0 1.820811 -2.218906 0.105776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521943 0.000000 3 C 2.520758 1.488717 0.000000 4 C 2.888589 2.490609 1.384227 0.000000 5 C 2.490620 2.888566 2.395896 1.406571 0.000000 6 C 1.488707 2.520748 2.718849 2.395892 1.384205 7 H 1.126705 2.169494 3.255780 3.469199 2.976326 8 H 2.180140 1.123777 2.157215 3.389061 3.835537 9 H 3.506773 2.205294 1.102144 2.166791 3.400818 10 H 3.984283 3.473287 2.167072 1.099711 2.175122 11 H 3.473307 3.984261 3.391696 2.175110 1.099712 12 H 2.205314 3.506766 3.807229 3.400792 2.166777 13 H 1.123780 2.180125 3.299715 3.835493 3.389035 14 H 2.169489 1.126704 2.111725 2.976220 3.469062 15 C 2.850530 3.201757 2.944959 2.995782 2.647701 16 C 3.201713 2.850386 2.207875 2.647634 2.995872 17 C 3.484820 2.945267 2.847447 3.779097 4.181892 18 O 3.345869 3.345925 3.724671 4.535463 4.535460 19 C 2.945306 3.484895 3.782293 4.181790 3.779021 20 H 3.501556 4.047101 3.636351 3.270557 2.625030 21 H 4.047121 3.501431 2.421922 2.625062 3.270788 22 O 3.471697 4.336743 4.849619 5.163955 4.519306 23 O 4.336661 3.471683 3.384275 4.519468 5.164102 6 7 8 9 10 6 C 0.000000 7 H 2.111716 0.000000 8 H 3.299804 2.901635 0.000000 9 H 3.807277 4.214581 2.485939 0.000000 10 H 3.391698 4.500447 4.311223 2.516881 0.000000 11 H 2.167057 3.820884 4.932394 4.308688 2.503794 12 H 1.102137 2.594444 4.169105 4.884591 4.308668 13 H 2.157221 1.800181 2.293187 4.169045 4.932346 14 H 3.255670 2.258449 1.800175 2.594356 3.820759 15 C 2.208163 3.907086 3.407342 3.671865 3.767542 16 C 2.945133 4.291778 2.899296 2.580539 3.270647 17 C 3.782416 4.571019 2.412486 2.956006 4.486154 18 O 3.724724 4.387149 2.755264 4.105785 5.404460 19 C 2.847515 3.968152 3.323940 4.457915 5.082549 20 H 2.422174 4.425608 4.415657 4.406071 3.874161 21 H 3.636615 5.069249 3.645738 2.489002 2.869607 22 O 3.384241 4.297615 4.172690 5.597947 6.102878 23 O 4.849741 5.337780 2.689424 3.108025 5.112286 11 12 13 14 15 11 H 0.000000 12 H 2.516883 0.000000 13 H 4.311214 2.485945 0.000000 14 H 4.500301 4.214537 2.901703 0.000000 15 C 3.270709 2.580683 2.899360 4.291797 0.000000 16 C 3.767674 3.671927 3.407186 3.906907 1.396897 17 C 5.082672 4.457879 3.323689 3.968133 2.323705 18 O 5.404450 4.105650 2.755054 4.387255 2.356928 19 C 4.486053 2.955888 2.412471 4.571117 1.488331 20 H 2.869578 2.489204 3.645838 5.069178 1.092654 21 H 3.874459 4.406241 4.415548 4.425417 2.230273 22 O 5.112076 3.107793 2.689452 5.337903 2.504828 23 O 6.103051 5.597912 4.172414 4.297639 3.531790 16 17 18 19 20 16 C 0.000000 17 C 1.488359 0.000000 18 O 2.356946 1.409815 0.000000 19 C 2.323714 2.279664 1.409827 0.000000 20 H 2.230288 3.352364 3.348257 2.251464 0.000000 21 H 1.092659 2.251477 3.348251 3.352350 2.706179 22 O 3.531804 3.406728 2.234350 1.220127 2.932186 23 O 2.504840 1.220123 2.234346 3.406731 4.539568 21 22 23 21 H 0.000000 22 O 4.539566 0.000000 23 O 2.932182 4.437979 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2176086 0.8785488 0.6743596 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3355618641 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512094802895E-01 A.U. after 14 cycles Convg = 0.3498D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.19D-02 Max=3.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.89D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.83D-03 Max=4.63D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.92D-04 Max=5.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=9.56D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.31D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.94D-06 Max=1.99D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.49D-07 Max=1.89D-06 LinEq1: Iter= 9 NonCon= 8 RMS=3.86D-08 Max=4.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.59D-09 Max=6.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 100.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023812 0.000002383 -0.000037548 2 6 -0.000023877 -0.000003031 -0.000039903 3 6 -0.007845612 -0.002279075 0.004332020 4 6 0.000923300 -0.002063490 0.000811187 5 6 0.000914379 0.002057776 0.000803551 6 6 -0.007815535 0.002274125 0.004316888 7 1 0.000191382 -0.000077771 0.000205661 8 1 0.000030514 -0.000023638 -0.000223416 9 1 -0.000188644 -0.000019436 0.000182159 10 1 0.000435669 0.000156270 -0.000308464 11 1 0.000435721 -0.000154972 -0.000308342 12 1 -0.000193821 0.000024138 0.000188039 13 1 0.000028595 0.000025942 -0.000224395 14 1 0.000190424 0.000077287 0.000205636 15 6 0.006227632 -0.001937640 -0.006434859 16 6 0.006246373 0.001941458 -0.006445791 17 6 0.000754510 -0.000025156 0.000209555 18 8 0.000432653 0.000001745 0.001024546 19 6 0.000764692 0.000029454 0.000212986 20 1 -0.000468183 -0.000011758 0.000729655 21 1 -0.000464881 0.000011239 0.000727169 22 8 -0.000276586 0.000105462 0.000035863 23 8 -0.000274896 -0.000111314 0.000037801 ------------------------------------------------------------------- Cartesian Forces: Max 0.007845612 RMS 0.002269403 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 0.26533 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030616 0.760814 1.446477 2 6 0 -1.030611 -0.761055 1.446377 3 6 0 -1.468813 -1.363856 0.158781 4 6 0 -2.366496 -0.707704 -0.651432 5 6 0 -2.366556 0.707675 -0.651319 6 6 0 -1.468936 1.363773 0.158997 7 1 0 -1.749666 1.127475 2.233214 8 1 0 -0.018012 -1.147202 1.742991 9 1 0 -1.283516 -2.444199 0.045640 10 1 0 -2.961002 -1.249210 -1.401575 11 1 0 -2.961101 1.249249 -1.401383 12 1 0 -1.283658 2.444129 0.045970 13 1 0 -0.017988 1.146931 1.743034 14 1 0 -1.749746 -1.127821 2.232988 15 6 0 0.253409 0.693161 -1.117089 16 6 0 0.253466 -0.693205 -1.117051 17 6 0 1.362764 -1.139729 -0.230104 18 8 0 2.013569 0.000097 0.284761 19 6 0 1.362642 1.139836 -0.230158 20 1 0 -0.160046 1.358374 -1.878284 21 1 0 -0.159838 -1.358482 -1.878277 22 8 0 1.820171 2.219351 0.105870 23 8 0 1.820439 -2.219183 0.105921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521869 0.000000 3 C 2.522777 1.487715 0.000000 4 C 2.888312 2.487617 1.375796 0.000000 5 C 2.487631 2.888295 2.398634 1.415380 0.000000 6 C 1.487713 2.522770 2.727629 2.398630 1.375790 7 H 1.127132 2.168570 3.254056 3.474124 2.979482 8 H 2.180324 1.123586 2.159047 3.382572 3.832616 9 H 3.506910 2.204314 1.101942 2.161983 3.404855 10 H 3.984720 3.474988 2.162055 1.099719 2.178452 11 H 3.475003 3.984702 3.389594 2.178451 1.099719 12 H 2.204314 3.506904 3.814152 3.404844 2.161978 13 H 1.123587 2.180325 3.304361 3.832575 3.382550 14 H 2.168569 1.127133 2.106411 2.979388 3.474007 15 C 2.867956 3.214780 2.970726 3.007185 2.661084 16 C 3.214765 2.867860 2.245832 2.661054 3.007305 17 C 3.485865 2.946562 2.866931 3.777770 4.183079 18 O 3.345944 3.346003 3.742089 4.534580 4.534579 19 C 2.946599 3.485945 3.799591 4.182983 3.777705 20 H 3.488411 4.037726 3.643219 3.262250 2.607209 21 H 4.037779 3.488336 2.421373 2.607297 3.262520 22 O 3.471534 4.336673 4.864113 5.164237 4.515217 23 O 4.336587 3.471519 3.399053 4.515371 5.164381 6 7 8 9 10 6 C 0.000000 7 H 2.106424 0.000000 8 H 3.304423 2.900534 0.000000 9 H 3.814168 4.214218 2.482882 0.000000 10 H 3.389591 4.508620 4.308119 2.517219 0.000000 11 H 2.162049 3.833105 4.928675 4.306939 2.498459 12 H 1.101940 2.595145 4.168860 4.888328 4.306927 13 H 2.159038 1.799824 2.294133 4.168803 4.928630 14 H 3.253972 2.255296 1.799826 2.595132 3.833004 15 C 2.246016 3.927527 3.411841 3.681997 3.766454 16 C 2.970879 4.307167 2.908548 2.603870 3.274584 17 C 3.799664 4.571145 2.408257 2.963186 4.480992 18 O 3.742094 4.385133 2.751373 4.111269 5.399154 19 C 2.866954 3.969233 3.321154 4.463577 5.076777 20 H 2.421515 4.414139 4.405873 4.407180 3.856437 21 H 3.643473 5.060819 3.630198 2.478485 2.843537 22 O 3.398980 4.296688 4.170463 5.602249 6.096140 23 O 4.864193 5.335836 2.684967 3.112684 5.106425 11 12 13 14 15 11 H 0.000000 12 H 2.517217 0.000000 13 H 4.308102 2.482875 0.000000 14 H 4.508491 4.214156 2.900610 0.000000 15 C 3.274619 2.604068 2.908585 4.307159 0.000000 16 C 3.766618 3.682150 3.411725 3.927404 1.386366 17 C 5.076900 4.463608 3.320927 3.969216 2.318814 18 O 5.399148 4.111206 2.751183 4.385240 2.354503 19 C 4.480903 2.963162 2.408251 4.571249 1.488813 20 H 2.843458 2.478733 3.630266 5.060718 1.092187 21 H 3.856781 4.407442 4.405804 4.414013 2.226976 22 O 5.106219 3.112534 2.684999 5.335963 2.505919 23 O 6.096319 5.602275 4.170213 4.296708 3.526058 16 17 18 19 20 16 C 0.000000 17 C 1.488825 0.000000 18 O 2.354509 1.409907 0.000000 19 C 2.318813 2.279565 1.409912 0.000000 20 H 2.226982 3.357971 3.353846 2.254475 0.000000 21 H 1.092190 2.254472 3.353830 3.357951 2.716857 22 O 3.526058 3.406687 2.234836 1.219672 2.932475 23 O 2.505928 1.219672 2.234835 3.406690 4.545141 21 22 23 21 H 0.000000 22 O 4.545126 0.000000 23 O 2.932464 4.438534 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2147073 0.8758964 0.6731023 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0604662538 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.531879864659E-01 A.U. after 13 cycles Convg = 0.9473D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.09D-03 Max=1.03D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.41D-03 Max=3.87D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.38D-04 Max=5.16D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.95D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.19D-05 Max=1.20D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.77D-06 Max=1.87D-05 LinEq1: Iter= 8 NonCon= 43 RMS=2.36D-07 Max=1.81D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.66D-08 Max=3.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.30D-09 Max=5.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222032 0.000006514 0.000109267 2 6 -0.000222845 -0.000006902 0.000111917 3 6 -0.012415833 -0.003688355 0.007111732 4 6 0.001237157 -0.002701667 0.001116322 5 6 0.001239304 0.002700314 0.001116039 6 6 -0.012404842 0.003682639 0.007104533 7 1 0.000347386 -0.000122512 0.000400982 8 1 0.000064077 -0.000030961 -0.000399944 9 1 -0.000428555 -0.000135078 0.000376306 10 1 0.000643263 0.000208509 -0.000526155 11 1 0.000643056 -0.000208344 -0.000526095 12 1 -0.000428715 0.000135800 0.000376327 13 1 0.000063960 0.000030996 -0.000399475 14 1 0.000348006 0.000122715 0.000401885 15 6 0.010081008 -0.002824745 -0.010204422 16 6 0.010089749 0.002829114 -0.010212313 17 6 0.001492158 0.000068488 -0.000045831 18 8 0.000694658 0.000000438 0.001924701 19 6 0.001490943 -0.000067842 -0.000042195 20 1 -0.000721958 0.000109683 0.000917123 21 1 -0.000722076 -0.000109726 0.000916359 22 8 -0.000432784 0.000301102 0.000186038 23 8 -0.000435083 -0.000300180 0.000186899 ------------------------------------------------------------------- Cartesian Forces: Max 0.012415833 RMS 0.003610491 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 = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 0.53056 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031017 0.760808 1.446781 2 6 0 -1.031012 -0.761049 1.446684 3 6 0 -1.485168 -1.368510 0.167943 4 6 0 -2.364787 -0.711322 -0.649877 5 6 0 -2.364844 0.711291 -0.649765 6 6 0 -1.485279 1.368421 0.168152 7 1 0 -1.744113 1.125752 2.240215 8 1 0 -0.016733 -1.147538 1.736598 9 1 0 -1.291336 -2.446914 0.052146 10 1 0 -2.951808 -1.246601 -1.410329 11 1 0 -2.951907 1.246641 -1.410135 12 1 0 -1.291480 2.446843 0.052477 13 1 0 -0.016711 1.147268 1.736646 14 1 0 -1.744186 -1.126096 2.240001 15 6 0 0.266734 0.689022 -1.130160 16 6 0 0.266799 -0.689062 -1.130130 17 6 0 1.364949 -1.139604 -0.230453 18 8 0 2.014222 0.000098 0.286790 19 6 0 1.364825 1.139712 -0.230502 20 1 0 -0.172360 1.363167 -1.868201 21 1 0 -0.172154 -1.363273 -1.868199 22 8 0 1.819750 2.219697 0.106126 23 8 0 1.820016 -2.219528 0.106178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521858 0.000000 3 C 2.525010 1.486756 0.000000 4 C 2.888267 2.485356 1.369108 0.000000 5 C 2.485368 2.888250 2.401677 1.422613 0.000000 6 C 1.486755 2.525004 2.736932 2.401674 1.369104 7 H 1.127487 2.167538 3.253107 3.480331 2.984806 8 H 2.180494 1.123470 2.160048 3.376226 3.829308 9 H 3.507457 2.203325 1.101787 2.158104 3.408718 10 H 3.985249 3.476743 2.157971 1.099729 2.180900 11 H 3.476755 3.985232 3.388314 2.180899 1.099730 12 H 2.203324 3.507453 3.822011 3.408709 2.158100 13 H 1.123472 2.180495 3.308524 3.829270 3.376205 14 H 2.167538 1.127488 2.102208 2.984724 3.480224 15 C 2.886163 3.229083 2.997945 3.019361 2.675160 16 C 3.229074 2.886081 2.283864 2.675142 3.019485 17 C 3.487883 2.949020 2.886916 3.777601 4.184853 18 O 3.346302 3.346363 3.759381 4.534223 4.534220 19 C 2.949052 3.487963 3.817381 4.184759 3.777534 20 H 3.476957 4.029645 3.651220 3.254928 2.591624 21 H 4.029697 3.476889 2.422789 2.591716 3.255195 22 O 3.471683 4.336909 4.878681 5.164568 4.511927 23 O 4.336820 3.471668 3.413544 4.512081 5.164707 6 7 8 9 10 6 C 0.000000 7 H 2.102220 0.000000 8 H 3.308580 2.899193 0.000000 9 H 3.822022 4.213857 2.479993 0.000000 10 H 3.388311 4.518081 4.304373 2.517291 0.000000 11 H 2.157967 3.846874 4.924355 4.305591 2.493241 12 H 1.101786 2.595449 4.169031 4.893757 4.305580 13 H 2.160040 1.799434 2.294806 4.168974 4.924312 14 H 3.253031 2.251848 1.799436 2.595446 3.846789 15 C 2.284020 3.948882 3.416374 3.695880 3.766184 16 C 2.998092 4.323950 2.916971 2.629753 3.278535 17 C 3.817443 4.571904 2.403830 2.974015 4.476376 18 O 3.759374 4.382699 2.746596 4.119421 5.394064 19 C 2.886923 3.971163 3.318087 4.472020 5.071470 20 H 2.422915 4.405208 4.395729 4.410959 3.840034 21 H 3.651463 5.054242 3.614590 2.472766 2.819527 22 O 3.413463 4.295599 4.167659 5.608834 6.089550 23 O 4.878749 5.333669 2.679753 3.120117 5.100655 11 12 13 14 15 11 H 0.000000 12 H 2.517288 0.000000 13 H 4.304357 2.479992 0.000000 14 H 4.517961 4.213799 2.899262 0.000000 15 C 3.278563 2.629942 2.917003 4.323939 0.000000 16 C 3.766354 3.696038 3.416269 3.948778 1.378085 17 C 5.071594 4.472054 3.317867 3.971152 2.315043 18 O 5.394059 4.119360 2.746410 4.382805 2.352888 19 C 4.476288 2.973992 2.403824 4.572005 1.489399 20 H 2.819448 2.473012 3.614659 5.054147 1.091778 21 H 3.840378 4.411221 4.395667 4.405093 2.224689 22 O 5.100451 3.119972 2.679793 5.333798 2.506636 23 O 6.089728 5.608860 4.167410 4.295618 3.521488 16 17 18 19 20 16 C 0.000000 17 C 1.489409 0.000000 18 O 2.352890 1.409970 0.000000 19 C 2.315039 2.279316 1.409975 0.000000 20 H 2.224692 3.362945 3.359031 2.257195 0.000000 21 H 1.091781 2.257194 3.359017 3.362929 2.726441 22 O 3.521486 3.406616 2.235415 1.219279 2.932595 23 O 2.506644 1.219279 2.235414 3.406618 4.550103 21 22 23 21 H 0.000000 22 O 4.550089 0.000000 23 O 2.932588 4.439225 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2114494 0.8729402 0.6716994 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7395043270 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.557845298226E-01 A.U. after 13 cycles Convg = 0.7731D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.23D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.10D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.77D-03 Max=8.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.99D-03 Max=3.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.66D-04 Max=4.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.07D-05 Max=9.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.05D-04 LinEq1: Iter= 7 NonCon= 70 RMS=1.62D-06 Max=1.65D-05 LinEq1: Iter= 8 NonCon= 37 RMS=2.27D-07 Max=2.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.79D-08 Max=4.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.60D-09 Max=6.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000564332 0.000030991 0.000440220 2 6 -0.000565026 -0.000031422 0.000442524 3 6 -0.014238859 -0.004340950 0.008487048 4 6 0.001095768 -0.002542003 0.001010089 5 6 0.001097638 0.002540648 0.001009376 6 6 -0.014228640 0.004336209 0.008480918 7 1 0.000477863 -0.000144947 0.000568420 8 1 0.000086730 -0.000019189 -0.000536622 9 1 -0.000721339 -0.000241394 0.000576801 10 1 0.000710195 0.000219183 -0.000601941 11 1 0.000710148 -0.000219038 -0.000601865 12 1 -0.000721400 0.000241312 0.000576826 13 1 0.000086585 0.000019256 -0.000536244 14 1 0.000478342 0.000145089 0.000569236 15 6 0.011748176 -0.002548569 -0.011945603 16 6 0.011755135 0.002552182 -0.011952361 17 6 0.002268063 0.000161184 -0.000586207 18 8 0.000766292 0.000000569 0.002652063 19 6 0.002266635 -0.000160243 -0.000582095 20 1 -0.000706378 0.000143381 0.000885693 21 1 -0.000706465 -0.000143149 0.000885537 22 8 -0.000546487 0.000451589 0.000378702 23 8 -0.000548642 -0.000450689 0.000379486 ------------------------------------------------------------------- Cartesian Forces: Max 0.014238859 RMS 0.004183973 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 = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 0.79579 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031808 0.760832 1.447471 2 6 0 -1.031804 -0.761073 1.447376 3 6 0 -1.501264 -1.373249 0.177422 4 6 0 -2.363535 -0.714180 -0.648719 5 6 0 -2.363590 0.714148 -0.648608 6 6 0 -1.501364 1.373156 0.177625 7 1 0 -1.737502 1.124021 2.248675 8 1 0 -0.015299 -1.147655 1.729126 9 1 0 -1.302482 -2.450533 0.060711 10 1 0 -2.942956 -1.244137 -1.418705 11 1 0 -2.943055 1.244179 -1.418510 12 1 0 -1.302626 2.450461 0.061041 13 1 0 -0.015279 1.147385 1.729178 14 1 0 -1.737570 -1.124364 2.248472 15 6 0 0.280073 0.685919 -1.143428 16 6 0 0.280145 -0.685955 -1.143405 17 6 0 1.367814 -1.139407 -0.231450 18 8 0 2.014828 0.000098 0.289191 19 6 0 1.367689 1.139516 -0.231494 20 1 0 -0.182306 1.367332 -1.859718 21 1 0 -0.182102 -1.367437 -1.859718 22 8 0 1.819279 2.220111 0.106522 23 8 0 1.819543 -2.219941 0.106575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521905 0.000000 3 C 2.527393 1.485912 0.000000 4 C 2.888454 2.483812 1.363962 0.000000 5 C 2.483821 2.888439 2.404820 1.428327 0.000000 6 C 1.485911 2.527387 2.746405 2.404818 1.363959 7 H 1.127759 2.166488 3.253038 3.487950 2.992362 8 H 2.180583 1.123437 2.160271 3.369905 3.825493 9 H 3.508452 2.202358 1.101670 2.155005 3.412373 10 H 3.985894 3.478545 2.154708 1.099755 2.182565 11 H 3.478554 3.985877 3.387727 2.182565 1.099756 12 H 2.202357 3.508449 3.830635 3.412365 2.155001 13 H 1.123438 2.180584 3.312053 3.825457 3.369885 14 H 2.166487 1.127760 2.099294 2.992290 3.487850 15 C 2.905065 3.244545 3.026216 3.032107 2.689721 16 C 3.244541 2.904995 2.321718 2.689712 3.032234 17 C 3.491112 2.952923 2.907484 3.778610 4.187250 18 O 3.346986 3.347049 3.776437 4.534305 4.534300 19 C 2.952949 3.491190 3.835635 4.187158 3.778540 20 H 3.467996 4.023509 3.660652 3.249149 2.579038 21 H 4.023559 3.467931 2.426966 2.579130 3.249411 22 O 3.472223 4.337513 4.893186 5.164918 4.509383 23 O 4.337420 3.472207 3.427778 4.509537 5.165054 6 7 8 9 10 6 C 0.000000 7 H 2.099304 0.000000 8 H 3.312103 2.897659 0.000000 9 H 3.830642 4.213534 2.477487 0.000000 10 H 3.387724 4.528904 4.299921 2.516986 0.000000 11 H 2.154705 3.862130 4.919374 4.304703 2.488315 12 H 1.101669 2.595053 4.169671 4.900994 4.304693 13 H 2.160264 1.799021 2.295039 4.169615 4.919333 14 H 3.252969 2.248386 1.799023 2.595058 3.862058 15 C 2.321851 3.971009 3.420643 3.713726 3.766803 16 C 3.026356 4.342018 2.924360 2.658635 3.282642 17 C 3.835687 4.573523 2.399359 2.989128 4.472502 18 O 3.776419 4.379813 2.740832 4.130659 5.389309 19 C 2.907478 3.974128 3.314790 4.483710 5.066846 20 H 2.427079 4.399629 4.385527 4.418024 3.825630 21 H 3.660883 5.050300 3.599434 2.473135 2.798573 22 O 3.427690 4.294289 4.164176 5.618043 6.083273 23 O 4.893242 5.331346 2.673783 3.130865 5.095102 11 12 13 14 15 11 H 0.000000 12 H 2.516982 0.000000 13 H 4.299905 2.477489 0.000000 14 H 4.528791 4.213479 2.897723 0.000000 15 C 3.282664 2.658814 2.924389 4.342004 0.000000 16 C 3.766978 3.713887 3.420547 3.970920 1.371874 17 C 5.066970 4.483743 3.314577 3.974122 2.312293 18 O 5.389303 4.130597 2.740650 4.379918 2.352047 19 C 4.472413 2.989102 2.399353 4.573622 1.490061 20 H 2.798494 2.473378 3.599507 5.050210 1.091416 21 H 3.825972 4.418284 4.385469 4.399522 2.223274 22 O 5.094899 3.130722 2.673828 5.331476 2.507045 23 O 6.083449 5.618066 4.163928 4.294306 3.518025 16 17 18 19 20 16 C 0.000000 17 C 1.490068 0.000000 18 O 2.352047 1.410023 0.000000 19 C 2.312289 2.278923 1.410027 0.000000 20 H 2.223275 3.367175 3.363709 2.259535 0.000000 21 H 1.091418 2.259534 3.363698 3.367162 2.734768 22 O 3.518021 3.406524 2.236082 1.218964 2.932521 23 O 2.507052 1.218964 2.236081 3.406526 4.554365 21 22 23 21 H 0.000000 22 O 4.554352 0.000000 23 O 2.932517 4.440052 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2078713 0.8696775 0.6701622 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3730742407 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.585887286192E-01 A.U. after 12 cycles Convg = 0.4879D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.62D-01 Max=4.13D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.03D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.47D-03 Max=8.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.63D-03 Max=2.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.94D-04 Max=3.93D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=7.13D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.30D-06 Max=9.03D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.47D-06 Max=1.27D-05 LinEq1: Iter= 8 NonCon= 31 RMS=2.12D-07 Max=2.35D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.62D-08 Max=4.54D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=4.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.31 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 -0.000944004 0.000056219 0.000833767 2 6 -0.000944701 -0.000056759 0.000835853 3 6 -0.014355213 -0.004361333 0.008834758 4 6 0.000808520 -0.002030630 0.000748021 5 6 0.000810468 0.002029493 0.000747189 6 6 -0.014346784 0.004357105 0.008829778 7 1 0.000568667 -0.000141585 0.000680880 8 1 0.000093407 0.000002499 -0.000625316 9 1 -0.000995070 -0.000321517 0.000745184 10 1 0.000683466 0.000202674 -0.000583942 11 1 0.000683472 -0.000202548 -0.000583922 12 1 -0.000994954 0.000321343 0.000745121 13 1 0.000093280 -0.000002438 -0.000624979 14 1 0.000569082 0.000141697 0.000681609 15 6 0.011991800 -0.001907497 -0.012242555 16 6 0.011996871 0.001910483 -0.012247776 17 6 0.002945694 0.000224796 -0.001247654 18 8 0.000691698 0.000000565 0.003140692 19 6 0.002944076 -0.000223736 -0.001243586 20 1 -0.000541600 0.000133133 0.000720795 21 1 -0.000541758 -0.000132943 0.000720735 22 8 -0.000607208 0.000537431 0.000567369 23 8 -0.000609207 -0.000536452 0.000567978 ------------------------------------------------------------------- Cartesian Forces: Max 0.014355213 RMS 0.004267519 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= -0.0029970531 Current lowest Hessian eigenvalue = 0.0000004843 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 = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 1.06102 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033028 0.760876 1.448595 2 6 0 -1.033025 -0.761118 1.448502 3 6 0 -1.517081 -1.377866 0.187068 4 6 0 -2.362644 -0.716380 -0.647904 5 6 0 -2.362697 0.716347 -0.647794 6 6 0 -1.517173 1.377768 0.187265 7 1 0 -1.729934 1.122464 2.258424 8 1 0 -0.013790 -1.147497 1.720669 9 1 0 -1.317083 -2.454954 0.071346 10 1 0 -2.934657 -1.241897 -1.426485 11 1 0 -2.934755 1.241940 -1.426290 12 1 0 -1.317225 2.454879 0.071675 13 1 0 -0.013772 1.147227 1.720726 14 1 0 -1.729997 -1.122806 2.258231 15 6 0 0.293341 0.683643 -1.156718 16 6 0 0.293418 -0.683677 -1.156699 17 6 0 1.371392 -1.139157 -0.233187 18 8 0 2.015345 0.000099 0.291931 19 6 0 1.371265 1.139267 -0.233227 20 1 0 -0.189546 1.370833 -1.853214 21 1 0 -0.189344 -1.370936 -1.853215 22 8 0 1.818772 2.220574 0.107066 23 8 0 1.819034 -2.220403 0.107119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521994 0.000000 3 C 2.529817 1.485229 0.000000 4 C 2.888853 2.482903 1.360044 0.000000 5 C 2.482911 2.888838 2.407860 1.432727 0.000000 6 C 1.485228 2.529812 2.755634 2.407859 1.360042 7 H 1.127940 2.165534 3.253840 3.496915 3.001904 8 H 2.180541 1.123478 2.159835 3.363497 3.821112 9 H 3.509852 2.201438 1.101594 2.152477 3.415790 10 H 3.986649 3.480359 2.152106 1.099797 2.183624 11 H 3.480366 3.986633 3.387640 2.183624 1.099798 12 H 2.201436 3.509851 3.839687 3.415784 2.152473 13 H 1.123479 2.180542 3.314837 3.821078 3.363479 14 H 2.165534 1.127940 2.097643 3.001841 3.496824 15 C 2.924530 3.260944 3.055030 3.045195 2.704554 16 C 3.260943 2.924470 2.359135 2.704553 3.045324 17 C 3.495676 2.958414 2.928630 3.780708 4.190252 18 O 3.348020 3.348085 3.793128 4.534691 4.534683 19 C 2.958434 3.495753 3.854238 4.190162 3.780635 20 H 3.462001 4.019701 3.671573 3.245240 2.569820 21 H 4.019748 3.461938 2.434274 2.569912 3.245498 22 O 3.473209 4.338511 4.907452 5.165260 4.507460 23 O 4.338415 3.473193 3.441791 4.507613 5.165392 6 7 8 9 10 6 C 0.000000 7 H 2.097653 0.000000 8 H 3.314883 2.896041 0.000000 9 H 3.839691 4.213274 2.475537 0.000000 10 H 3.387638 4.540938 4.294758 2.516257 0.000000 11 H 2.152104 3.878529 4.913736 4.304277 2.483837 12 H 1.101594 2.593748 4.170760 4.909833 4.304268 13 H 2.159829 1.798595 2.294724 4.170705 4.913697 14 H 3.253777 2.245271 1.798596 2.593758 3.878469 15 C 2.359250 3.993671 3.424436 3.735291 3.768348 16 C 3.055165 4.361097 2.930658 2.690582 3.287075 17 C 3.854283 4.576164 2.395068 3.008647 4.469516 18 O 3.793101 4.376519 2.734165 4.144999 5.384981 19 C 2.928612 3.978196 3.311401 4.498712 5.063079 20 H 2.434379 4.397733 4.375559 4.428534 3.813671 21 H 3.671793 5.049361 3.585163 2.480086 2.781275 22 O 3.441698 4.292726 4.160036 5.629869 6.077464 23 O 4.907498 5.328983 2.667193 3.145080 5.089891 11 12 13 14 15 11 H 0.000000 12 H 2.516252 0.000000 13 H 4.294743 2.475542 0.000000 14 H 4.540833 4.213222 2.896100 0.000000 15 C 3.287092 2.690752 2.930685 4.361082 0.000000 16 C 3.768525 3.735453 3.424347 3.993594 1.367320 17 C 5.063203 4.498744 3.311194 3.978196 2.310347 18 O 5.384975 4.144935 2.733986 4.376625 2.351832 19 C 4.469424 3.008617 2.395062 4.576261 1.490755 20 H 2.781197 2.480325 3.585239 5.049278 1.091108 21 H 3.814010 4.428790 4.375503 4.397633 2.222474 22 O 5.089688 3.144937 2.667244 5.329115 2.507238 23 O 6.077638 5.629889 4.159789 4.292741 3.515467 16 17 18 19 20 16 C 0.000000 17 C 1.490760 0.000000 18 O 2.351832 1.410080 0.000000 19 C 2.310342 2.278424 1.410083 0.000000 20 H 2.222475 3.370618 3.367804 2.261440 0.000000 21 H 1.091109 2.261440 3.367795 3.370606 2.741769 22 O 3.515463 3.406422 2.236812 1.218723 2.932251 23 O 2.507244 1.218723 2.236811 3.406424 4.557881 21 22 23 21 H 0.000000 22 O 4.557870 0.000000 23 O 2.932250 4.440977 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2040579 0.8661357 0.6685158 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9677490423 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.613616887624E-01 A.U. after 13 cycles Convg = 0.3542D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.97D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.17D-03 Max=8.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.36D-03 Max=2.16D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.29D-04 Max=3.23D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.43D-05 Max=5.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.29D-06 Max=7.76D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.32D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 25 RMS=1.93D-07 Max=2.35D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.28D-08 Max=4.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.45D-09 Max=4.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 93.81 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 -0.001287843 0.000070629 0.001197248 2 6 -0.001288486 -0.000071254 0.001199080 3 6 -0.013597905 -0.003970885 0.008551312 4 6 0.000547437 -0.001489579 0.000481569 5 6 0.000549319 0.001488671 0.000480606 6 6 -0.013591203 0.003967277 0.008547384 7 1 0.000614057 -0.000118066 0.000731252 8 1 0.000084347 0.000026607 -0.000666240 9 1 -0.001204966 -0.000361760 0.000862698 10 1 0.000604549 0.000171587 -0.000514399 11 1 0.000604601 -0.000171488 -0.000514430 12 1 -0.001204756 0.000361523 0.000862597 13 1 0.000084241 -0.000026549 -0.000665957 14 1 0.000614406 0.000118146 0.000731873 15 6 0.011461313 -0.001313913 -0.011681290 16 6 0.011464766 0.001316321 -0.011685152 17 6 0.003449295 0.000249026 -0.001864411 18 8 0.000536824 0.000000519 0.003364582 19 6 0.003447704 -0.000247936 -0.001860727 20 1 -0.000331651 0.000105861 0.000507913 21 1 -0.000331824 -0.000105708 0.000507906 22 8 -0.000611230 0.000555848 0.000713094 23 8 -0.000612994 -0.000554878 0.000713492 ------------------------------------------------------------------- Cartesian Forces: Max 0.013597905 RMS 0.004087087 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 = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 1.32625 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034696 0.760928 1.450163 2 6 0 -1.034694 -0.761171 1.450072 3 6 0 -1.532620 -1.382184 0.196761 4 6 0 -2.362017 -0.718052 -0.647376 5 6 0 -2.362068 0.718018 -0.647266 6 6 0 -1.532705 1.382082 0.196955 7 1 0 -1.721640 1.121240 2.269151 8 1 0 -0.012332 -1.147048 1.711429 9 1 0 -1.334944 -2.459967 0.083896 10 1 0 -2.927097 -1.239946 -1.433492 11 1 0 -2.927194 1.239990 -1.433298 12 1 0 -1.335083 2.459888 0.084224 13 1 0 -0.012316 1.146779 1.711490 14 1 0 -1.721699 -1.121581 2.268966 15 6 0 0.306490 0.681975 -1.169877 16 6 0 0.306570 -0.682005 -1.169862 17 6 0 1.375660 -1.138878 -0.235673 18 8 0 2.015750 0.000099 0.294921 19 6 0 1.375531 1.138990 -0.235710 20 1 0 -0.194050 1.373676 -1.848830 21 1 0 -0.193851 -1.373778 -1.848831 22 8 0 1.818258 2.221059 0.107744 23 8 0 1.818519 -2.220888 0.107797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522099 0.000000 3 C 2.532168 1.484714 0.000000 4 C 2.889434 2.482526 1.357033 0.000000 5 C 2.482533 2.889421 2.410646 1.436069 0.000000 6 C 1.484714 2.532163 2.764266 2.410646 1.357032 7 H 1.128033 2.164776 3.255405 3.507022 3.013010 8 H 2.180335 1.123580 2.158885 3.356936 3.816173 9 H 3.511552 2.200567 1.101558 2.150327 3.418942 10 H 3.987498 3.482148 2.150005 1.099849 2.184268 11 H 3.482154 3.987484 3.387880 2.184268 1.099849 12 H 2.200565 3.511552 3.848793 3.418938 2.150324 13 H 1.123581 2.180337 3.316833 3.816141 3.356919 14 H 2.164776 1.128033 2.097069 3.012954 3.506937 15 C 2.944422 3.278044 3.083955 3.058433 2.719489 16 C 3.278045 2.944369 2.395940 2.719494 3.058562 17 C 3.501589 2.965503 2.950303 3.783758 4.193815 18 O 3.349428 3.349495 3.809366 4.535252 4.535242 19 C 2.965517 3.501665 3.873073 4.193727 3.783682 20 H 3.459118 4.018334 3.683881 3.243285 2.563971 21 H 4.018377 3.459056 2.444754 2.564063 3.243537 22 O 3.474682 4.339916 4.921348 5.165586 4.506029 23 O 4.339817 3.474665 3.455643 4.506183 5.165713 6 7 8 9 10 6 C 0.000000 7 H 2.097077 0.000000 8 H 3.316876 2.894463 0.000000 9 H 3.848796 4.213064 2.474252 0.000000 10 H 3.387878 4.553888 4.288941 2.515128 0.000000 11 H 2.150004 3.895586 4.907513 4.304279 2.479936 12 H 1.101558 2.591392 4.172225 4.919855 4.304270 13 H 2.158880 1.798173 2.293828 4.172172 4.907475 14 H 3.255346 2.242821 1.798174 2.591406 3.895535 15 C 2.396041 4.016612 3.427666 3.760059 3.770856 16 C 3.084084 4.380883 2.935950 2.725366 3.292020 17 C 3.873112 4.579907 2.391192 3.032288 4.467516 18 O 3.809332 4.372942 2.726823 4.162164 5.381158 19 C 2.950276 3.983354 3.308094 4.516782 5.060299 20 H 2.444852 4.399434 4.366064 4.442283 3.804348 21 H 3.684092 5.051439 3.572088 2.493458 2.767860 22 O 3.455545 4.290939 4.155359 5.644045 6.072261 23 O 4.921386 5.326724 2.660223 3.162603 5.085143 11 12 13 14 15 11 H 0.000000 12 H 2.515123 0.000000 13 H 4.288926 2.474259 0.000000 14 H 4.553789 4.213015 2.894517 0.000000 15 C 3.292034 2.725528 2.935975 4.380868 0.000000 16 C 3.771034 3.760219 3.427583 4.016545 1.363980 17 C 5.060423 4.516811 3.307893 3.983359 2.308975 18 O 5.381150 4.162096 2.726645 4.373048 2.352054 19 C 4.467423 3.032253 2.391185 4.580002 1.491436 20 H 2.767782 2.493694 3.572168 5.051362 1.090856 21 H 3.804684 4.442534 4.366011 4.399338 2.222035 22 O 5.084940 3.162459 2.660278 5.326858 2.507296 23 O 6.072433 5.644061 4.155114 4.290952 3.513587 16 17 18 19 20 16 C 0.000000 17 C 1.491441 0.000000 18 O 2.352053 1.410147 0.000000 19 C 2.308971 2.277869 1.410150 0.000000 20 H 2.222036 3.373306 3.371290 2.262923 0.000000 21 H 1.090857 2.262923 3.371283 3.373296 2.747454 22 O 3.513582 3.406318 2.237566 1.218540 2.931829 23 O 2.507301 1.218540 2.237565 3.406320 4.560670 21 22 23 21 H 0.000000 22 O 4.560660 0.000000 23 O 2.931829 4.441947 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001049 0.8623513 0.6667846 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5320831116 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.639846265004E-01 A.U. after 13 cycles Convg = 0.2298D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.92D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.90D-03 Max=8.05D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.84D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.74D-04 Max=2.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=4.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.43D-06 Max=7.66D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.18D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.76D-07 Max=2.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.96D-08 Max=3.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.78D-09 Max=4.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.55 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 -0.001562393 0.000071806 0.001479482 2 6 -0.001562933 -0.000072478 0.001481033 3 6 -0.012481035 -0.003387226 0.007954655 4 6 0.000358489 -0.001049592 0.000265482 5 6 0.000360229 0.001048895 0.000264435 6 6 -0.012475853 0.003384218 0.007951616 7 1 0.000616627 -0.000085229 0.000728278 8 1 0.000062423 0.000047152 -0.000665781 9 1 -0.001332828 -0.000362057 0.000926089 10 1 0.000504639 0.000135380 -0.000425687 11 1 0.000504727 -0.000135312 -0.000425763 12 1 -0.001332578 0.000361791 0.000925976 13 1 0.000062339 -0.000047099 -0.000665557 14 1 0.000616911 0.000085278 0.000728782 15 6 0.010593473 -0.000884508 -0.010705525 16 6 0.010595658 0.000886440 -0.010708221 17 6 0.003751917 0.000238898 -0.002326571 18 8 0.000367873 0.000000451 0.003339662 19 6 0.003750511 -0.000237839 -0.002323435 20 1 -0.000140069 0.000076388 0.000304797 21 1 -0.000140238 -0.000076265 0.000304825 22 8 -0.000558200 0.000521050 0.000795621 23 8 -0.000559690 -0.000520143 0.000795809 ------------------------------------------------------------------- Cartesian Forces: Max 0.012481035 RMS 0.003788356 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 = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 1.59150 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036814 0.760976 1.452156 2 6 0 -1.036812 -0.761219 1.452068 3 6 0 -1.547900 -1.386091 0.206433 4 6 0 -2.361579 -0.719319 -0.647078 5 6 0 -2.361628 0.719284 -0.646971 6 6 0 -1.547979 1.385985 0.206623 7 1 0 -1.712935 1.120429 2.280498 8 1 0 -0.011074 -1.146336 1.701677 9 1 0 -1.355611 -2.465307 0.098084 10 1 0 -2.920390 -1.238323 -1.439637 11 1 0 -2.920486 1.238369 -1.439444 12 1 0 -1.355746 2.465225 0.098411 13 1 0 -0.011059 1.146068 1.701740 14 1 0 -1.712991 -1.120770 2.280320 15 6 0 0.319508 0.680728 -1.182802 16 6 0 0.319590 -0.680757 -1.182790 17 6 0 1.380543 -1.138597 -0.238838 18 8 0 2.016046 0.000099 0.298039 19 6 0 1.380412 1.138710 -0.238870 20 1 0 -0.196043 1.375907 -1.846486 21 1 0 -0.195846 -1.376008 -1.846487 22 8 0 1.817779 2.221539 0.108527 23 8 0 1.818038 -2.221368 0.108580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522195 0.000000 3 C 2.534350 1.484345 0.000000 4 C 2.890167 2.482574 1.354673 0.000000 5 C 2.482580 2.890154 2.413101 1.438604 0.000000 6 C 1.484345 2.534346 2.772076 2.413102 1.354672 7 H 1.128049 2.164264 3.257549 3.517970 3.025193 8 H 2.179964 1.123726 2.157561 3.350204 3.810747 9 H 3.513409 2.199731 1.101554 2.148421 3.421813 10 H 3.988424 3.483884 2.148281 1.099902 2.184665 11 H 3.483888 3.988410 3.388317 2.184665 1.099902 12 H 2.199730 3.513410 3.857619 3.421809 2.148418 13 H 1.123726 2.179966 3.318079 3.810717 3.350188 14 H 2.164264 1.128050 2.097298 3.025143 3.517892 15 C 2.964634 3.295657 3.112704 3.071703 2.734427 16 C 3.295659 2.964587 2.432068 2.734436 3.071831 17 C 3.508768 2.974084 2.972422 3.787602 4.197873 18 O 3.351249 3.351317 3.825130 4.535902 4.535890 19 C 2.974094 3.508843 3.892034 4.197786 3.787523 20 H 3.459202 4.019286 3.697381 3.243162 2.561201 21 H 4.019326 3.459141 2.458177 2.561293 3.243409 22 O 3.476677 4.341732 4.934812 5.165910 4.504996 23 O 4.341630 3.476660 3.469409 4.505149 5.166034 6 7 8 9 10 6 C 0.000000 7 H 2.097304 0.000000 8 H 3.318119 2.893024 0.000000 9 H 3.857621 4.212851 2.473656 0.000000 10 H 3.388315 4.567391 4.282574 2.513685 0.000000 11 H 2.148279 3.912807 4.900830 4.304654 2.476692 12 H 1.101555 2.587965 4.173965 4.930532 4.304646 13 H 2.157558 1.797776 2.292404 4.173914 4.900793 14 H 3.257494 2.241199 1.797777 2.587982 3.912763 15 C 2.432159 4.039629 3.430403 3.787378 3.774342 16 C 3.112829 4.401112 2.940451 2.762527 3.297623 17 C 3.892067 4.584741 2.387939 3.059446 4.466529 18 O 3.825089 4.369276 2.719141 4.181660 5.377881 19 C 2.972387 3.989529 3.305056 4.537433 5.058560 20 H 2.458270 4.404341 4.357222 4.458798 3.797604 21 H 3.697585 5.056260 3.560388 2.512565 2.758192 22 O 3.469308 4.289037 4.150351 5.660127 6.067759 23 O 4.934843 5.324716 2.653168 3.183028 5.080950 11 12 13 14 15 11 H 0.000000 12 H 2.513680 0.000000 13 H 4.282560 2.473666 0.000000 14 H 4.567300 4.212804 2.893075 0.000000 15 C 3.297634 2.762681 2.940476 4.401098 0.000000 16 C 3.774521 3.787535 3.430325 4.039570 1.361485 17 C 5.058682 4.537460 3.304859 3.989539 2.307987 18 O 5.377872 4.181587 2.718966 4.369382 2.352527 19 C 4.466434 3.059405 2.387931 4.584835 1.492070 20 H 2.758114 2.512797 3.560471 5.056190 1.090661 21 H 3.797935 4.459043 4.357170 4.404249 2.221764 22 O 5.080747 3.182882 2.653227 5.324852 2.507278 23 O 6.067929 5.660138 4.150106 4.289048 3.512182 16 17 18 19 20 16 C 0.000000 17 C 1.492074 0.000000 18 O 2.352526 1.410223 0.000000 19 C 2.307983 2.277307 1.410225 0.000000 20 H 2.221764 3.375334 3.374191 2.264045 0.000000 21 H 1.090662 2.264046 3.374186 3.375327 2.751915 22 O 3.512177 3.406222 2.238307 1.218398 2.931321 23 O 2.507283 1.218398 2.238307 3.406224 4.562805 21 22 23 21 H 0.000000 22 O 4.562797 0.000000 23 O 2.931323 4.442907 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1960975 0.8583592 0.6649867 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0741730284 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.664090309043E-01 A.U. after 12 cycles Convg = 0.9946D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.88D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.66D-03 Max=7.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.16D-03 Max=1.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.27D-04 Max=2.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.20D-05 Max=3.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.70D-06 Max=7.45D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.07D-06 Max=9.95D-06 LinEq1: Iter= 8 NonCon= 21 RMS=1.63D-07 Max=2.25D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.73D-08 Max=3.46D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.24D-09 Max=3.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001764310 0.000063294 0.001667335 2 6 -0.001764724 -0.000063983 0.001668605 3 6 -0.011284486 -0.002770019 0.007250420 4 6 0.000231496 -0.000730565 0.000110273 5 6 0.000233053 0.000730047 0.000109195 6 6 -0.011280551 0.002767533 0.007248095 7 1 0.000585067 -0.000053479 0.000688834 8 1 0.000032084 0.000060766 -0.000633966 9 1 -0.001381785 -0.000331615 0.000941934 10 1 0.000405154 0.000100656 -0.000338699 11 1 0.000405273 -0.000100617 -0.000338809 12 1 -0.001381528 0.000331347 0.000941825 13 1 0.000032018 -0.000060720 -0.000633797 14 1 0.000585292 0.000053500 0.000689228 15 6 0.009638381 -0.000602355 -0.009602690 16 6 0.009639657 0.000603932 -0.009604465 17 6 0.003863658 0.000206487 -0.002592369 18 8 0.000235303 0.000000374 0.003114730 19 6 0.003862513 -0.000205497 -0.002589871 20 1 0.000008395 0.000050629 0.000139039 21 1 0.000008232 -0.000050528 0.000139096 22 8 -0.000453491 0.000453842 0.000813034 23 8 -0.000454702 -0.000453031 0.000813023 ------------------------------------------------------------------- Cartesian Forces: Max 0.011284486 RMS 0.003454004 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 = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 1.85677 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039381 0.761009 1.454539 2 6 0 -1.039380 -0.761254 1.454452 3 6 0 -1.562958 -1.389542 0.216055 4 6 0 -2.361279 -0.720288 -0.646960 5 6 0 -2.361326 0.720252 -0.646854 6 6 0 -1.563033 1.389433 0.216242 7 1 0 -1.704156 1.120021 2.292144 8 1 0 -0.010167 -1.145424 1.691700 9 1 0 -1.378491 -2.470716 0.113569 10 1 0 -2.914550 -1.237032 -1.444933 11 1 0 -2.914644 1.237078 -1.444741 12 1 0 -1.378622 2.470630 0.113893 13 1 0 -0.010154 1.145156 1.691766 14 1 0 -1.704210 -1.120362 2.291973 15 6 0 0.332420 0.679769 -1.195452 16 6 0 0.332503 -0.679795 -1.195441 17 6 0 1.385929 -1.138332 -0.242549 18 8 0 2.016266 0.000100 0.301145 19 6 0 1.385798 1.138447 -0.242578 20 1 0 -0.195866 1.377599 -1.845973 21 1 0 -0.195673 -1.377699 -1.845973 22 8 0 1.817389 2.221993 0.109375 23 8 0 1.817647 -2.221820 0.109428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522263 0.000000 3 C 2.536306 1.484085 0.000000 4 C 2.891013 2.482948 1.352779 0.000000 5 C 2.482953 2.891002 2.415209 1.440540 0.000000 6 C 1.484084 2.536302 2.778975 2.415210 1.352779 7 H 1.128006 2.163990 3.260060 3.529431 3.037993 8 H 2.179453 1.123900 2.155988 3.343322 3.804935 9 H 3.515287 2.198914 1.101576 2.146689 3.424396 10 H 3.989407 3.485550 2.146844 1.099951 2.184937 11 H 3.485553 3.989394 3.388868 2.184937 1.099951 12 H 2.198913 3.515288 3.865920 3.424393 2.146687 13 H 1.123901 2.179454 3.318677 3.804906 3.343306 14 H 2.163990 1.128007 2.098057 3.037948 3.529358 15 C 2.985111 3.313664 3.141155 3.084966 2.749339 16 C 3.313666 2.985068 2.467557 2.749352 3.085093 17 C 3.517064 2.983978 2.994889 3.792081 4.202347 18 O 3.353548 3.353617 3.840468 4.536603 4.536588 19 C 2.983984 3.517138 3.911040 4.202262 3.792000 20 H 3.461947 4.022314 3.711868 3.244653 2.561095 21 H 4.022350 3.461886 2.474181 2.561186 3.244894 22 O 3.479235 4.343975 4.947859 5.166268 4.504305 23 O 4.343870 3.479217 3.483181 4.504459 5.166389 6 7 8 9 10 6 C 0.000000 7 H 2.098063 0.000000 8 H 3.318714 2.891777 0.000000 9 H 3.865921 4.212557 2.473703 0.000000 10 H 3.388867 4.581102 4.275780 2.512047 0.000000 11 H 2.146842 3.929796 4.893829 4.305326 2.474110 12 H 1.101576 2.583582 4.175881 4.941346 4.305319 13 H 2.155985 1.797423 2.290580 4.175833 4.893793 14 H 3.260009 2.240384 1.797424 2.583600 3.929758 15 C 2.467639 4.062609 3.432833 3.816583 3.778780 16 C 3.141276 4.421603 2.944456 2.801500 3.303954 17 C 3.911069 4.590584 2.385468 3.089350 4.466496 18 O 3.840421 4.365758 2.711513 4.202914 5.375149 19 C 2.994847 3.996620 3.302456 4.560064 5.057820 20 H 2.474271 4.411949 4.349167 4.477491 3.793200 21 H 3.712065 5.063412 3.550141 2.536444 2.751893 22 O 3.483077 4.287202 4.145264 5.677603 6.063989 23 O 4.947884 5.323087 2.646341 3.205817 5.077355 11 12 13 14 15 11 H 0.000000 12 H 2.512042 0.000000 13 H 4.275767 2.473715 0.000000 14 H 4.581016 4.212513 2.891824 0.000000 15 C 3.303962 2.801647 2.944480 4.421590 0.000000 16 C 3.778957 3.816737 3.432758 4.062555 1.359564 17 C 5.057941 4.560087 3.302263 3.996634 2.307249 18 O 5.375138 4.202838 2.711339 4.365864 2.353102 19 C 4.466399 3.089304 2.385459 4.590677 1.492634 20 H 2.751815 2.536671 3.550227 5.063349 1.090518 21 H 3.793527 4.477731 4.349116 4.411859 2.221539 22 O 5.077151 3.205670 2.646403 5.323225 2.507221 23 O 6.064157 5.677609 4.145019 4.287212 3.511101 16 17 18 19 20 16 C 0.000000 17 C 1.492637 0.000000 18 O 2.353101 1.410303 0.000000 19 C 2.307245 2.276779 1.410305 0.000000 20 H 2.221539 3.376826 3.376558 2.264890 0.000000 21 H 1.090519 2.264891 3.376554 3.376820 2.755297 22 O 3.511098 3.406140 2.239004 1.218283 2.930799 23 O 2.507225 1.218284 2.239003 3.406141 4.564389 21 22 23 21 H 0.000000 22 O 4.564382 0.000000 23 O 2.930801 4.443814 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1920983 0.8541857 0.6631309 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6001690885 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.686232631717E-01 A.U. after 12 cycles Convg = 0.7942D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.57D-01 Max=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.85D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.43D-03 Max=7.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.14D-03 Max=1.39D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.90D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.70D-05 Max=3.42D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=7.13D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.78D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.57D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.57D-08 Max=3.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.79D-09 Max=3.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001906888 0.000050761 0.001771467 2 6 -0.001907172 -0.000051435 0.001772468 3 6 -0.010143317 -0.002209350 0.006547962 4 6 0.000144117 -0.000511623 0.000012760 5 6 0.000145485 0.000511245 0.000011708 6 6 -0.010140359 0.002207290 0.006546191 7 1 0.000530653 -0.000028894 0.000630021 8 1 -0.000001952 0.000066854 -0.000581930 9 1 -0.001367404 -0.000283297 0.000921119 10 1 0.000318502 0.000071368 -0.000264046 11 1 0.000318642 -0.000071350 -0.000264176 12 1 -0.001367165 0.000283045 0.000921020 13 1 -0.000002002 -0.000066814 -0.000581809 14 1 0.000530827 0.000028893 0.000630322 15 6 0.008718863 -0.000421081 -0.008531181 16 6 0.008719504 0.000422408 -0.008532248 17 6 0.003818417 0.000164195 -0.002674295 18 8 0.000165777 0.000000297 0.002754617 19 6 0.003817560 -0.000163297 -0.002672442 20 1 0.000113251 0.000030143 0.000015602 21 1 0.000113100 -0.000030061 0.000015681 22 8 -0.000308750 0.000372701 0.000775685 23 8 -0.000309689 -0.000371999 0.000775503 ------------------------------------------------------------------- Cartesian Forces: Max 0.010143317 RMS 0.003125663 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.12207 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042402 0.761025 1.457272 2 6 0 -1.042401 -0.761270 1.457186 3 6 0 -1.577845 -1.392545 0.225625 4 6 0 -2.361091 -0.721038 -0.646968 5 6 0 -2.361136 0.721002 -0.646863 6 6 0 -1.577915 1.392434 0.225810 7 1 0 -1.695614 1.119942 2.303852 8 1 0 -0.009750 -1.144388 1.681761 9 1 0 -1.402978 -2.475979 0.129997 10 1 0 -2.909500 -1.236041 -1.449467 11 1 0 -2.909591 1.236087 -1.449278 12 1 0 -1.403105 2.475888 0.130320 13 1 0 -0.009738 1.144121 1.681828 14 1 0 -1.695664 -1.120284 2.303686 15 6 0 0.345268 0.679008 -1.207830 16 6 0 0.345352 -0.679032 -1.207821 17 6 0 1.391698 -1.138098 -0.246654 18 8 0 2.016472 0.000100 0.304105 19 6 0 1.391565 1.138214 -0.246681 20 1 0 -0.193856 1.378831 -1.847052 21 1 0 -0.193666 -1.378930 -1.847052 22 8 0 1.817145 2.222403 0.110243 23 8 0 1.817402 -2.222230 0.110296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522295 0.000000 3 C 2.538015 1.483898 0.000000 4 C 2.891933 2.483551 1.351227 0.000000 5 C 2.483555 2.891923 2.416995 1.442040 0.000000 6 C 1.483897 2.538012 2.784979 2.416996 1.351227 7 H 1.127921 2.163906 3.262743 3.541102 3.051032 8 H 2.178844 1.124091 2.154260 3.336316 3.798840 9 H 3.517082 2.198107 1.101613 2.145104 3.426698 10 H 3.990422 3.487134 2.145631 1.099994 2.185153 11 H 3.487136 3.990410 3.389478 2.185153 1.099994 12 H 2.198105 3.517083 3.873551 3.426697 2.145102 13 H 1.124092 2.178846 3.318759 3.798811 3.336301 14 H 2.163907 1.127921 2.099130 3.050991 3.541034 15 C 3.005848 3.332017 3.169304 3.098237 2.764248 16 C 3.332018 3.005808 2.502509 2.764263 3.098361 17 C 3.526311 2.994980 3.017610 3.797053 4.207158 18 O 3.356413 3.356483 3.855480 4.537360 4.537344 19 C 2.994983 3.526385 3.930040 4.207074 3.796969 20 H 3.467027 4.027165 3.727190 3.247547 2.563259 21 H 4.027197 3.466965 2.492414 2.563348 3.247783 22 O 3.482401 4.346673 4.960556 5.166708 4.503936 23 O 4.346566 3.482383 3.497053 4.504090 5.166825 6 7 8 9 10 6 C 0.000000 7 H 2.099134 0.000000 8 H 3.318795 2.890731 0.000000 9 H 3.873551 4.212117 2.474306 0.000000 10 H 3.389477 4.594735 4.268670 2.510331 0.000000 11 H 2.145630 3.946292 4.886630 4.306208 2.472129 12 H 1.101613 2.578448 4.177895 4.951867 4.306202 13 H 2.154258 1.797130 2.288508 4.177848 4.886594 14 H 3.262696 2.240227 1.797131 2.578468 3.946258 15 C 2.502585 4.085527 3.435192 3.847088 3.784087 16 C 3.169420 4.442263 2.948277 2.841730 3.310998 17 C 3.930065 4.597317 2.383879 3.121218 4.467287 18 O 3.855430 4.362638 2.704322 4.225389 5.372919 19 C 3.017563 4.004526 3.300430 4.584075 5.057958 20 H 2.492501 4.421799 4.342010 4.497806 3.790824 21 H 3.727380 5.072496 3.541378 2.564113 2.748498 22 O 3.496947 4.285652 4.140349 5.695996 6.060916 23 O 4.960576 5.321944 2.640025 3.230422 5.074350 11 12 13 14 15 11 H 0.000000 12 H 2.510326 0.000000 13 H 4.268657 2.474319 0.000000 14 H 4.594654 4.212074 2.890776 0.000000 15 C 3.311003 2.841871 2.948301 4.442252 0.000000 16 C 3.784262 3.847238 3.435119 4.085478 1.358040 17 C 5.058077 4.584095 3.300240 4.004542 2.306675 18 O 5.372905 4.225308 2.704150 4.362744 2.353675 19 C 4.467187 3.121166 2.383869 4.597409 1.493123 20 H 2.748420 2.564336 3.541466 5.072439 1.090419 21 H 3.791146 4.498040 4.341959 4.421710 2.221298 22 O 5.074146 3.230273 2.640089 5.322084 2.507151 23 O 6.061081 5.695997 4.140105 4.285660 3.510245 16 17 18 19 20 16 C 0.000000 17 C 1.493125 0.000000 18 O 2.353674 1.410381 0.000000 19 C 2.306672 2.276312 1.410382 0.000000 20 H 2.221298 3.377897 3.378450 2.265534 0.000000 21 H 1.090419 2.265535 3.378448 3.377893 2.757761 22 O 3.510242 3.406076 2.239631 1.218187 2.930315 23 O 2.507155 1.218187 2.239630 3.406076 4.565525 21 22 23 21 H 0.000000 22 O 4.565519 0.000000 23 O 2.930317 4.444634 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1881466 0.8498467 0.6612182 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1139130132 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.706335612519E-01 A.U. after 12 cycles Convg = 0.6723D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.82D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.23D-03 Max=7.10D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.12D-03 Max=1.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.76D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.24D-05 Max=3.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.58D-06 Max=6.75D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.21D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.56D-07 Max=2.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.42D-08 Max=2.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=3.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002008145 0.000038898 0.001812156 2 6 -0.002008316 -0.000039535 0.001812933 3 6 -0.009110339 -0.001740754 0.005894159 4 6 0.000078221 -0.000364858 -0.000034343 5 6 0.000079416 0.000364580 -0.000035330 6 6 -0.009108129 0.001739038 0.005892822 7 1 0.000464133 -0.000012797 0.000564795 8 1 -0.000035835 0.000066862 -0.000519692 9 1 -0.001309318 -0.000228834 0.000875197 10 1 0.000249511 0.000049026 -0.000204888 11 1 0.000249659 -0.000049022 -0.000205024 12 1 -0.001309106 0.000228605 0.000875111 13 1 -0.000035876 -0.000066830 -0.000519609 14 1 0.000464264 0.000012781 0.000565018 15 6 0.007883542 -0.000302522 -0.007560918 16 6 0.007883788 0.000303662 -0.007561469 17 6 0.003660760 0.000121514 -0.002615107 18 8 0.000163502 0.000000250 0.002324121 19 6 0.003660192 -0.000120717 -0.002613808 20 1 0.000184090 0.000014852 -0.000072339 21 1 0.000183948 -0.000014783 -0.000072240 22 8 -0.000139632 0.000290235 0.000699379 23 8 -0.000140333 -0.000289650 0.000699075 ------------------------------------------------------------------- Cartesian Forces: Max 0.009110339 RMS 0.002821549 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.38738 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045892 0.761023 1.460322 2 6 0 -1.045891 -0.761269 1.460237 3 6 0 -1.592606 -1.395143 0.235149 4 6 0 -2.361006 -0.721628 -0.647042 5 6 0 -2.361049 0.721592 -0.646939 6 6 0 -1.592673 1.395028 0.235332 7 1 0 -1.687561 1.120098 2.315469 8 1 0 -0.009932 -1.143297 1.672069 9 1 0 -1.428531 -2.480945 0.147042 10 1 0 -2.905107 -1.235299 -1.453369 11 1 0 -2.905195 1.235345 -1.453183 12 1 0 -1.428654 2.480850 0.147364 13 1 0 -0.009921 1.143031 1.672137 14 1 0 -1.687609 -1.120440 2.315306 15 6 0 0.358097 0.678387 -1.219965 16 6 0 0.358181 -0.678409 -1.219957 17 6 0 1.397732 -1.137901 -0.251005 18 8 0 2.016736 0.000100 0.306811 19 6 0 1.397598 1.138019 -0.251030 20 1 0 -0.190269 1.379681 -1.849531 21 1 0 -0.190082 -1.379779 -1.849528 22 8 0 1.817100 2.222759 0.111090 23 8 0 1.817357 -2.222585 0.111142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522293 0.000000 3 C 2.539487 1.483756 0.000000 4 C 2.892881 2.484295 1.349934 0.000000 5 C 2.484299 2.892872 2.418501 1.443220 0.000000 6 C 1.483756 2.539484 2.790171 2.418502 1.349934 7 H 1.127807 2.163956 3.265452 3.552739 3.064025 8 H 2.178185 1.124291 2.152445 3.329209 3.792540 9 H 3.518731 2.197311 1.101657 2.143659 3.428737 10 H 3.991437 3.488622 2.144598 1.100030 2.185348 11 H 3.488624 3.991427 3.390106 2.185348 1.100030 12 H 2.197309 3.518733 3.880452 3.428736 2.143658 13 H 1.124291 2.178186 3.318456 3.792512 3.329193 14 H 2.163956 1.127808 2.100367 3.063988 3.552675 15 C 3.026871 3.350713 3.197205 3.111560 2.779205 16 C 3.350713 3.026834 2.537047 2.779223 3.111682 17 C 3.536361 3.006907 3.040499 3.802399 4.212234 18 O 3.359952 3.360023 3.870295 4.538210 4.538192 19 C 3.006908 3.536435 3.949000 4.212152 3.802314 20 H 3.474183 4.033648 3.743272 3.251704 2.567410 21 H 4.033677 3.474120 2.512606 2.567499 3.251935 22 O 3.486233 4.349867 4.972997 5.167277 4.503892 23 O 4.349758 3.486214 3.511108 4.504046 5.167392 6 7 8 9 10 6 C 0.000000 7 H 2.100371 0.000000 8 H 3.318490 2.889872 0.000000 9 H 3.880451 4.211493 2.475364 0.000000 10 H 3.390105 4.608085 4.261321 2.508630 0.000000 11 H 2.144597 3.962152 4.879312 4.307211 2.470644 12 H 1.101658 2.572811 4.179945 4.961795 4.307205 13 H 2.152443 1.796907 2.286328 4.179900 4.879276 14 H 3.265408 2.240538 1.796909 2.572832 3.962121 15 C 2.537118 4.108420 3.437708 3.878418 3.790141 16 C 3.197318 4.463062 2.952192 2.882735 3.318682 17 C 3.949022 4.604821 2.383224 3.154357 4.468734 18 O 3.870240 4.360150 2.697901 4.248644 5.371124 19 C 3.040448 4.013159 3.299069 4.608944 5.058807 20 H 2.512693 4.433563 4.335851 4.519295 3.790172 21 H 3.743456 5.083210 3.534122 2.594728 2.747576 22 O 3.511000 4.284599 4.135823 5.714914 6.058459 23 O 4.973012 5.321375 2.634452 3.256351 5.071892 11 12 13 14 15 11 H 0.000000 12 H 2.508626 0.000000 13 H 4.261309 2.475378 0.000000 14 H 4.608009 4.211452 2.889915 0.000000 15 C 3.318684 2.882870 2.952217 4.463053 0.000000 16 C 3.790313 3.878565 3.437637 4.108374 1.356796 17 C 5.058923 4.608960 3.298881 4.013177 2.306215 18 O 5.371108 4.248559 2.697729 4.360257 2.354188 19 C 4.468632 3.154301 2.383214 4.604914 1.493539 20 H 2.747498 2.594948 3.534214 5.083159 1.090354 21 H 3.790489 4.519524 4.335799 4.433474 2.221013 22 O 5.071686 3.256201 2.634518 5.321517 2.507087 23 O 6.058621 5.714910 4.135580 4.284606 3.509548 16 17 18 19 20 16 C 0.000000 17 C 1.493541 0.000000 18 O 2.354188 1.410451 0.000000 19 C 2.306213 2.275920 1.410452 0.000000 20 H 2.221013 3.378647 3.379929 2.266038 0.000000 21 H 1.090354 2.266039 3.379927 3.378644 2.759460 22 O 3.509545 3.406027 2.240173 1.218103 2.929905 23 O 2.507090 1.218103 2.240172 3.406028 4.566303 21 22 23 21 H 0.000000 22 O 4.566299 0.000000 23 O 2.929908 4.445345 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1842638 0.8453497 0.6592441 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6173509600 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.724543226902E-01 A.U. after 12 cycles Convg = 0.4533D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.05D-03 Max=6.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.14D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.19D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.15D-06 Max=6.33D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.01D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.58D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.25D-08 Max=1.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.97D-09 Max=2.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.26 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 -0.002083209 0.000030051 0.001810142 2 6 -0.002083292 -0.000030646 0.001810728 3 6 -0.008196077 -0.001366974 0.005302934 4 6 0.000022572 -0.000266932 -0.000040668 5 6 0.000023602 0.000266727 -0.000041558 6 6 -0.008194424 0.001365527 0.005301927 7 1 0.000393880 -0.000003595 0.000501091 8 1 -0.000067007 0.000063082 -0.000454853 9 1 -0.001225515 -0.000176360 0.000814384 10 1 0.000197720 0.000033324 -0.000160054 11 1 0.000197872 -0.000033328 -0.000160189 12 1 -0.001225335 0.000176158 0.000814312 13 1 -0.000067042 -0.000063054 -0.000454797 14 1 0.000393979 0.000003569 0.000501256 15 6 0.007143662 -0.000222234 -0.006711105 16 6 0.007143657 0.000223233 -0.006711304 17 6 0.003435365 0.000084235 -0.002465695 18 8 0.000216949 0.000000204 0.001877469 19 6 0.003435035 -0.000083530 -0.002464855 20 1 0.000231614 0.000004159 -0.000134621 21 1 0.000231482 -0.000004097 -0.000134511 22 8 0.000037505 0.000213729 0.000600174 23 8 0.000037006 -0.000213250 0.000599793 ------------------------------------------------------------------- Cartesian Forces: Max 0.008196077 RMS 0.002548040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.65270 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049875 0.761009 1.463661 2 6 0 -1.049874 -0.761256 1.463577 3 6 0 -1.607276 -1.397386 0.244629 4 6 0 -2.361030 -0.722100 -0.647125 5 6 0 -2.361071 0.722063 -0.647024 6 6 0 -1.607340 1.397269 0.244810 7 1 0 -1.680192 1.120404 2.326904 8 1 0 -0.010795 -1.142202 1.662779 9 1 0 -1.454705 -2.485522 0.164421 10 1 0 -2.901225 -1.234744 -1.456764 11 1 0 -2.901311 1.234790 -1.456581 12 1 0 -1.454824 2.485424 0.164741 13 1 0 -0.010785 1.141936 1.662848 14 1 0 -1.680239 -1.120747 2.326746 15 6 0 0.370945 0.677870 -1.231893 16 6 0 0.371029 -0.677890 -1.231884 17 6 0 1.403936 -1.137743 -0.255482 18 8 0 2.017132 0.000101 0.309181 19 6 0 1.403802 1.137861 -0.255506 20 1 0 -0.185271 1.380218 -1.853278 21 1 0 -0.185087 -1.380316 -1.853273 22 8 0 1.817298 2.223054 0.111878 23 8 0 1.817554 -2.222879 0.111929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522265 0.000000 3 C 2.540749 1.483641 0.000000 4 C 2.893814 2.485101 1.348845 0.000000 5 C 2.485104 2.893806 2.419776 1.444164 0.000000 6 C 1.483641 2.540746 2.794654 2.419777 1.348844 7 H 1.127676 2.164088 3.268096 3.564157 3.076771 8 H 2.177510 1.124494 2.150586 3.322010 3.786090 9 H 3.520210 2.196540 1.101704 2.142356 3.430532 10 H 3.992419 3.489998 2.143711 1.100059 2.185530 11 H 3.490000 3.992411 3.390721 2.185530 1.100059 12 H 2.196538 3.520211 3.886622 3.430531 2.142355 13 H 1.124494 2.177511 3.317873 3.786061 3.321994 14 H 2.164089 1.127676 2.101681 3.076736 3.564097 15 C 3.048221 3.369772 3.224928 3.124989 2.794269 16 C 3.369772 3.048184 2.571275 2.794288 3.125109 17 C 3.547097 3.019617 3.063481 3.808032 4.217518 18 O 3.364273 3.364345 3.885031 4.539207 4.539188 19 C 3.019616 3.547170 3.967896 4.217438 3.807945 20 H 3.483251 4.041655 3.760105 3.257065 2.573388 21 H 4.041680 3.483186 2.534582 2.573474 3.257291 22 O 3.490784 4.353604 4.985269 5.168021 4.504184 23 O 4.353495 3.490765 3.525409 4.504339 5.168134 6 7 8 9 10 6 C 0.000000 7 H 2.101684 0.000000 8 H 3.317907 2.889175 0.000000 9 H 3.886622 4.210686 2.476785 0.000000 10 H 3.390721 4.621016 4.253787 2.507012 0.000000 11 H 2.143710 3.977308 4.871918 4.308253 2.469534 12 H 1.101705 2.566908 4.181986 4.970946 4.308248 13 H 2.150584 1.796761 2.284139 4.181943 4.871882 14 H 3.268053 2.241151 1.796762 2.566929 3.977279 15 C 2.571342 4.131348 3.440569 3.910210 3.796809 16 C 3.225036 4.484010 2.956426 2.924125 3.326907 17 C 3.967916 4.613002 2.383529 3.188206 4.470671 18 O 3.884974 4.358496 2.692503 4.272345 5.369697 19 C 3.063427 4.022457 3.298423 4.634254 5.060191 20 H 2.534668 4.447045 4.330786 4.541643 3.790997 21 H 3.760284 5.095372 3.528413 2.627642 2.748785 22 O 3.525300 4.284228 4.131848 5.734061 6.056522 23 O 4.985281 5.321455 2.629802 3.283203 5.069920 11 12 13 14 15 11 H 0.000000 12 H 2.507009 0.000000 13 H 4.253774 2.476798 0.000000 14 H 4.620945 4.210646 2.889216 0.000000 15 C 3.326906 2.924256 2.956451 4.484003 0.000000 16 C 3.796978 3.910353 3.440498 4.131304 1.355760 17 C 5.060306 4.634267 3.298236 4.022477 2.305839 18 O 5.369679 4.272257 2.692332 4.358603 2.354615 19 C 4.470567 3.188146 2.383518 4.613095 1.493893 20 H 2.748707 2.627860 3.528508 5.095326 1.090316 21 H 3.791308 4.541867 4.330732 4.446955 2.220678 22 O 5.069713 3.283050 2.629870 5.321598 2.507040 23 O 6.056681 5.734053 4.131605 4.284234 3.508971 16 17 18 19 20 16 C 0.000000 17 C 1.493895 0.000000 18 O 2.354615 1.410511 0.000000 19 C 2.305838 2.275604 1.410512 0.000000 20 H 2.220678 3.379150 3.381055 2.266443 0.000000 21 H 1.090316 2.266444 3.381054 3.379148 2.760534 22 O 3.508969 3.405991 2.240621 1.218028 2.929589 23 O 2.507042 1.218028 2.240620 3.405991 4.566800 21 22 23 21 H 0.000000 22 O 4.566797 0.000000 23 O 2.929591 4.445932 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1804601 0.8406982 0.6572019 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1112391171 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.741033094591E-01 A.U. after 12 cycles Convg = 0.4740D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=3.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.88D-03 Max=6.51D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.09D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.21D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=3.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.76D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.11D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.59D-07 Max=2.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=1.76D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002141264 0.000024512 0.001782173 2 6 -0.002141285 -0.000025058 0.001782609 3 6 -0.007392583 -0.001075460 0.004773894 4 6 -0.000028952 -0.000201113 -0.000017127 5 6 -0.000028067 0.000200956 -0.000017906 6 6 -0.007391350 0.001074231 0.004773139 7 1 0.000325442 0.000001140 0.000442844 8 1 -0.000094092 0.000057618 -0.000392263 9 1 -0.001129762 -0.000130208 0.000746661 10 1 0.000159956 0.000022970 -0.000126579 11 1 0.000160101 -0.000022977 -0.000126704 12 1 -0.001129613 0.000130033 0.000746602 13 1 -0.000094124 -0.000057592 -0.000392226 14 1 0.000325519 -0.000001174 0.000442966 15 6 0.006494565 -0.000165913 -0.005977128 16 6 0.006494404 0.000166799 -0.005977095 17 6 0.003179768 0.000054833 -0.002270966 18 8 0.000307084 0.000000175 0.001453831 19 6 0.003179622 -0.000054216 -0.002270476 20 1 0.000264009 -0.000002691 -0.000179474 21 1 0.000263888 0.000002746 -0.000179360 22 8 0.000208538 0.000146852 0.000491501 23 8 0.000208197 -0.000146463 0.000491083 ------------------------------------------------------------------- Cartesian Forces: Max 0.007392583 RMS 0.002306019 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.91802 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054375 0.760987 1.467271 2 6 0 -1.054374 -0.761235 1.467188 3 6 0 -1.621871 -1.399326 0.254057 4 6 0 -2.361175 -0.722483 -0.647164 5 6 0 -2.361215 0.722446 -0.647064 6 6 0 -1.621933 1.399207 0.254237 7 1 0 -1.673648 1.120801 2.338112 8 1 0 -0.012392 -1.141129 1.654004 9 1 0 -1.481148 -2.489666 0.181898 10 1 0 -2.897730 -1.234322 -1.459759 11 1 0 -2.897812 1.234368 -1.459579 12 1 0 -1.481264 2.489563 0.182217 13 1 0 -0.012384 1.140863 1.654074 14 1 0 -1.673694 -1.121145 2.337957 15 6 0 0.383839 0.677433 -1.243641 16 6 0 0.383922 -0.677452 -1.243632 17 6 0 1.410238 -1.137618 -0.259996 18 8 0 2.017726 0.000101 0.311170 19 6 0 1.410104 1.137738 -0.260019 20 1 0 -0.178959 1.380504 -1.858216 21 1 0 -0.178777 -1.380600 -1.858209 22 8 0 1.817771 2.223283 0.112576 23 8 0 1.818027 -2.223108 0.112627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522222 0.000000 3 C 2.541829 1.483542 0.000000 4 C 2.894693 2.485903 1.347919 0.000000 5 C 2.485906 2.894685 2.420861 1.444930 0.000000 6 C 1.483542 2.541827 2.798533 2.420862 1.347919 7 H 1.127533 2.164271 3.270628 3.575229 3.089128 8 H 2.176842 1.124698 2.148706 3.314727 3.779523 9 H 3.521515 2.195809 1.101749 2.141198 3.432108 10 H 3.993335 3.491245 2.142945 1.100083 2.185696 11 H 3.491247 3.993327 3.391301 2.185696 1.100083 12 H 2.195808 3.521516 3.892094 3.432107 2.141197 13 H 1.124699 2.176844 3.317086 3.779494 3.314712 14 H 2.164272 1.127533 2.103023 3.089094 3.575173 15 C 3.069932 3.389220 3.252522 3.138575 2.809493 16 C 3.389218 3.069896 2.605260 2.809513 3.138692 17 C 3.558436 3.033008 3.086490 3.813895 4.222975 18 O 3.369469 3.369541 3.899784 4.540408 4.540387 19 C 3.033006 3.558510 3.986708 4.222896 3.813806 20 H 3.494141 4.051137 3.777718 3.263629 2.581119 21 H 4.051158 3.494073 2.558229 2.581203 3.263849 22 O 3.496102 4.357929 4.997444 5.168978 4.504829 23 O 4.357818 3.496083 3.539988 4.504985 5.169089 6 7 8 9 10 6 C 0.000000 7 H 2.103026 0.000000 8 H 3.317118 2.888616 0.000000 9 H 3.892093 4.209725 2.478486 0.000000 10 H 3.391300 4.633445 4.246102 2.505521 0.000000 11 H 2.142944 3.991734 4.864466 4.309271 2.468690 12 H 1.101750 2.560939 4.183977 4.979230 4.309268 13 H 2.148705 1.796695 2.281992 4.183935 4.864431 14 H 3.270587 2.241946 1.796696 2.560959 3.991706 15 C 2.605324 4.154369 3.443909 3.942189 3.803973 16 C 3.252626 4.505131 2.961141 2.965594 3.335575 17 C 3.986725 4.621793 2.384802 3.222331 4.472960 18 O 3.899724 4.357833 2.688305 4.296251 5.368584 19 C 3.086433 4.032381 3.298517 4.659688 5.061964 20 H 2.558317 4.462143 4.326900 4.564645 3.793125 21 H 3.777890 5.108890 3.524297 2.662374 2.751884 22 O 3.539877 4.284681 4.128530 5.753222 6.055016 23 O 4.997453 5.322246 2.626205 3.310650 5.068379 11 12 13 14 15 11 H 0.000000 12 H 2.505518 0.000000 13 H 4.246089 2.478500 0.000000 14 H 4.633377 4.209686 2.888656 0.000000 15 C 3.335571 2.965720 2.961167 4.505126 0.000000 16 C 3.804138 3.942328 3.443839 4.154326 1.354884 17 C 5.062076 4.659698 3.298332 4.032402 2.305529 18 O 5.368564 4.296159 2.688135 4.357940 2.354952 19 C 4.472854 3.222268 2.384791 4.621887 1.494193 20 H 2.751805 2.662590 3.524394 5.108850 1.090300 21 H 3.793430 4.564863 4.326846 4.462051 2.220300 22 O 5.068170 3.310497 2.626274 5.322391 2.507018 23 O 6.055172 5.753211 4.128288 4.284686 3.508489 16 17 18 19 20 16 C 0.000000 17 C 1.494195 0.000000 18 O 2.354952 1.410559 0.000000 19 C 2.305528 2.275357 1.410560 0.000000 20 H 2.220299 3.379467 3.381889 2.266780 0.000000 21 H 1.090300 2.266781 3.381888 3.379465 2.761104 22 O 3.508488 3.405958 2.240973 1.217960 2.929373 23 O 2.507020 1.217960 2.240972 3.405959 4.567077 21 22 23 21 H 0.000000 22 O 4.567075 0.000000 23 O 2.929376 4.446391 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1767404 0.8358953 0.6550849 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5957880552 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.755991296959E-01 A.U. after 12 cycles Convg = 0.4023D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=3.63D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.73D-03 Max=6.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=1.04D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.69D-04 Max=2.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.55D-06 Max=5.28D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.33D-07 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.57D-07 Max=1.97D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.92D-08 Max=1.63D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=1.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.27 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 -0.002185898 0.000021446 0.001739855 2 6 -0.002185875 -0.000021942 0.001740173 3 6 -0.006685980 -0.000849244 0.004301740 4 6 -0.000079521 -0.000156191 0.000025669 5 6 -0.000078768 0.000156066 0.000025006 6 6 -0.006685055 0.000848190 0.004301174 7 1 0.000261950 0.000003446 0.000391441 8 1 -0.000116561 0.000051873 -0.000334460 9 1 -0.001031280 -0.000091888 0.000677609 10 1 0.000132342 0.000016436 -0.000101304 11 1 0.000132475 -0.000016444 -0.000101415 12 1 -0.001031160 0.000091737 0.000677561 13 1 -0.000116590 -0.000051851 -0.000334435 14 1 0.000262010 -0.000003483 0.000391532 15 6 0.005926515 -0.000125260 -0.005345946 16 6 0.005926264 0.000126052 -0.005345766 17 6 0.002921151 0.000033438 -0.002063605 18 8 0.000413935 0.000000152 0.001077239 19 6 0.002921136 -0.000032894 -0.002063364 20 1 0.000286502 -0.000006516 -0.000212310 21 1 0.000286391 0.000006567 -0.000212197 22 8 0.000363119 0.000091087 0.000383110 23 8 0.000362896 -0.000090774 0.000382691 ------------------------------------------------------------------- Cartesian Forces: Max 0.006685980 RMS 0.002093838 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.18334 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059412 0.760962 1.471139 2 6 0 -1.059411 -0.761211 1.471056 3 6 0 -1.636388 -1.401007 0.263419 4 6 0 -2.361462 -0.722798 -0.647109 5 6 0 -2.361500 0.722761 -0.647010 6 6 0 -1.636449 1.400886 0.263598 7 1 0 -1.668029 1.121253 2.349069 8 1 0 -0.014749 -1.140086 1.645821 9 1 0 -1.507584 -2.493361 0.199283 10 1 0 -2.894532 -1.233989 -1.462428 11 1 0 -2.894610 1.234034 -1.462251 12 1 0 -1.507698 2.493254 0.199601 13 1 0 -0.014741 1.139821 1.645892 14 1 0 -1.668074 -1.121599 2.348916 15 6 0 0.396791 0.677060 -1.255231 16 6 0 0.396874 -0.677077 -1.255222 17 6 0 1.416591 -1.137523 -0.264489 18 8 0 2.018561 0.000101 0.312760 19 6 0 1.416457 1.137644 -0.264512 20 1 0 -0.171392 1.380593 -1.864295 21 1 0 -0.171214 -1.380688 -1.864285 22 8 0 1.818535 2.223449 0.113163 23 8 0 1.818791 -2.223273 0.113213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522173 0.000000 3 C 2.542755 1.483452 0.000000 4 C 2.895488 2.486651 1.347130 0.000000 5 C 2.486654 2.895482 2.421788 1.445559 0.000000 6 C 1.483452 2.542753 2.801893 2.421789 1.347130 7 H 1.127381 2.164485 3.273032 3.585869 3.100998 8 H 2.176194 1.124904 2.146819 3.307374 3.772866 9 H 3.522655 2.195133 1.101790 2.140182 3.433486 10 H 3.994159 3.492351 2.142281 1.100102 2.185840 11 H 3.492352 3.994152 3.391829 2.185840 1.100102 12 H 2.195132 3.522656 3.896910 3.433485 2.140181 13 H 1.124904 2.176195 3.316139 3.772837 3.307357 14 H 2.164486 1.127381 2.104369 3.100966 3.585816 15 C 3.092031 3.409075 3.280012 3.152360 2.824923 16 C 3.409071 3.091996 2.639034 2.824944 3.152474 17 C 3.570327 3.047017 3.109468 3.819957 4.228587 18 O 3.375599 3.375672 3.914613 4.541864 4.541842 19 C 3.047014 3.570402 4.005412 4.228510 3.819868 20 H 3.506799 4.062077 3.796140 3.271422 2.590578 21 H 4.062094 3.506729 2.583461 2.590660 3.271637 22 O 3.502220 4.362871 5.009566 5.170179 4.505842 23 O 4.362759 3.502200 3.554848 4.505999 5.170288 6 7 8 9 10 6 C 0.000000 7 H 2.104372 0.000000 8 H 3.316171 2.888174 0.000000 9 H 3.896909 4.208653 2.480400 0.000000 10 H 3.391828 4.645318 4.238299 2.504181 0.000000 11 H 2.142280 4.005419 4.856970 4.310222 2.468023 12 H 1.101790 2.555055 4.185883 4.986615 4.310219 13 H 2.146818 1.796709 2.279907 4.185842 4.856935 14 H 3.272992 2.242852 1.796710 2.555075 4.005392 15 C 2.639096 4.177532 3.447824 3.974145 3.811541 16 C 3.280114 4.526448 2.966456 3.006897 3.344613 17 C 4.005427 4.631159 2.387054 3.256406 4.475504 18 O 3.914551 4.358267 2.685410 4.320178 5.367751 19 C 3.109410 4.042911 3.299360 4.685010 5.064017 20 H 2.583550 4.478797 4.324266 4.588168 3.796449 21 H 3.796308 5.123721 3.521820 2.698562 2.756713 22 O 3.554737 4.286052 4.125935 5.772242 6.053871 23 O 5.009573 5.323798 2.623747 3.338432 5.067222 11 12 13 14 15 11 H 0.000000 12 H 2.504179 0.000000 13 H 4.238286 2.480415 0.000000 14 H 4.645254 4.208615 2.888213 0.000000 15 C 3.344607 3.007021 2.966483 4.526446 0.000000 16 C 3.811702 3.974280 3.447754 4.177490 1.354137 17 C 5.064126 4.685017 3.299176 4.042932 2.305271 18 O 5.367728 4.320083 2.685241 4.358374 2.355209 19 C 4.475396 3.256341 2.387043 4.631254 1.494450 20 H 2.756635 2.698777 3.521920 5.123687 1.090298 21 H 3.796748 4.588381 4.324210 4.478703 2.219888 22 O 5.067011 3.338277 2.623816 5.323944 2.507025 23 O 6.054024 5.772228 4.125693 4.286056 3.508084 16 17 18 19 20 16 C 0.000000 17 C 1.494451 0.000000 18 O 2.355209 1.410594 0.000000 19 C 2.305270 2.275167 1.410594 0.000000 20 H 2.219888 3.379642 3.382488 2.267068 0.000000 21 H 1.090298 2.267068 3.382487 3.379641 2.761281 22 O 3.508083 3.405923 2.241233 1.217898 2.929258 23 O 2.507027 1.217898 2.241232 3.405923 4.567189 21 22 23 21 H 0.000000 22 O 4.567188 0.000000 23 O 2.929260 4.446722 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1731069 0.8309456 0.6528881 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0711026143 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.769597655191E-01 A.U. after 12 cycles Convg = 0.3566D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.76D-02 Max=3.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.58D-03 Max=5.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.67D-04 Max=2.09D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.44D-06 Max=4.13D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.29D-07 Max=1.20D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.53D-07 Max=1.79D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.80D-08 Max=1.49D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.88 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 -0.002217056 0.000019772 0.001690147 2 6 -0.002217004 -0.000020225 0.001690375 3 6 -0.006061977 -0.000672445 0.003880128 4 6 -0.000130847 -0.000124840 0.000078844 5 6 -0.000130215 0.000124736 0.000078292 6 6 -0.006061280 0.000671533 0.003879706 7 1 0.000204860 0.000004604 0.000346872 8 1 -0.000134389 0.000046528 -0.000282402 9 1 -0.000935536 -0.000061261 0.000610692 10 1 0.000111468 0.000012389 -0.000081631 11 1 0.000111587 -0.000012396 -0.000081727 12 1 -0.000935438 0.000061130 0.000610652 13 1 -0.000134415 -0.000046509 -0.000282384 14 1 0.000204907 -0.000004643 0.000346940 15 6 0.005429215 -0.000095292 -0.004803191 16 6 0.005428923 0.000096002 -0.004802932 17 6 0.002676201 0.000018889 -0.001863614 18 8 0.000520651 0.000000135 0.000759111 19 6 0.002676269 -0.000018413 -0.001863532 20 1 0.000302155 -0.000008128 -0.000236240 21 1 0.000302053 0.000008176 -0.000236133 22 8 0.000495004 0.000046604 0.000281210 23 8 0.000494864 -0.000046347 0.000280817 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061977 RMS 0.001908631 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.44866 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064990 0.760937 1.475251 2 6 0 -1.064990 -0.761187 1.475169 3 6 0 -1.650813 -1.402463 0.272692 4 6 0 -2.361913 -0.723059 -0.646922 5 6 0 -2.361949 0.723021 -0.646825 6 6 0 -1.650872 1.402339 0.272870 7 1 0 -1.663397 1.121743 2.359762 8 1 0 -0.017867 -1.139075 1.638288 9 1 0 -1.533798 -2.496610 0.216421 10 1 0 -2.891578 -1.233713 -1.464813 11 1 0 -2.891653 1.233759 -1.464638 12 1 0 -1.533909 2.496499 0.216739 13 1 0 -0.017861 1.138810 1.638359 14 1 0 -1.663441 -1.122090 2.359610 15 6 0 0.409810 0.676741 -1.266679 16 6 0 0.409892 -0.676756 -1.266669 17 6 0 1.422968 -1.137450 -0.268929 18 8 0 2.019665 0.000101 0.313963 19 6 0 1.422834 1.137573 -0.268951 20 1 0 -0.162617 1.380535 -1.871467 21 1 0 -0.162442 -1.380629 -1.871453 22 8 0 1.819594 2.223554 0.113622 23 8 0 1.819850 -2.223378 0.113672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522123 0.000000 3 C 2.543548 1.483367 0.000000 4 C 2.896182 2.487315 1.346455 0.000000 5 C 2.487317 2.896176 2.422583 1.446080 0.000000 6 C 1.483367 2.543546 2.804802 2.422584 1.346455 7 H 1.127222 2.164721 3.275307 3.596021 3.112317 8 H 2.175567 1.125110 2.144934 3.299971 3.766147 9 H 3.523641 2.194521 1.101824 2.139304 3.434684 10 H 3.994875 3.493308 2.141704 1.100117 2.185960 11 H 3.493309 3.994869 3.392295 2.185960 1.100117 12 H 2.194520 3.523642 3.901116 3.434684 2.139303 13 H 1.125110 2.175568 3.315064 3.766118 3.299954 14 H 2.164722 1.127223 2.105706 3.112287 3.595970 15 C 3.114531 3.429344 3.307404 3.166383 2.840600 16 C 3.429339 3.114495 2.672600 2.840622 3.166495 17 C 3.582733 3.061598 3.132366 3.826215 4.234354 18 O 3.382686 3.382759 3.929542 4.543620 4.543597 19 C 3.061596 3.582808 4.023987 4.234279 3.826124 20 H 3.521179 4.074460 3.815393 3.280475 2.601756 21 H 4.074473 3.521106 2.610189 2.601835 3.280685 22 O 3.509147 4.368445 5.021656 5.171649 4.507237 23 O 4.368333 3.509127 3.569971 4.507394 5.171757 6 7 8 9 10 6 C 0.000000 7 H 2.105709 0.000000 8 H 3.315095 2.887835 0.000000 9 H 3.901115 4.207515 2.482470 0.000000 10 H 3.392295 4.656605 4.230415 2.503003 0.000000 11 H 2.141703 4.018358 4.849447 4.311077 2.467472 12 H 1.101825 2.549367 4.187670 4.993110 4.311075 13 H 2.144932 1.796804 2.277885 4.187631 4.849412 14 H 3.275269 2.243832 1.796805 2.549387 4.018332 15 C 2.672661 4.200867 3.452380 4.005915 3.819457 16 C 3.307502 4.547981 2.972456 3.047845 3.353978 17 C 4.023999 4.641079 2.390290 3.290189 4.478249 18 O 3.929479 4.359853 2.683859 4.343982 5.367183 19 C 3.132306 4.054036 3.300955 4.710047 5.066284 20 H 2.610279 4.496956 4.322935 4.612122 3.800906 21 H 3.815555 5.139836 3.521014 2.735919 2.763173 22 O 3.569859 4.288398 4.124093 5.791006 6.053040 23 O 5.021661 5.326139 2.622474 3.366328 5.066419 11 12 13 14 15 11 H 0.000000 12 H 2.503001 0.000000 13 H 4.230401 2.482484 0.000000 14 H 4.656544 4.207477 2.887872 0.000000 15 C 3.353971 3.047965 2.972483 4.547981 0.000000 16 C 3.819615 4.006047 3.452309 4.200825 1.353497 17 C 5.066390 4.710051 3.300772 4.054057 2.305056 18 O 5.367158 4.343886 2.683690 4.359961 2.355398 19 C 4.478138 3.290123 2.390280 4.641175 1.494672 20 H 2.763094 2.736132 3.521117 5.139807 1.090307 21 H 3.801200 4.612331 4.322877 4.496859 2.219459 22 O 5.066207 3.366172 2.622543 5.326287 2.507061 23 O 6.053191 5.790990 4.123852 4.288402 3.507744 16 17 18 19 20 16 C 0.000000 17 C 1.494673 0.000000 18 O 2.355398 1.410615 0.000000 19 C 2.305055 2.275023 1.410616 0.000000 20 H 2.219458 3.379713 3.382906 2.267321 0.000000 21 H 1.090307 2.267321 3.382906 3.379712 2.761165 22 O 3.507743 3.405879 2.241407 1.217841 2.929236 23 O 2.507062 1.217841 2.241407 3.405879 4.567181 21 22 23 21 H 0.000000 22 O 4.567180 0.000000 23 O 2.929237 4.446932 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1695609 0.8258568 0.6506089 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.5374139903 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.782016854318E-01 A.U. after 12 cycles Convg = 0.3357D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=3.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.45D-03 Max=5.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.02D-03 Max=9.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.04D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.56D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=3.86D-05 LinEq1: Iter= 7 NonCon= 56 RMS=8.46D-07 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.44D-07 Max=1.55D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.71D-08 Max=1.34D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.04D-09 Max=1.88D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002233100 0.000018661 0.001636481 2 6 -0.002233034 -0.000019076 0.001636644 3 6 -0.005507726 -0.000532403 0.003502981 4 6 -0.000183921 -0.000102272 0.000135895 5 6 -0.000183402 0.000102183 0.000135448 6 6 -0.005507195 0.000531610 0.003502662 7 1 0.000154582 0.000005290 0.000308502 8 1 -0.000147835 0.000041786 -0.000236163 9 1 -0.000845328 -0.000037452 0.000547752 10 1 0.000094778 0.000009852 -0.000065697 11 1 0.000094881 -0.000009857 -0.000065777 12 1 -0.000845250 0.000037338 0.000547720 13 1 -0.000147859 -0.000041770 -0.000236149 14 1 0.000154622 -0.000005329 0.000308554 15 6 0.004993259 -0.000072804 -0.004335660 16 6 0.004992950 0.000073444 -0.004335368 17 6 0.002452913 0.000009600 -0.001680871 18 8 0.000615186 0.000000119 0.000501790 19 6 0.002453033 -0.000009183 -0.001680887 20 1 0.000312771 -0.000008276 -0.000253028 21 1 0.000312677 0.000008322 -0.000252930 22 8 0.000601539 0.000012706 0.000189223 23 8 0.000601459 -0.000012489 0.000188876 ------------------------------------------------------------------- Cartesian Forces: Max 0.005507726 RMS 0.001746972 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.71398 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071102 0.760913 1.479596 2 6 0 -1.071101 -0.761164 1.479514 3 6 0 -1.665121 -1.403718 0.281851 4 6 0 -2.362558 -0.723276 -0.646572 5 6 0 -2.362593 0.723238 -0.646475 6 6 0 -1.665179 1.403593 0.282028 7 1 0 -1.659784 1.122259 2.370183 8 1 0 -0.021728 -1.138091 1.631445 9 1 0 -1.559617 -2.499428 0.233192 10 1 0 -2.888854 -1.233475 -1.466933 11 1 0 -2.888926 1.233521 -1.466761 12 1 0 -1.559726 2.499314 0.233509 13 1 0 -0.021723 1.137827 1.631516 14 1 0 -1.659827 -1.122607 2.370033 15 6 0 0.422900 0.676466 -1.277996 16 6 0 0.422982 -0.676479 -1.277986 17 6 0 1.429356 -1.137394 -0.273300 18 8 0 2.021042 0.000102 0.314807 19 6 0 1.429223 1.137518 -0.273323 20 1 0 -0.152681 1.380375 -1.879677 21 1 0 -0.152509 -1.380468 -1.879661 22 8 0 1.820940 2.223606 0.113946 23 8 0 1.821195 -2.223430 0.113995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522077 0.000000 3 C 2.544225 1.483284 0.000000 4 C 2.896768 2.487878 1.345878 0.000000 5 C 2.487880 2.896763 2.423263 1.446515 0.000000 6 C 1.483284 2.544223 2.807311 2.423264 1.345878 7 H 1.127059 2.164976 3.277456 3.605648 3.123041 8 H 2.174962 1.125318 2.143059 3.292554 3.759403 9 H 3.524485 2.193976 1.101853 2.138554 3.435719 10 H 3.995477 3.494117 2.141203 1.100129 2.186053 11 H 3.494118 3.995472 3.392694 2.186053 1.100129 12 H 2.193975 3.524486 3.904754 3.435719 2.138554 13 H 1.125318 2.174963 3.313880 3.759374 3.292537 14 H 2.164977 1.127060 2.107026 3.123011 3.605600 15 C 3.137434 3.450027 3.334685 3.180684 2.856568 16 C 3.450020 3.137397 2.705946 2.856590 3.180793 17 C 3.595623 3.076718 3.155140 3.832680 4.240294 18 O 3.390711 3.390784 3.944565 4.545709 4.545684 19 C 3.076716 3.595699 4.042408 4.240220 3.832589 20 H 3.537223 4.088258 3.835474 3.290814 2.614637 21 H 4.088268 3.537147 2.638308 2.614714 3.291018 22 O 3.516870 4.374646 5.033716 5.173408 4.509023 23 O 4.374534 3.516851 3.585318 4.509181 5.173514 6 7 8 9 10 6 C 0.000000 7 H 2.107028 0.000000 8 H 3.313911 2.887584 0.000000 9 H 3.904754 4.206350 2.484643 0.000000 10 H 3.392694 4.667286 4.222494 2.501986 0.000000 11 H 2.141203 4.030547 4.841926 4.311823 2.466996 12 H 1.101853 2.543948 4.189317 4.998742 4.311821 13 H 2.143057 1.796974 2.275918 4.189278 4.841890 14 H 3.277420 2.244866 1.796975 2.543967 4.030522 15 C 2.706005 4.224396 3.457623 4.037371 3.827700 16 C 3.334780 4.569738 2.979201 3.088284 3.363659 17 C 4.042419 4.651540 2.394515 3.323497 4.481175 18 O 3.944500 4.362601 2.683641 4.367543 5.366879 19 C 3.155080 4.065750 3.303300 4.734670 5.068738 20 H 2.638401 4.516558 4.322938 4.636439 3.806470 21 H 3.835631 5.157198 3.521890 2.774198 2.771198 22 O 3.585205 4.291738 4.123013 5.809427 6.052499 23 O 5.033719 5.329281 2.622400 3.394153 5.065956 11 12 13 14 15 11 H 0.000000 12 H 2.501984 0.000000 13 H 4.222480 2.484658 0.000000 14 H 4.667228 4.206313 2.887621 0.000000 15 C 3.363650 3.088403 2.979229 4.569742 0.000000 16 C 3.827855 4.037500 3.457552 4.224354 1.352945 17 C 5.068841 4.734672 3.303117 4.065770 2.304876 18 O 5.366852 4.367444 2.683473 4.362709 2.355535 19 C 4.481063 3.323430 2.394505 4.651637 1.494865 20 H 2.771120 2.774411 3.521996 5.157175 1.090322 21 H 3.806758 4.636643 4.322878 4.516459 2.219025 22 O 5.065742 3.393996 2.622468 5.329429 2.507122 23 O 6.052647 5.809408 4.122773 4.291740 3.507458 16 17 18 19 20 16 C 0.000000 17 C 1.494866 0.000000 18 O 2.355535 1.410624 0.000000 19 C 2.304876 2.274912 1.410625 0.000000 20 H 2.219025 3.379712 3.383192 2.267548 0.000000 21 H 1.090322 2.267548 3.383191 3.379711 2.760844 22 O 3.507457 3.405822 2.241508 1.217788 2.929292 23 O 2.507123 1.217788 2.241508 3.405822 4.567092 21 22 23 21 H 0.000000 22 O 4.567091 0.000000 23 O 2.929292 4.447036 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1661028 0.8206392 0.6482466 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9951548631 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.793393779256E-01 A.U. after 12 cycles Convg = 0.3530D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.34D-03 Max=5.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.97D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.00D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.31D-06 Max=4.01D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.43D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.26D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.61D-08 Max=1.24D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=1.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.26 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 -0.002232409 0.000017610 0.001580051 2 6 -0.002232338 -0.000017992 0.001580167 3 6 -0.005012170 -0.000419938 0.003164665 4 6 -0.000239280 -0.000085396 0.000192685 5 6 -0.000238857 0.000085316 0.000192328 6 6 -0.005011764 0.000419244 0.003164424 7 1 0.000110993 0.000005770 0.000275449 8 1 -0.000157274 0.000037601 -0.000195399 9 1 -0.000761771 -0.000019376 0.000489574 10 1 0.000080524 0.000008182 -0.000052260 11 1 0.000080611 -0.000008186 -0.000052325 12 1 -0.000761709 0.000019277 0.000489547 13 1 -0.000157296 -0.000037587 -0.000195388 14 1 0.000111026 -0.000005808 0.000275488 15 6 0.004610308 -0.000055682 -0.003931871 16 6 0.004610006 0.000056262 -0.003931577 17 6 0.002253358 0.000004069 -0.001518440 18 8 0.000690237 0.000000110 0.000301914 19 6 0.002253503 -0.000003703 -0.001518510 20 1 0.000319472 -0.000007579 -0.000263811 21 1 0.000319389 0.000007622 -0.000263724 22 8 0.000682744 -0.000011842 0.000108654 23 8 0.000682698 0.000012027 0.000108359 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012170 RMS 0.001605306 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.97930 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077723 0.760892 1.484156 2 6 0 -1.077722 -0.761144 1.484074 3 6 0 -1.679283 -1.404793 0.290871 4 6 0 -2.363429 -0.723458 -0.646031 5 6 0 -2.363463 0.723420 -0.645936 6 6 0 -1.679340 1.404666 0.291048 7 1 0 -1.657198 1.122795 2.380327 8 1 0 -0.026297 -1.137133 1.625316 9 1 0 -1.584905 -2.501838 0.249498 10 1 0 -2.886371 -1.233263 -1.468791 11 1 0 -2.886441 1.233309 -1.468621 12 1 0 -1.585012 2.501720 0.249814 13 1 0 -0.026293 1.136869 1.625388 14 1 0 -1.657240 -1.123146 2.380179 15 6 0 0.436069 0.676228 -1.289197 16 6 0 0.436149 -0.676240 -1.289186 17 6 0 1.435751 -1.137350 -0.277599 18 8 0 2.022679 0.000102 0.315338 19 6 0 1.435618 1.137474 -0.277622 20 1 0 -0.141631 1.380152 -1.888862 21 1 0 -0.141462 -1.380243 -1.888843 22 8 0 1.822555 2.223613 0.114131 23 8 0 1.822810 -2.223436 0.114179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522036 0.000000 3 C 2.544798 1.483204 0.000000 4 C 2.897245 2.488335 1.345384 0.000000 5 C 2.488337 2.897241 2.423840 1.446878 0.000000 6 C 1.483204 2.544796 2.809459 2.423841 1.345384 7 H 1.126893 2.165246 3.279485 3.614728 3.133142 8 H 2.174378 1.125527 2.141203 3.285168 3.752677 9 H 3.525198 2.193497 1.101874 2.137921 3.436603 10 H 3.995967 3.494785 2.140769 1.100138 2.186123 11 H 3.494786 3.995963 3.393026 2.186123 1.100138 12 H 2.193496 3.525199 3.907867 3.436604 2.137921 13 H 1.125527 2.174379 3.312606 3.752648 3.285151 14 H 2.165247 1.126894 2.108321 3.133114 3.614682 15 C 3.160731 3.471115 3.361842 3.195305 2.872872 16 C 3.471107 3.160694 2.739055 2.872893 3.195411 17 C 3.608968 3.092340 3.177754 3.839377 4.246430 18 O 3.399622 3.399695 3.959653 4.548155 4.548129 19 C 3.092339 3.609045 4.060655 4.246358 3.839286 20 H 3.554856 4.103427 3.856362 3.302452 2.629202 21 H 4.103433 3.554777 2.667705 2.629275 3.302652 22 O 3.525356 4.381452 5.045735 5.175474 4.511211 23 O 4.381340 3.525336 3.600841 4.511369 5.175579 6 7 8 9 10 6 C 0.000000 7 H 2.108324 0.000000 8 H 3.312636 2.887413 0.000000 9 H 3.907866 4.205191 2.486877 0.000000 10 H 3.393026 4.677349 4.214589 2.501122 0.000000 11 H 2.140769 4.041987 4.834445 4.312453 2.466572 12 H 1.101874 2.538845 4.190805 5.003558 4.312452 13 H 2.141201 1.797215 2.274001 4.190768 4.834409 14 H 3.279449 2.245941 1.797216 2.538864 4.041962 15 C 2.739115 4.248129 3.463589 4.068417 3.836277 16 C 3.361934 4.591727 2.986737 3.128101 3.373674 17 C 4.060664 4.662527 2.399723 3.356191 4.484292 18 O 3.959587 4.366476 2.684707 4.390752 5.366850 19 C 3.177694 4.078041 3.306389 4.758782 5.071378 20 H 2.667800 4.537527 4.324289 4.661058 3.813135 21 H 3.856515 5.175758 3.524440 2.813184 2.780751 22 O 3.600728 4.296059 4.122687 5.827435 6.052241 23 O 5.045737 5.333212 2.623507 3.421745 5.065829 11 12 13 14 15 11 H 0.000000 12 H 2.501120 0.000000 13 H 4.214575 2.486891 0.000000 14 H 4.677294 4.205155 2.887449 0.000000 15 C 3.373663 3.128217 2.986766 4.591732 0.000000 16 C 3.836428 4.068543 3.463518 4.248086 1.352468 17 C 5.071479 4.758782 3.306206 4.078060 2.304726 18 O 5.366821 4.390651 2.684540 4.366584 2.355634 19 C 4.484179 3.356123 2.399714 4.662625 1.495036 20 H 2.780674 2.813396 3.524548 5.175739 1.090341 21 H 3.813417 4.661258 4.324226 4.537425 2.218601 22 O 5.065614 3.421588 2.623575 5.333361 2.507204 23 O 6.052387 5.827414 4.122449 4.296061 3.507217 16 17 18 19 20 16 C 0.000000 17 C 1.495037 0.000000 18 O 2.355634 1.410622 0.000000 19 C 2.304726 2.274824 1.410623 0.000000 20 H 2.218601 3.379663 3.383382 2.267753 0.000000 21 H 1.090341 2.267753 3.383381 3.379662 2.760395 22 O 3.507216 3.405751 2.241548 1.217738 2.929408 23 O 2.507205 1.217739 2.241547 3.405752 4.566952 21 22 23 21 H 0.000000 22 O 4.566951 0.000000 23 O 2.929408 4.447049 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1627327 0.8153052 0.6458026 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4449451931 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.803852148443E-01 A.U. after 12 cycles Convg = 0.3421D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=3.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.23D-03 Max=5.32D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.80D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=4.16D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.56D-07 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.41D-07 Max=1.44D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.64D-08 Max=1.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.96D-09 Max=1.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002214103 0.000016408 0.001520847 2 6 -0.002214033 -0.000016761 0.001520929 3 6 -0.004565982 -0.000328748 0.002860134 4 6 -0.000297109 -0.000072214 0.000246877 5 6 -0.000296774 0.000072139 0.000246596 6 6 -0.004565665 0.000328137 0.002859949 7 1 0.000073691 0.000006136 0.000246812 8 1 -0.000163141 0.000033853 -0.000159624 9 1 -0.000685018 -0.000006004 0.000436310 10 1 0.000067571 0.000007000 -0.000040524 11 1 0.000067642 -0.000007003 -0.000040576 12 1 -0.000684967 0.000005917 0.000436287 13 1 -0.000163160 -0.000033842 -0.000159615 14 1 0.000073719 -0.000006172 0.000246843 15 6 0.004273007 -0.000042470 -0.003581946 16 6 0.004272727 0.000042997 -0.003581672 17 6 0.002076169 0.000001056 -0.001375631 18 8 0.000742434 0.000000099 0.000153177 19 6 0.002076322 -0.000000733 -0.001375723 20 1 0.000323036 -0.000006498 -0.000269493 21 1 0.000322963 0.000006540 -0.000269419 22 8 0.000740350 -0.000028558 0.000039850 23 8 0.000740323 0.000028722 0.000039612 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565982 RMS 0.001480270 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.24462 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084816 0.760873 1.488911 2 6 0 -1.084815 -0.761127 1.488830 3 6 0 -1.693271 -1.405704 0.299728 4 6 0 -2.364563 -0.723610 -0.645278 5 6 0 -2.364596 0.723572 -0.645184 6 6 0 -1.693326 1.405575 0.299904 7 1 0 -1.655623 1.123347 2.390190 8 1 0 -0.031525 -1.136199 1.619918 9 1 0 -1.609549 -2.503867 0.265261 10 1 0 -2.884164 -1.233071 -1.470373 11 1 0 -2.884231 1.233117 -1.470206 12 1 0 -1.609654 2.503746 0.265577 13 1 0 -0.031522 1.135936 1.619990 14 1 0 -1.655664 -1.123699 2.390043 15 6 0 0.449326 0.676022 -1.300296 16 6 0 0.449405 -0.676033 -1.300284 17 6 0 1.442153 -1.137313 -0.281824 18 8 0 2.024549 0.000102 0.315607 19 6 0 1.442021 1.137439 -0.281847 20 1 0 -0.129520 1.379897 -1.898950 21 1 0 -0.129353 -1.379987 -1.898928 22 8 0 1.824417 2.223584 0.114177 23 8 0 1.824672 -2.223407 0.114225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522000 0.000000 3 C 2.545276 1.483126 0.000000 4 C 2.897621 2.488691 1.344962 0.000000 5 C 2.488693 2.897618 2.424325 1.447182 0.000000 6 C 1.483126 2.545275 2.811279 2.424326 1.344962 7 H 1.126726 2.165529 3.281394 3.623247 3.142603 8 H 2.173814 1.125736 2.139377 3.277867 3.746019 9 H 3.525790 2.193083 1.101889 2.137391 3.437349 10 H 3.996352 3.495322 2.140395 1.100144 2.186170 11 H 3.495323 3.996348 3.393292 2.186170 1.100144 12 H 2.193082 3.525791 3.910493 3.437349 2.137391 13 H 1.125737 2.173816 3.311259 3.745989 3.277849 14 H 2.165529 1.126726 2.109587 3.142576 3.623202 15 C 3.184411 3.492594 3.388861 3.210294 2.889566 16 C 3.492585 3.184373 2.771916 2.889587 3.210398 17 C 3.622732 3.108424 3.200175 3.846341 4.252795 18 O 3.409335 3.409408 3.974761 4.550974 4.550948 19 C 3.108423 3.622809 4.078708 4.252725 3.846249 20 H 3.573987 4.119906 3.878024 3.315396 2.645422 21 H 4.119908 3.573905 2.698256 2.645493 3.315591 22 O 3.534551 4.388826 5.057695 5.177864 4.513811 23 O 4.388714 3.534532 3.616486 4.513970 5.177968 6 7 8 9 10 6 C 0.000000 7 H 2.109589 0.000000 8 H 3.311289 2.887311 0.000000 9 H 3.910493 4.204061 2.489131 0.000000 10 H 3.393292 4.686787 4.206761 2.500398 0.000000 11 H 2.140394 4.052676 4.827055 4.312969 2.466187 12 H 1.101889 2.534086 4.192128 5.007613 4.312968 13 H 2.139375 1.797518 2.272135 4.192091 4.827018 14 H 3.281360 2.247047 1.797519 2.534105 4.052652 15 C 2.771975 4.272072 3.470305 4.098979 3.845220 16 C 3.388951 4.613948 2.995101 3.167207 3.384066 17 C 4.078715 4.674020 2.405900 3.388164 4.487632 18 O 3.974694 4.371412 2.686978 4.413509 5.367113 19 C 3.200114 4.090890 3.310208 4.782312 5.074227 20 H 2.698353 4.559773 4.326982 4.685927 3.820909 21 H 3.878173 5.195451 3.528637 2.852683 2.791814 22 O 3.616372 4.301329 4.123096 5.844975 6.052272 23 O 5.057696 5.337905 2.625757 3.448963 5.066049 11 12 13 14 15 11 H 0.000000 12 H 2.500397 0.000000 13 H 4.206745 2.489145 0.000000 14 H 4.686734 4.204025 2.887346 0.000000 15 C 3.384054 3.167322 2.995131 4.613955 0.000000 16 C 3.845368 4.099102 3.470234 4.272029 1.352055 17 C 5.074327 4.782310 3.310026 4.090908 2.304600 18 O 5.367083 4.413408 2.686812 4.371519 2.355704 19 C 4.487517 3.388095 2.405892 4.674119 1.495188 20 H 2.791738 2.852895 3.528747 5.195437 1.090361 21 H 3.821186 4.686123 4.326918 4.559668 2.218198 22 O 5.065832 3.448805 2.625825 5.338055 2.507301 23 O 6.052416 5.844953 4.122859 4.301330 3.507012 16 17 18 19 20 16 C 0.000000 17 C 1.495189 0.000000 18 O 2.355704 1.410611 0.000000 19 C 2.304600 2.274752 1.410612 0.000000 20 H 2.218198 3.379585 3.383505 2.267939 0.000000 21 H 1.090361 2.267939 3.383505 3.379585 2.759883 22 O 3.507012 3.405668 2.241539 1.217692 2.929565 23 O 2.507301 1.217692 2.241539 3.405668 4.566785 21 22 23 21 H 0.000000 22 O 4.566785 0.000000 23 O 2.929566 4.446990 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1594500 0.8098687 0.6432796 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8875380132 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.813495557263E-01 A.U. after 12 cycles Convg = 0.3610D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.13D-03 Max=5.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.64D-04 Max=8.63D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=1.97D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=4.30D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.76D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.40D-07 Max=1.41D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.62D-08 Max=1.26D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.81 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 -0.002178272 0.000015019 0.001458438 2 6 -0.002178207 -0.000015348 0.001458498 3 6 -0.004161435 -0.000254567 0.002584980 4 6 -0.000357324 -0.000061445 0.000297318 5 6 -0.000357062 0.000061374 0.000297100 6 6 -0.004161184 0.000254027 0.002584835 7 1 0.000042158 0.000006389 0.000221780 8 1 -0.000165882 0.000030434 -0.000128338 9 1 -0.000614739 0.000003543 0.000387786 10 1 0.000055205 0.000006091 -0.000029987 11 1 0.000055261 -0.000006093 -0.000030028 12 1 -0.000614697 -0.000003619 0.000387766 13 1 -0.000165899 -0.000030426 -0.000128331 14 1 0.000042181 -0.000006423 0.000221804 15 6 0.003974892 -0.000032143 -0.003277420 16 6 0.003974643 0.000032626 -0.003277178 17 6 0.001918516 -0.000000319 -0.001250138 18 8 0.000771184 0.000000089 0.000048172 19 6 0.001918662 0.000000604 -0.001250236 20 1 0.000324038 -0.000005352 -0.000270898 21 1 0.000323975 0.000005391 -0.000270836 22 8 0.000777005 -0.000039007 -0.000017450 23 8 0.000776981 0.000039156 -0.000017635 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161435 RMS 0.001368907 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.50995 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092335 0.760858 1.493838 2 6 0 -1.092333 -0.761112 1.493758 3 6 0 -1.707054 -1.406466 0.308400 4 6 0 -2.366000 -0.723737 -0.644294 5 6 0 -2.366032 0.723699 -0.644201 6 6 0 -1.707109 1.406334 0.308576 7 1 0 -1.655030 1.123909 2.399764 8 1 0 -0.037354 -1.135292 1.615255 9 1 0 -1.633457 -2.505547 0.280421 10 1 0 -2.882285 -1.232895 -1.471660 11 1 0 -2.882350 1.232940 -1.471493 12 1 0 -1.633561 2.505423 0.280736 13 1 0 -0.037351 1.135029 1.615327 14 1 0 -1.655070 -1.124262 2.399618 15 6 0 0.462686 0.675844 -1.311313 16 6 0 0.462765 -0.675853 -1.311300 17 6 0 1.448564 -1.137282 -0.285979 18 8 0 2.026616 0.000102 0.315673 19 6 0 1.448432 1.137408 -0.286003 20 1 0 -0.116398 1.379636 -1.909866 21 1 0 -0.116233 -1.379725 -1.909841 22 8 0 1.826500 2.223527 0.114090 23 8 0 1.826755 -2.223349 0.114138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521970 0.000000 3 C 2.545670 1.483049 0.000000 4 C 2.897906 2.488953 1.344602 0.000000 5 C 2.488955 2.897902 2.424727 1.447436 0.000000 6 C 1.483049 2.545669 2.812800 2.424728 1.344602 7 H 1.126558 2.165821 3.283186 3.631194 3.151415 8 H 2.173272 1.125945 2.137593 3.270708 3.739482 9 H 3.526272 2.192727 1.101898 2.136952 3.437967 10 H 3.996642 3.495741 2.140071 1.100148 2.186198 11 H 3.495742 3.996639 3.393495 2.186198 1.100148 12 H 2.192726 3.526272 3.912676 3.437968 2.136952 13 H 1.125946 2.173273 3.309858 3.739452 3.270690 14 H 2.165822 1.126559 2.110814 3.151388 3.631151 15 C 3.208456 3.514448 3.415736 3.225710 2.906712 16 C 3.514438 3.208418 2.804520 2.906733 3.225811 17 C 3.636874 3.124920 3.222371 3.853609 4.259426 18 O 3.419748 3.419821 3.989834 4.554180 4.554152 19 C 3.124920 3.636951 4.096547 4.259357 3.853518 20 H 3.594516 4.137621 3.900417 3.329649 2.663272 21 H 4.137620 3.594431 2.729839 2.663339 3.329839 22 O 3.544390 4.396719 5.069577 5.180595 4.516837 23 O 4.396607 3.544371 3.632195 4.516995 5.180698 6 7 8 9 10 6 C 0.000000 7 H 2.110817 0.000000 8 H 3.309888 2.887269 0.000000 9 H 3.912676 4.202979 2.491370 0.000000 10 H 3.393495 4.695594 4.199071 2.499800 0.000000 11 H 2.140071 4.062615 4.819808 4.313377 2.465835 12 H 1.101898 2.529688 4.193283 5.010969 4.313377 13 H 2.137591 1.797874 2.270321 4.193247 4.819771 14 H 3.283152 2.248171 1.797875 2.529706 4.062591 15 C 2.804579 4.296228 3.477794 4.129004 3.854585 16 C 3.415823 4.636399 3.004318 3.205542 3.394903 17 C 4.096553 4.685989 2.413016 3.419329 4.491240 18 O 3.989767 4.377316 2.690354 4.435725 5.367695 19 C 3.222310 4.104267 3.314741 4.805205 5.077325 20 H 2.729937 4.583197 4.331003 4.710995 3.829814 21 H 3.900562 5.216203 3.534441 2.892524 2.804390 22 O 3.632082 4.307495 4.124211 5.862005 6.052612 23 O 5.069576 5.343319 2.629092 3.475680 5.066637 11 12 13 14 15 11 H 0.000000 12 H 2.499799 0.000000 13 H 4.199055 2.491384 0.000000 14 H 4.695543 4.202944 2.887304 0.000000 15 C 3.394890 3.205656 3.004348 4.636408 0.000000 16 C 3.854730 4.129125 3.477722 4.296185 1.351697 17 C 5.077422 4.805201 3.314559 4.104284 2.304493 18 O 5.367662 4.435622 2.690189 4.377423 2.355756 19 C 4.491124 3.419260 2.413009 4.686090 1.495325 20 H 2.804315 2.892735 3.534553 5.216193 1.090379 21 H 3.830087 4.711187 4.330937 4.583091 2.217824 22 O 5.066420 3.475523 2.629160 5.343469 2.507406 23 O 6.052754 5.861981 4.123975 4.307496 3.506838 16 17 18 19 20 16 C 0.000000 17 C 1.495326 0.000000 18 O 2.355756 1.410592 0.000000 19 C 2.304493 2.274689 1.410593 0.000000 20 H 2.217824 3.379495 3.383584 2.268104 0.000000 21 H 1.090379 2.268105 3.383584 3.379495 2.759361 22 O 3.506838 3.405573 2.241495 1.217647 2.929744 23 O 2.507407 1.217647 2.241495 3.405573 4.566611 21 22 23 21 H 0.000000 22 O 4.566611 0.000000 23 O 2.929744 4.446876 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1562540 0.8043441 0.6406810 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3237638805 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.822410021681E-01 A.U. after 12 cycles Convg = 0.3032D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.03D-03 Max=4.95D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.49D-04 Max=8.38D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=1.80D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.35D-06 Max=4.79D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.01D-06 Max=1.17D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.39D-07 Max=1.37D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.60D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.90D-09 Max=1.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002125859 0.000013493 0.001392452 2 6 -0.002125802 -0.000013800 0.001392496 3 6 -0.003792336 -0.000194429 0.002335494 4 6 -0.000419592 -0.000052283 0.000343509 5 6 -0.000419388 0.000052211 0.000343340 6 6 -0.003792136 0.000193951 0.002335380 7 1 0.000015843 0.000006513 0.000199667 8 1 -0.000165934 0.000027252 -0.000101088 9 1 -0.000550429 0.000010005 0.000343700 10 1 0.000042996 0.000005343 -0.000020343 11 1 0.000043040 -0.000005345 -0.000020375 12 1 -0.000550394 -0.000010072 0.000343683 13 1 -0.000165949 -0.000027247 -0.000101081 14 1 0.000015863 -0.000006545 0.000199687 15 6 0.003710361 -0.000023986 -0.003011109 16 6 0.003710147 0.000024432 -0.003010906 17 6 0.001777288 -0.000000679 -0.001139286 18 8 0.000777712 0.000000081 -0.000020523 19 6 0.001777423 0.000000930 -0.001139378 20 1 0.000322928 -0.000004333 -0.000268795 21 1 0.000322876 0.000004371 -0.000268746 22 8 0.000795685 -0.000044673 -0.000063822 23 8 0.000795657 0.000044810 -0.000063957 ------------------------------------------------------------------- Cartesian Forces: Max 0.003792336 RMS 0.001268781 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 4.77527 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100225 0.760844 1.498909 2 6 0 -1.100223 -0.761100 1.498828 3 6 0 -1.720606 -1.407093 0.316866 4 6 0 -2.367781 -0.723843 -0.643061 5 6 0 -2.367813 0.723804 -0.642968 6 6 0 -1.720660 1.406960 0.317042 7 1 0 -1.655374 1.124473 2.409044 8 1 0 -0.043719 -1.134415 1.611321 9 1 0 -1.656551 -2.506912 0.294930 10 1 0 -2.880801 -1.232733 -1.472621 11 1 0 -2.880865 1.232778 -1.472456 12 1 0 -1.656653 2.506785 0.295245 13 1 0 -0.043717 1.134152 1.611394 14 1 0 -1.655414 -1.124828 2.408899 15 6 0 0.476169 0.675688 -1.322267 16 6 0 0.476247 -0.675696 -1.322253 17 6 0 1.454986 -1.137252 -0.290067 18 8 0 2.028835 0.000103 0.315593 19 6 0 1.454855 1.137379 -0.290091 20 1 0 -0.102313 1.379390 -1.921536 21 1 0 -0.102151 -1.379476 -1.921510 22 8 0 1.828778 2.223451 0.113879 23 8 0 1.829033 -2.223273 0.113926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521945 0.000000 3 C 2.545987 1.482975 0.000000 4 C 2.898108 2.489133 1.344294 0.000000 5 C 2.489134 2.898105 2.425053 1.447647 0.000000 6 C 1.482975 2.545986 2.814053 2.425054 1.344294 7 H 1.126394 2.166119 3.284858 3.638564 3.159570 8 H 2.172752 1.126153 2.135865 3.263752 3.733124 9 H 3.526655 2.192426 1.101901 2.136589 3.438470 10 H 3.996847 3.496055 2.139794 1.100149 2.186211 11 H 3.496056 3.996844 3.393641 2.186211 1.100149 12 H 2.192425 3.526656 3.914460 3.438470 2.136589 13 H 1.126153 2.172753 3.308426 3.733093 3.263733 14 H 2.166120 1.126394 2.111995 3.159544 3.638522 15 C 3.232847 3.536658 3.442464 3.241614 2.924379 16 C 3.536646 3.232809 2.836868 2.924400 3.241713 17 C 3.651344 3.141772 3.244314 3.861226 4.266364 18 O 3.430741 3.430813 4.004811 4.557779 4.557751 19 C 3.141773 3.651422 4.114158 4.266296 3.861134 20 H 3.616334 4.156491 3.923494 3.345210 2.682726 21 H 4.156488 3.616248 2.762334 2.682791 3.345397 22 O 3.554797 4.405074 5.081356 5.183687 4.520302 23 O 4.404962 3.554778 3.647913 4.520461 5.183789 6 7 8 9 10 6 C 0.000000 7 H 2.111998 0.000000 8 H 3.308456 2.887277 0.000000 9 H 3.914460 4.201957 2.493563 0.000000 10 H 3.393641 4.703766 4.191587 2.499312 0.000000 11 H 2.139794 4.071806 4.812763 4.313686 2.465511 12 H 1.101901 2.525655 4.194276 5.013697 4.313685 13 H 2.135863 1.798271 2.268567 4.194241 4.812726 14 H 3.284825 2.249301 1.798272 2.525673 4.071783 15 C 2.836926 4.320598 3.486072 4.158457 3.864443 16 C 3.442549 4.659077 3.014407 3.243063 3.406269 17 C 4.114162 4.698398 2.421034 3.449616 4.495175 18 O 4.004743 4.384078 2.694721 4.457310 5.368623 19 C 3.244254 4.118134 3.319961 4.827417 5.080720 20 H 2.762434 4.607701 4.336327 4.736214 3.839883 21 H 3.923636 5.237936 3.541803 2.932555 2.818498 22 O 3.647800 4.314493 4.125996 5.878488 6.053290 23 O 5.081355 5.349398 2.633439 3.501786 5.067626 11 12 13 14 15 11 H 0.000000 12 H 2.499311 0.000000 13 H 4.191570 2.493578 0.000000 14 H 4.703717 4.201922 2.887312 0.000000 15 C 3.406256 3.243176 3.014437 4.659088 0.000000 16 C 3.864587 4.158575 3.486000 4.320555 1.351384 17 C 5.080816 4.827411 3.319780 4.118150 2.304403 18 O 5.368590 4.457207 2.694557 4.384186 2.355796 19 C 4.495059 3.449547 2.421027 4.698500 1.495450 20 H 2.818424 2.932766 3.541916 5.237929 1.090395 21 H 3.840153 4.736403 4.336260 4.607593 2.217487 22 O 5.067408 3.501628 2.633507 5.349549 2.507516 23 O 6.053431 5.878463 4.125761 4.314493 3.506689 16 17 18 19 20 16 C 0.000000 17 C 1.495451 0.000000 18 O 2.355796 1.410568 0.000000 19 C 2.304403 2.274631 1.410569 0.000000 20 H 2.217487 3.379402 3.383633 2.268250 0.000000 21 H 1.090395 2.268250 3.383633 3.379402 2.758866 22 O 3.506689 3.405469 2.241426 1.217605 2.929926 23 O 2.507516 1.217605 2.241426 3.405469 4.566441 21 22 23 21 H 0.000000 22 O 4.566441 0.000000 23 O 2.929926 4.446724 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1531436 0.7987457 0.6380110 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.7544931410 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.830667221701E-01 A.U. after 12 cycles Convg = 0.2883D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.95D-03 Max=4.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.34D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.84D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=1.74D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.68D-06 Max=5.26D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.16D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.33D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.59D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=1.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.48 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 -0.002058443 0.000011906 0.001322815 2 6 -0.002058394 -0.000012192 0.001322849 3 6 -0.003453935 -0.000146116 0.002108690 4 6 -0.000483360 -0.000044229 0.000385252 5 6 -0.000483207 0.000044154 0.000385125 6 6 -0.003453769 0.000145689 0.002108594 7 1 -0.000005790 0.000006495 0.000179936 8 1 -0.000163714 0.000024274 -0.000077481 9 1 -0.000491573 0.000013993 0.000303725 10 1 0.000030722 0.000004694 -0.000011418 11 1 0.000030756 -0.000004696 -0.000011442 12 1 -0.000491544 -0.000014051 0.000303710 13 1 -0.000163726 -0.000024272 -0.000077476 14 1 -0.000005773 -0.000006524 0.000179952 15 6 0.003474649 -0.000017478 -0.002776986 16 6 0.003474472 0.000017891 -0.002776822 17 6 0.001649713 -0.000000435 -0.001040636 18 8 0.000764302 0.000000071 -0.000059807 19 6 0.001649832 0.000000662 -0.001040716 20 1 0.000320085 -0.000003550 -0.000263905 21 1 0.000320042 0.000003587 -0.000263868 22 8 0.000799347 -0.000046853 -0.000099999 23 8 0.000799310 0.000046980 -0.000100089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474649 RMS 0.001177995 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.04060 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108430 0.760834 1.504091 2 6 0 -1.108427 -0.761090 1.504011 3 6 0 -1.733902 -1.407601 0.325110 4 6 0 -2.369954 -0.723930 -0.641562 5 6 0 -2.369985 0.723891 -0.641469 6 6 0 -1.733956 1.407467 0.325285 7 1 0 -1.656602 1.125032 2.418021 8 1 0 -0.050553 -1.133573 1.608104 9 1 0 -1.678763 -2.507999 0.308751 10 1 0 -2.879790 -1.232583 -1.473226 11 1 0 -2.879852 1.232629 -1.473062 12 1 0 -1.678864 2.507869 0.309065 13 1 0 -0.050551 1.133310 1.608176 14 1 0 -1.656641 -1.125389 2.417876 15 6 0 0.489797 0.675552 -1.333180 16 6 0 0.489874 -0.675558 -1.333165 17 6 0 1.461421 -1.137223 -0.294090 18 8 0 2.031158 0.000103 0.315425 19 6 0 1.461290 1.137351 -0.294114 20 1 0 -0.087310 1.379171 -1.933892 21 1 0 -0.087150 -1.379256 -1.933865 22 8 0 1.831222 2.223362 0.113555 23 8 0 1.831477 -2.223184 0.113601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521924 0.000000 3 C 2.546237 1.482903 0.000000 4 C 2.898240 2.489239 1.344033 0.000000 5 C 2.489241 2.898238 2.425312 1.447821 0.000000 6 C 1.482903 2.546236 2.815068 2.425312 1.344033 7 H 1.126233 2.166418 3.286409 3.645351 3.167067 8 H 2.172256 1.126356 2.134205 3.257058 3.726999 9 H 3.526951 2.192172 1.101900 2.136292 3.438869 10 H 3.996980 3.496279 2.139556 1.100148 2.186209 11 H 3.496280 3.996977 3.393736 2.186209 1.100148 12 H 2.192172 3.526952 3.915890 3.438869 2.136292 13 H 1.126356 2.172258 3.306986 3.726968 3.257039 14 H 2.166419 1.126233 2.113122 3.167041 3.645311 15 C 3.257562 3.559201 3.469047 3.258076 2.942643 16 C 3.559188 3.257522 2.868963 2.942664 3.258173 17 C 3.666089 3.158918 3.265977 3.869235 4.273651 18 O 3.442187 3.442259 4.019627 4.561780 4.561752 19 C 3.158919 3.666167 4.131522 4.273584 3.869144 20 H 3.639335 4.176431 3.947209 3.362085 2.703766 21 H 4.176426 3.639248 2.795633 2.703829 3.362268 22 O 3.565689 4.413827 5.093011 5.187158 4.524225 23 O 4.413714 3.565669 3.663583 4.524384 5.187260 6 7 8 9 10 6 C 0.000000 7 H 2.113125 0.000000 8 H 3.307016 2.887327 0.000000 9 H 3.915890 4.201003 2.495683 0.000000 10 H 3.393736 4.711299 4.184373 2.498918 0.000000 11 H 2.139556 4.080251 4.805979 4.313905 2.465213 12 H 1.101900 2.521989 4.195116 5.015868 4.313904 13 H 2.134203 1.798698 2.266882 4.195081 4.805942 14 H 3.286377 2.250421 1.798699 2.522005 4.080228 15 C 2.869021 4.345177 3.495148 4.187312 3.874882 16 C 3.469131 4.681974 3.025377 3.279743 3.418264 17 C 4.131526 4.711201 2.429901 3.478965 4.499508 18 O 4.019559 4.391577 2.699955 4.478184 5.369935 19 C 3.265917 4.132442 3.325838 4.848913 5.084474 20 H 2.795733 4.633186 4.342922 4.761540 3.851158 21 H 3.947347 5.260565 3.550668 2.972644 2.834173 22 O 3.663469 4.322246 4.128410 5.894393 6.054343 23 O 5.093009 5.356080 2.638717 3.527178 5.069058 11 12 13 14 15 11 H 0.000000 12 H 2.498917 0.000000 13 H 4.184357 2.495697 0.000000 14 H 4.711252 4.200969 2.887361 0.000000 15 C 3.418251 3.279854 3.025408 4.681987 0.000000 16 C 3.875023 4.187428 3.495075 4.345134 1.351110 17 C 5.084568 4.848906 3.325657 4.132458 2.304326 18 O 5.369901 4.478080 2.699792 4.391685 2.355828 19 C 4.499390 3.478895 2.429895 4.711303 1.495565 20 H 2.834101 2.972854 3.550782 5.260562 1.090407 21 H 3.851424 4.761726 4.342854 4.633077 2.217189 22 O 5.068839 3.527020 2.638784 5.356232 2.507624 23 O 6.054483 5.894367 4.128175 4.322245 3.506558 16 17 18 19 20 16 C 0.000000 17 C 1.495565 0.000000 18 O 2.355828 1.410539 0.000000 19 C 2.304325 2.274575 1.410540 0.000000 20 H 2.217189 3.379314 3.383662 2.268372 0.000000 21 H 1.090407 2.268372 3.383662 3.379314 2.758428 22 O 3.506558 3.405358 2.241341 1.217565 2.930096 23 O 2.507624 1.217565 2.241341 3.405358 4.566283 21 22 23 21 H 0.000000 22 O 4.566283 0.000000 23 O 2.930096 4.446546 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501180 0.7930875 0.6352737 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1806247292 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.838327834807E-01 A.U. after 12 cycles Convg = 0.2621D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.63D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.21D-04 Max=8.04D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.89D-06 Max=5.58D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.03D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.36D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.57D-08 Max=1.13D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.83D-09 Max=1.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.35 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 -0.001978040 0.000010326 0.001249814 2 6 -0.001978001 -0.000010592 0.001249842 3 6 -0.003142768 -0.000107834 0.001902254 4 6 -0.000547859 -0.000036985 0.000422465 5 6 -0.000547745 0.000036905 0.000422367 6 6 -0.003142628 0.000107453 0.001902174 7 1 -0.000023235 0.000006335 0.000162179 8 1 -0.000159609 0.000021467 -0.000057199 9 1 -0.000437732 0.000016017 0.000267568 10 1 0.000018305 0.000004114 -0.000003124 11 1 0.000018331 -0.000004116 -0.000003142 12 1 -0.000437707 -0.000016068 0.000267554 13 1 -0.000159620 -0.000021467 -0.000057194 14 1 -0.000023221 -0.000006361 0.000162192 15 6 0.003263806 -0.000012239 -0.002570080 16 6 0.003263664 0.000012623 -0.002569955 17 6 0.001533554 0.000000145 -0.000952187 18 8 0.000733783 0.000000064 -0.000075861 19 6 0.001533659 0.000000058 -0.000952253 20 1 0.000315839 -0.000003053 -0.000256880 21 1 0.000315806 0.000003088 -0.000256853 22 8 0.000790733 -0.000046619 -0.000126813 23 8 0.000790683 0.000046739 -0.000126868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263806 RMS 0.001095156 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.30592 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116885 0.760825 1.509352 2 6 0 -1.116883 -0.761082 1.509271 3 6 0 -1.746917 -1.408006 0.333115 4 6 0 -2.372563 -0.724001 -0.639783 5 6 0 -2.372594 0.723961 -0.639690 6 6 0 -1.746970 1.407869 0.333289 7 1 0 -1.658649 1.125579 2.426684 8 1 0 -0.057782 -1.132770 1.605580 9 1 0 -1.700034 -2.508844 0.321855 10 1 0 -2.879338 -1.232446 -1.473438 11 1 0 -2.879399 1.232492 -1.473276 12 1 0 -1.700135 2.508711 0.322169 13 1 0 -0.057781 1.132507 1.605653 14 1 0 -1.658687 -1.125936 2.426541 15 6 0 0.503593 0.675432 -1.344073 16 6 0 0.503670 -0.675437 -1.344059 17 6 0 1.467868 -1.137195 -0.298050 18 8 0 2.033535 0.000103 0.315223 19 6 0 1.467738 1.137323 -0.298074 20 1 0 -0.071430 1.378990 -1.946869 21 1 0 -0.071271 -1.379073 -1.946840 22 8 0 1.833806 2.223267 0.113131 23 8 0 1.834061 -2.223088 0.113177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521907 0.000000 3 C 2.546428 1.482834 0.000000 4 C 2.898312 2.489285 1.343810 0.000000 5 C 2.489286 2.898310 2.425511 1.447962 0.000000 6 C 1.482834 2.546428 2.815875 2.425511 1.343810 7 H 1.126079 2.166714 3.287838 3.651553 3.173904 8 H 2.171787 1.126553 2.132628 3.250686 3.721162 9 H 3.527172 2.191961 1.101894 2.136049 3.439177 10 H 3.997050 3.496425 2.139353 1.100145 2.186197 11 H 3.496426 3.997047 3.393787 2.186197 1.100145 12 H 2.191961 3.527173 3.917012 3.439177 2.136049 13 H 1.126554 2.171789 3.305561 3.721131 3.250666 14 H 2.166715 1.126079 2.114185 3.173879 3.651514 15 C 3.282572 3.582051 3.495493 3.275166 2.961581 16 C 3.582038 3.282532 2.900812 2.961601 3.275262 17 C 3.681049 3.176288 3.287332 3.877682 4.281328 18 O 3.453952 3.454025 4.034217 4.566187 4.566158 19 C 3.176289 3.681128 4.148627 4.281262 3.877591 20 H 3.663409 4.197355 3.971515 3.380275 2.726378 21 H 4.197348 3.663321 2.829632 2.726438 3.380456 22 O 3.576975 4.422908 5.104519 5.191032 4.528626 23 O 4.422795 3.576955 3.679149 4.528785 5.191132 6 7 8 9 10 6 C 0.000000 7 H 2.114188 0.000000 8 H 3.305590 2.887409 0.000000 9 H 3.917011 4.200125 2.497704 0.000000 10 H 3.393787 4.718190 4.177496 2.498605 0.000000 11 H 2.139353 4.087952 4.799515 4.314045 2.464938 12 H 1.101894 2.518683 4.195814 5.017556 4.314045 13 H 2.132626 1.799144 2.265277 4.195780 4.799478 14 H 3.287806 2.251515 1.799145 2.518699 4.087930 15 C 2.900870 4.369959 3.505024 4.215556 3.885996 16 C 3.495574 4.705081 3.037228 3.315564 3.430998 17 C 4.148629 4.724344 2.439556 3.507322 4.504311 18 O 4.034148 4.399680 2.705924 4.498266 5.371668 19 C 3.287272 4.147136 3.332331 4.869664 5.088650 20 H 2.829733 4.659555 4.350749 4.786932 3.863688 21 H 3.971650 5.284010 3.560974 3.012678 2.851465 22 O 3.679035 4.330669 4.131403 5.909693 6.055814 23 O 5.104516 5.363293 2.644830 3.551765 5.070982 11 12 13 14 15 11 H 0.000000 12 H 2.498604 0.000000 13 H 4.177479 2.497718 0.000000 14 H 4.718144 4.200091 2.887442 0.000000 15 C 3.430984 3.315674 3.037259 4.705095 0.000000 16 C 3.886135 4.215670 3.504951 4.369915 1.350869 17 C 5.088743 4.869655 3.332151 4.147152 2.304259 18 O 5.371633 4.498161 2.705762 4.399788 2.355856 19 C 4.504193 3.507253 2.439550 4.724447 1.495671 20 H 2.851394 3.012886 3.561089 5.284009 1.090416 21 H 3.863951 4.787115 4.350680 4.659445 2.216933 22 O 5.070762 3.551607 2.644897 5.363445 2.507728 23 O 6.055954 5.909665 4.131170 4.330668 3.506444 16 17 18 19 20 16 C 0.000000 17 C 1.495671 0.000000 18 O 2.355856 1.410507 0.000000 19 C 2.304259 2.274518 1.410507 0.000000 20 H 2.216933 3.379235 3.383677 2.268472 0.000000 21 H 1.090416 2.268472 3.383676 3.379235 2.758063 22 O 3.506443 3.405243 2.241248 1.217526 2.930244 23 O 2.507728 1.217526 2.241248 3.405244 4.566142 21 22 23 21 H 0.000000 22 O 4.566142 0.000000 23 O 2.930243 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): 1.1471765 0.7873835 0.6324739 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.6030967079 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.845444551714E-01 A.U. after 12 cycles Convg = 0.2434D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.80D-03 Max=4.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.08D-04 Max=7.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.77D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=1.94D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.03D-06 Max=5.78D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.34D-07 Max=1.26D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.55D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.79D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001886922 0.000008810 0.001174071 2 6 -0.001886892 -0.000009056 0.001174096 3 6 -0.002856470 -0.000078034 0.001714463 4 6 -0.000612134 -0.000030386 0.000455116 5 6 -0.000612050 0.000030300 0.000455042 6 6 -0.002856347 0.000077694 0.001714391 7 1 -0.000036934 0.000006042 0.000146104 8 1 -0.000153982 0.000018825 -0.000039980 9 1 -0.000388571 0.000016521 0.000234980 10 1 0.000005797 0.000003583 0.000004562 11 1 0.000005816 -0.000003586 0.000004548 12 1 -0.000388549 -0.000016565 0.000234967 13 1 -0.000153990 -0.000018827 -0.000039975 14 1 -0.000036922 -0.000006066 0.000146115 15 6 0.003074614 -0.000007983 -0.002386355 16 6 0.003074508 0.000008341 -0.002386266 17 6 0.001427112 0.000000887 -0.000872400 18 8 0.000689230 0.000000056 -0.000074090 19 6 0.001427199 -0.000000702 -0.000872452 20 1 0.000310499 -0.000002852 -0.000248299 21 1 0.000310474 0.000002886 -0.000248281 22 8 0.000772290 -0.000044833 -0.000145166 23 8 0.000772226 0.000044945 -0.000145191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074614 RMS 0.001019294 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.57125 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125526 0.760817 1.514653 2 6 0 -1.125523 -0.761076 1.514572 3 6 0 -1.759628 -1.408320 0.340866 4 6 0 -2.375654 -0.724058 -0.637710 5 6 0 -2.375685 0.724018 -0.637617 6 6 0 -1.759681 1.408183 0.341041 7 1 0 -1.661442 1.126104 2.435024 8 1 0 -0.065332 -1.132012 1.603717 9 1 0 -1.720317 -2.509484 0.334222 10 1 0 -2.879534 -1.232320 -1.473225 11 1 0 -2.879594 1.232365 -1.473063 12 1 0 -1.720416 2.509348 0.334535 13 1 0 -0.065331 1.131749 1.603790 14 1 0 -1.661480 -1.126463 2.434881 15 6 0 0.517582 0.675327 -1.354968 16 6 0 0.517659 -0.675329 -1.354952 17 6 0 1.474326 -1.137165 -0.301946 18 8 0 2.035914 0.000103 0.315039 19 6 0 1.474196 1.137295 -0.301970 20 1 0 -0.054707 1.378851 -1.960408 21 1 0 -0.054549 -1.378932 -1.960378 22 8 0 1.836504 2.223170 0.112623 23 8 0 1.836758 -2.222990 0.112670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521893 0.000000 3 C 2.546570 1.482768 0.000000 4 C 2.898333 2.489280 1.343620 0.000000 5 C 2.489280 2.898332 2.425659 1.448075 0.000000 6 C 1.482767 2.546569 2.816503 2.425660 1.343620 7 H 1.125933 2.167000 3.289141 3.657170 3.180085 8 H 2.171347 1.126742 2.131145 3.244690 3.715664 9 H 3.527330 2.191788 1.101885 2.135852 3.439405 10 H 3.997068 3.496506 2.139180 1.100141 2.186175 11 H 3.496506 3.997066 3.393801 2.186175 1.100141 12 H 2.191788 3.527331 3.917870 3.439406 2.135852 13 H 1.126742 2.171348 3.304175 3.715633 3.244670 14 H 2.167001 1.125933 2.115177 3.180061 3.657132 15 C 3.307844 3.605178 3.521807 3.292955 2.981268 16 C 3.605164 3.307805 2.932425 2.981287 3.293050 17 C 3.696159 3.193806 3.308352 3.886611 4.289436 18 O 3.465900 3.465972 4.048514 4.571004 4.570975 19 C 3.193807 3.696238 4.165455 4.289370 3.886520 20 H 3.688450 4.219173 3.996366 3.399787 2.750549 21 H 4.219165 3.688361 2.864242 2.750607 3.399965 22 O 3.588563 4.432244 5.115856 5.195327 4.533525 23 O 4.432132 3.588542 3.694558 4.533684 5.195427 6 7 8 9 10 6 C 0.000000 7 H 2.115180 0.000000 8 H 3.304203 2.887513 0.000000 9 H 3.917870 4.199326 2.499604 0.000000 10 H 3.393801 4.724439 4.171015 2.498358 0.000000 11 H 2.139180 4.094915 4.793425 4.314120 2.464685 12 H 1.101885 2.515729 4.196383 5.018832 4.314120 13 H 2.131143 1.799598 2.263761 4.196350 4.793389 14 H 3.289109 2.252567 1.799598 2.515746 4.094893 15 C 2.932482 4.394927 3.515690 4.243179 3.897884 16 C 3.521887 4.728379 3.049945 3.350517 3.444582 17 C 4.165456 4.737767 2.449923 3.534644 4.509661 18 O 4.048445 4.408249 2.712491 4.517484 5.373861 19 C 3.308292 4.162149 3.339392 4.889646 5.093316 20 H 2.864343 4.686715 4.359763 4.812351 3.877526 21 H 3.996499 5.308189 3.572654 3.052559 2.870427 22 O 3.694445 4.339669 4.134922 5.924364 6.057750 23 O 5.115852 5.370956 2.651679 3.575465 5.073451 11 12 13 14 15 11 H 0.000000 12 H 2.498358 0.000000 13 H 4.170998 2.499619 0.000000 14 H 4.724394 4.199292 2.887546 0.000000 15 C 3.444568 3.350626 3.049976 4.728394 0.000000 16 C 3.898022 4.243291 3.515617 4.394884 1.350656 17 C 5.093408 4.889637 3.339213 4.162164 2.304201 18 O 5.373826 4.517379 2.712329 4.408356 2.355882 19 C 4.509544 3.534574 2.449917 4.737870 1.495770 20 H 2.870357 3.052765 3.572769 5.308190 1.090421 21 H 3.877786 4.812532 4.359693 4.686605 2.216717 22 O 5.073231 3.575307 2.651746 5.371109 2.507826 23 O 6.057888 5.924335 4.134689 4.339667 3.506341 16 17 18 19 20 16 C 0.000000 17 C 1.495770 0.000000 18 O 2.355882 1.410472 0.000000 19 C 2.304201 2.274460 1.410473 0.000000 20 H 2.216717 3.379168 3.383681 2.268547 0.000000 21 H 1.090421 2.268547 3.383681 3.379168 2.757783 22 O 3.506341 3.405127 2.241152 1.217489 2.930360 23 O 2.507826 1.217489 2.241152 3.405128 4.566021 21 22 23 21 H 0.000000 22 O 4.566021 0.000000 23 O 2.930359 4.446160 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1443184 0.7816474 0.6296169 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.0229138845 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.852064536969E-01 A.U. after 12 cycles Convg = 0.2314D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.74D-03 Max=4.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.96D-04 Max=7.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.11D-06 Max=5.91D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.33D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.52D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.75D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001787487 0.000007401 0.001096466 2 6 -0.001787467 -0.000007628 0.001096489 3 6 -0.002593533 -0.000055323 0.001544036 4 6 -0.000675041 -0.000024359 0.000483205 5 6 -0.000674977 0.000024266 0.000483146 6 6 -0.002593428 0.000055018 0.001543973 7 1 -0.000047282 0.000005638 0.000131503 8 1 -0.000147171 0.000016356 -0.000025609 9 1 -0.000343856 0.000015896 0.000205760 10 1 -0.000006680 0.000003091 0.000011639 11 1 -0.000006666 -0.000003096 0.000011628 12 1 -0.000343837 -0.000015935 0.000205748 13 1 -0.000147178 -0.000016360 -0.000025606 14 1 -0.000047272 -0.000005659 0.000131513 15 6 0.002904493 -0.000004496 -0.002222569 16 6 0.002904415 0.000004833 -0.002222509 17 6 0.001329129 0.000001676 -0.000800122 18 8 0.000633737 0.000000049 -0.000059169 19 6 0.001329201 -0.000001510 -0.000800159 20 1 0.000304353 -0.000002938 -0.000238660 21 1 0.000304335 0.000002972 -0.000238649 22 8 0.000746145 -0.000042149 -0.000156025 23 8 0.000746067 0.000042256 -0.000156027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904493 RMS 0.000949764 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= -0.0000001511 Current lowest Hessian eigenvalue = 0.0000003199 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.83658 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134284 0.760811 1.519956 2 6 0 -1.134282 -0.761071 1.519875 3 6 0 -1.772017 -1.408560 0.348354 4 6 0 -2.379270 -0.724102 -0.635333 5 6 0 -2.379300 0.724062 -0.635241 6 6 0 -1.772068 1.408421 0.348528 7 1 0 -1.664897 1.126601 2.443030 8 1 0 -0.073125 -1.131304 1.602471 9 1 0 -1.739571 -2.509952 0.345842 10 1 0 -2.880465 -1.232203 -1.472553 11 1 0 -2.880524 1.232248 -1.472391 12 1 0 -1.739669 2.509815 0.346155 13 1 0 -0.073125 1.131040 1.602543 14 1 0 -1.664934 -1.126961 2.442888 15 6 0 0.531785 0.675233 -1.365879 16 6 0 0.531861 -0.675234 -1.365864 17 6 0 1.480790 -1.137135 -0.305777 18 8 0 2.038244 0.000103 0.314920 19 6 0 1.480660 1.137265 -0.305802 20 1 0 -0.037176 1.378755 -1.974454 21 1 0 -0.037020 -1.378834 -1.974423 22 8 0 1.839288 2.223073 0.112049 23 8 0 1.839542 -2.222894 0.112096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521883 0.000000 3 C 2.546670 1.482704 0.000000 4 C 2.898315 2.489234 1.343458 0.000000 5 C 2.489235 2.898313 2.425764 1.448164 0.000000 6 C 1.482704 2.546669 2.816982 2.425764 1.343458 7 H 1.125797 2.167273 3.290317 3.662206 3.185618 8 H 2.170937 1.126920 2.129768 3.239118 3.710550 9 H 3.527437 2.191647 1.101873 2.135692 3.439568 10 H 3.997044 3.496533 2.139032 1.100136 2.186145 11 H 3.496534 3.997042 3.393785 2.186145 1.100136 12 H 2.191646 3.527437 3.918509 3.439568 2.135692 13 H 1.126920 2.170939 3.302847 3.710519 3.239098 14 H 2.167274 1.125797 2.116090 3.185595 3.662169 15 C 3.333339 3.628543 3.547998 3.311507 3.001771 16 C 3.628528 3.333300 2.963808 3.001791 3.311601 17 C 3.711349 3.211391 3.329010 3.896058 4.298011 18 O 3.477891 3.477963 4.062454 4.576230 4.576201 19 C 3.211393 3.711428 4.181992 4.297946 3.895967 20 H 3.714350 4.241796 4.021720 3.420622 2.776267 21 H 4.241787 3.714261 2.899377 2.776324 3.420798 22 O 3.600353 4.441758 5.127000 5.200063 4.538939 23 O 4.441645 3.600333 3.709759 4.539097 5.200163 6 7 8 9 10 6 C 0.000000 7 H 2.116093 0.000000 8 H 3.302875 2.887631 0.000000 9 H 3.918509 4.198606 2.501365 0.000000 10 H 3.393785 4.730048 4.164985 2.498167 0.000000 11 H 2.139032 4.101151 4.787760 4.314141 2.464452 12 H 1.101873 2.513117 4.196838 5.019767 4.314141 13 H 2.129766 1.800048 2.262344 4.196805 4.787723 14 H 3.290287 2.253563 1.800049 2.513133 4.101129 15 C 2.963865 4.420060 3.527122 4.270182 3.910644 16 C 3.548077 4.751844 3.063497 3.384602 3.459127 17 C 4.181992 4.751398 2.460913 3.560893 4.515633 18 O 4.062385 4.417137 2.719512 4.535771 5.376554 19 C 3.328951 4.177406 3.346963 4.908842 5.098539 20 H 2.899478 4.714575 4.369906 4.837765 3.892724 21 H 4.021851 5.333018 3.585630 3.092206 2.891116 22 O 3.709646 4.349141 4.138904 5.938386 6.060195 23 O 5.126995 5.378983 2.659150 3.598207 5.076519 11 12 13 14 15 11 H 0.000000 12 H 2.498167 0.000000 13 H 4.164968 2.501380 0.000000 14 H 4.730004 4.198573 2.887664 0.000000 15 C 3.459113 3.384709 3.063529 4.751861 0.000000 16 C 3.910781 4.270292 3.527049 4.420017 1.350467 17 C 5.098630 4.908831 3.346783 4.177420 2.304150 18 O 5.376518 4.535665 2.719351 4.417244 2.355908 19 C 4.515516 3.560823 2.460908 4.751503 1.495862 20 H 2.891048 3.092411 3.585744 5.333021 1.090423 21 H 3.892982 4.837943 4.369836 4.714465 2.216542 22 O 5.076299 3.598050 2.659216 5.379137 2.507917 23 O 6.060333 5.938356 4.138672 4.349139 3.506249 16 17 18 19 20 16 C 0.000000 17 C 1.495862 0.000000 18 O 2.355908 1.410436 0.000000 19 C 2.304150 2.274401 1.410437 0.000000 20 H 2.216542 3.379113 3.383678 2.268599 0.000000 21 H 1.090423 2.268599 3.383678 3.379113 2.757590 22 O 3.506249 3.405011 2.241057 1.217453 2.930441 23 O 2.507917 1.217453 2.241057 3.405012 4.565921 21 22 23 21 H 0.000000 22 O 4.565921 0.000000 23 O 2.930441 4.445967 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1415438 0.7758936 0.6267086 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.4411774452 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.858231228100E-01 A.U. after 12 cycles Convg = 0.2236D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.68D-03 Max=4.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.84D-04 Max=7.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.98D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.01D-06 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.32D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001682165 0.000006127 0.001018038 2 6 -0.001682152 -0.000006335 0.001018060 3 6 -0.002353045 -0.000038432 0.001390001 4 6 -0.000735329 -0.000018888 0.000506785 5 6 -0.000735281 0.000018789 0.000506739 6 6 -0.002352950 0.000038158 0.001389942 7 1 -0.000054636 0.000005147 0.000118234 8 1 -0.000139489 0.000014074 -0.000013901 9 1 -0.000303425 0.000014491 0.000179731 10 1 -0.000018939 0.000002634 0.000018092 11 1 -0.000018929 -0.000002639 0.000018084 12 1 -0.000303408 -0.000014524 0.000179721 13 1 -0.000139494 -0.000014079 -0.000013898 14 1 -0.000054629 -0.000005166 0.000118242 15 6 0.002751368 -0.000001595 -0.002076109 16 6 0.002751313 0.000001912 -0.002076072 17 6 0.001238733 0.000002475 -0.000734497 18 8 0.000570231 0.000000043 -0.000035131 19 6 0.001238795 -0.000002324 -0.000734524 20 1 0.000297652 -0.000003284 -0.000228385 21 1 0.000297639 0.000003317 -0.000228379 22 8 0.000714114 -0.000039051 -0.000160393 23 8 0.000714026 0.000039151 -0.000160379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751368 RMS 0.000886147 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.10190 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143090 0.760806 1.525221 2 6 0 -1.143088 -0.761068 1.525141 3 6 0 -1.784065 -1.408739 0.355568 4 6 0 -2.383446 -0.724136 -0.632648 5 6 0 -2.383476 0.724096 -0.632556 6 6 0 -1.784117 1.408598 0.355742 7 1 0 -1.668917 1.127063 2.450694 8 1 0 -0.081083 -1.130650 1.601784 9 1 0 -1.757772 -2.510283 0.356714 10 1 0 -2.882210 -1.232096 -1.471395 11 1 0 -2.882269 1.232141 -1.471234 12 1 0 -1.757870 2.510143 0.357027 13 1 0 -0.081083 1.130386 1.601857 14 1 0 -1.668954 -1.127424 2.450552 15 6 0 0.546218 0.675150 -1.376821 16 6 0 0.546294 -0.675149 -1.376805 17 6 0 1.487254 -1.137104 -0.309541 18 8 0 2.040475 0.000103 0.314906 19 6 0 1.487125 1.137235 -0.309566 20 1 0 -0.018871 1.378701 -1.988956 21 1 0 -0.018715 -1.378779 -1.988925 22 8 0 1.842131 2.222981 0.111428 23 8 0 1.842385 -2.222801 0.111475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521874 0.000000 3 C 2.546736 1.482643 0.000000 4 C 2.898265 2.489158 1.343320 0.000000 5 C 2.489158 2.898263 2.425833 1.448232 0.000000 6 C 1.482643 2.546736 2.817337 2.425833 1.343320 7 H 1.125672 2.167529 3.291368 3.666672 3.190518 8 H 2.170560 1.127085 2.128506 3.234009 3.705857 9 H 3.527502 2.191532 1.101858 2.135562 3.439675 10 H 3.996988 3.496519 2.138906 1.100130 2.186109 11 H 3.496519 3.996986 3.393745 2.186109 1.100130 12 H 2.191532 3.527502 3.918970 3.439675 2.135562 13 H 1.127085 2.170561 3.301597 3.705825 3.233989 14 H 2.167530 1.125672 2.116919 3.190495 3.666636 15 C 3.359010 3.652103 3.574071 3.330875 3.023150 16 C 3.652088 3.358971 2.994970 3.023169 3.330968 17 C 3.726544 3.228956 3.349282 3.906055 4.307082 18 O 3.489787 3.489859 4.075978 4.581862 4.581833 19 C 3.228959 3.726623 4.198223 4.307018 3.905964 20 H 3.741003 4.265132 4.047534 3.442777 2.803513 21 H 4.265122 3.740915 2.934963 2.803569 3.442951 22 O 3.612245 4.451367 5.137927 5.205253 4.544879 23 O 4.451253 3.612224 3.724704 4.545038 5.205352 6 7 8 9 10 6 C 0.000000 7 H 2.116921 0.000000 8 H 3.301625 2.887756 0.000000 9 H 3.918970 4.197967 2.502973 0.000000 10 H 3.393745 4.735028 4.159451 2.498020 0.000000 11 H 2.138906 4.106675 4.782559 4.314119 2.464238 12 H 1.101858 2.510829 4.197191 5.020426 4.314119 13 H 2.128503 1.800486 2.261037 4.197158 4.782522 14 H 3.291337 2.254487 1.800487 2.510845 4.106655 15 C 2.995026 4.445325 3.539280 4.296568 3.924367 16 C 3.574148 4.775445 3.077836 3.417825 3.474735 17 C 4.198222 4.765162 2.472425 3.586044 4.522294 18 O 4.075908 4.426196 2.726841 4.553072 5.379778 19 C 3.349223 4.192820 3.354972 4.927238 5.104377 20 H 2.935063 4.743044 4.381111 4.863141 3.909328 21 H 4.047663 5.358416 3.599812 3.131556 2.913582 22 O 3.724592 4.358975 4.143279 5.951744 6.063192 23 O 5.137922 5.387279 2.667123 3.619934 5.080234 11 12 13 14 15 11 H 0.000000 12 H 2.498020 0.000000 13 H 4.159433 2.502987 0.000000 14 H 4.734986 4.197934 2.887789 0.000000 15 C 3.474720 3.417930 3.077867 4.775462 0.000000 16 C 3.924503 4.296677 3.539207 4.445283 1.350299 17 C 5.104467 4.927226 3.354793 4.192834 2.304105 18 O 5.379742 4.552965 2.726681 4.426303 2.355935 19 C 4.522177 3.585974 2.472420 4.765267 1.495948 20 H 2.913514 3.131759 3.599926 5.358421 1.090422 21 H 3.909584 4.863318 4.381040 4.742934 2.216403 22 O 5.080014 3.619777 2.667189 5.387433 2.507998 23 O 6.063328 5.951713 4.143047 4.358972 3.506165 16 17 18 19 20 16 C 0.000000 17 C 1.495948 0.000000 18 O 2.355934 1.410400 0.000000 19 C 2.304105 2.274340 1.410401 0.000000 20 H 2.216403 3.379072 3.383669 2.268629 0.000000 21 H 1.090422 2.268629 3.383669 3.379072 2.757480 22 O 3.506165 3.404898 2.240966 1.217419 2.930486 23 O 2.507998 1.217419 2.240966 3.404898 4.565841 21 22 23 21 H 0.000000 22 O 4.565841 0.000000 23 O 2.930486 4.445783 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1388528 0.7701365 0.6237559 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.8591081059 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.863985460304E-01 A.U. after 11 cycles Convg = 0.9382D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.62D-03 Max=4.11D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.73D-04 Max=7.85D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.00D-06 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.31D-07 Max=1.20D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.47D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.66D-09 Max=1.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.01 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 -0.001573312 0.000005010 0.000939886 2 6 -0.001573309 -0.000005201 0.000939909 3 6 -0.002134396 -0.000026207 0.001251511 4 6 -0.000791720 -0.000014001 0.000526002 5 6 -0.000791683 0.000013896 0.000525965 6 6 -0.002134315 0.000025962 0.001251458 7 1 -0.000059338 0.000004598 0.000106194 8 1 -0.000131223 0.000011996 -0.000004672 9 1 -0.000267156 0.000012617 0.000156731 10 1 -0.000030764 0.000002211 0.000023910 11 1 -0.000030758 -0.000002217 0.000023905 12 1 -0.000267142 -0.000012647 0.000156722 13 1 -0.000131227 -0.000012002 -0.000004671 14 1 -0.000059332 -0.000004614 0.000106201 15 6 0.002613515 0.000000841 -0.001944837 16 6 0.002613489 -0.000000542 -0.001944825 17 6 0.001155274 0.000003241 -0.000674910 18 8 0.000501453 0.000000037 -0.000005366 19 6 0.001155325 -0.000003102 -0.000674926 20 1 0.000290622 -0.000003854 -0.000217807 21 1 0.000290614 0.000003886 -0.000217804 22 8 0.000677739 -0.000035886 -0.000159302 23 8 0.000677642 0.000035979 -0.000159275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613515 RMS 0.000828149 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.36722 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151873 0.760802 1.530410 2 6 0 -1.151871 -0.761065 1.530330 3 6 0 -1.795763 -1.408868 0.362505 4 6 0 -2.388209 -0.724161 -0.629653 5 6 0 -2.388239 0.724120 -0.629561 6 6 0 -1.795814 1.408726 0.362678 7 1 0 -1.673397 1.127485 2.458009 8 1 0 -0.089125 -1.130054 1.601587 9 1 0 -1.774912 -2.510504 0.366848 10 1 0 -2.884838 -1.231998 -1.469732 11 1 0 -2.884897 1.232042 -1.469572 12 1 0 -1.775009 2.510363 0.367161 13 1 0 -0.089126 1.129789 1.601660 14 1 0 -1.673434 -1.127847 2.457867 15 6 0 0.560896 0.675075 -1.387801 16 6 0 0.560972 -0.675073 -1.387786 17 6 0 1.493710 -1.137073 -0.313235 18 8 0 2.042559 0.000104 0.315033 19 6 0 1.493581 1.137205 -0.313260 20 1 0 0.000174 1.378686 -2.003866 21 1 0 0.000329 -1.378761 -2.003834 22 8 0 1.845007 2.222895 0.110778 23 8 0 1.845260 -2.222714 0.110825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521867 0.000000 3 C 2.546775 1.482586 0.000000 4 C 2.898192 2.489060 1.343202 0.000000 5 C 2.489060 2.898191 2.425873 1.448281 0.000000 6 C 1.482586 2.546775 2.817594 2.425873 1.343202 7 H 1.125559 2.167763 3.292293 3.670586 3.194807 8 H 2.170216 1.127235 2.127363 3.229391 3.701609 9 H 3.527535 2.191440 1.101843 2.135455 3.439738 10 H 3.996908 3.496473 2.138798 1.100123 2.186068 11 H 3.496473 3.996906 3.393688 2.186068 1.100123 12 H 2.191440 3.527535 3.919288 3.439738 2.135456 13 H 1.127235 2.170217 3.300439 3.701577 3.229371 14 H 2.167764 1.125559 2.117659 3.194784 3.670551 15 C 3.384802 3.675807 3.600032 3.351101 3.045444 16 C 3.675791 3.384763 3.025916 3.045463 3.351192 17 C 3.741666 3.246415 3.369144 3.916620 4.316669 18 O 3.501457 3.501529 4.089031 4.587887 4.587857 19 C 3.246417 3.741746 4.214134 4.316606 3.916531 20 H 3.768301 4.289088 4.073764 3.466238 2.832258 21 H 4.289077 3.768213 2.970928 2.832312 3.466409 22 O 3.624135 4.460988 5.148618 5.210902 4.551351 23 O 4.460874 3.624114 3.739350 4.551509 5.211000 6 7 8 9 10 6 C 0.000000 7 H 2.117662 0.000000 8 H 3.300467 2.887881 0.000000 9 H 3.919288 4.197407 2.504416 0.000000 10 H 3.393689 4.739398 4.154444 2.497908 0.000000 11 H 2.138798 4.111514 4.777850 4.314065 2.464040 12 H 1.101843 2.508849 4.197457 5.020867 4.314065 13 H 2.127361 1.800904 2.259843 4.197425 4.777812 14 H 3.292263 2.255332 1.800904 2.508864 4.111494 15 C 3.025971 4.470682 3.552106 4.322350 3.939127 16 C 3.600108 4.799141 3.092892 3.450203 3.491488 17 C 4.214133 4.778973 2.484343 3.610086 4.529699 18 O 4.088960 4.435275 2.734329 4.569346 5.383559 19 C 3.369085 4.208298 3.363340 4.944833 5.110880 20 H 2.971027 4.772029 4.393295 4.888458 3.927373 21 H 4.073892 5.384299 3.615096 3.170562 2.937855 22 O 3.739238 4.369048 4.147968 5.964432 6.066772 23 O 5.148612 5.395744 2.675467 3.640607 5.084634 11 12 13 14 15 11 H 0.000000 12 H 2.497907 0.000000 13 H 4.154425 2.504430 0.000000 14 H 4.739356 4.197373 2.887914 0.000000 15 C 3.491473 3.450308 3.092922 4.799159 0.000000 16 C 3.939262 4.322458 3.552033 4.470640 1.350148 17 C 5.110970 4.944820 3.363162 4.208312 2.304065 18 O 5.383522 4.569239 2.734169 4.435382 2.355962 19 C 4.529582 3.610016 2.484338 4.779078 1.496029 20 H 2.937789 3.170762 3.615209 5.384304 1.090419 21 H 3.927628 4.888633 4.393224 4.771920 2.216298 22 O 5.084415 3.640451 2.675533 5.395899 2.508072 23 O 6.066908 5.964400 4.147736 4.369044 3.506088 16 17 18 19 20 16 C 0.000000 17 C 1.496029 0.000000 18 O 2.355962 1.410364 0.000000 19 C 2.304065 2.274278 1.410365 0.000000 20 H 2.216298 3.379042 3.383655 2.268639 0.000000 21 H 1.090419 2.268639 3.383655 3.379042 2.757448 22 O 3.506088 3.404788 2.240881 1.217387 2.930497 23 O 2.508072 1.217387 2.240881 3.404788 4.565780 21 22 23 21 H 0.000000 22 O 4.565780 0.000000 23 O 2.930497 4.445609 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1362459 0.7643915 0.6207667 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.2780488201 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.869365979781E-01 A.U. after 11 cycles Convg = 0.8705D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.63D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.96D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.30D-07 Max=1.18D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.44D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.63D-09 Max=1.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001463172 0.000004062 0.000863099 2 6 -0.001463172 -0.000004236 0.000863122 3 6 -0.001937058 -0.000017614 0.001127751 4 6 -0.000843013 -0.000009744 0.000541083 5 6 -0.000842986 0.000009633 0.000541053 6 6 -0.001936986 0.000017393 0.001127702 7 1 -0.000061712 0.000004017 0.000095310 8 1 -0.000122632 0.000010134 0.000002261 9 1 -0.000234917 0.000010544 0.000136581 10 1 -0.000041917 0.000001824 0.000029086 11 1 -0.000041911 -0.000001831 0.000029080 12 1 -0.000234904 -0.000010570 0.000136572 13 1 -0.000122634 -0.000010141 0.000002262 14 1 -0.000061708 -0.000004031 0.000095316 15 6 0.002489459 0.000002912 -0.001826961 16 6 0.002489438 -0.000002629 -0.001826955 17 6 0.001078236 0.000003963 -0.000620847 18 8 0.000429874 0.000000032 0.000027264 19 6 0.001078279 -0.000003837 -0.000620859 20 1 0.000283447 -0.000004604 -0.000207182 21 1 0.000283442 0.000004635 -0.000207182 22 8 0.000638326 -0.000032886 -0.000153796 23 8 0.000638223 0.000032974 -0.000153762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489459 RMS 0.000775522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.63255 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160564 0.760799 1.535483 2 6 0 -1.160562 -0.761062 1.535403 3 6 0 -1.807103 -1.408958 0.369162 4 6 0 -2.393574 -0.724179 -0.626352 5 6 0 -2.393604 0.724136 -0.626261 6 6 0 -1.807154 1.408815 0.369336 7 1 0 -1.678222 1.127863 2.464973 8 1 0 -0.097173 -1.129516 1.601797 9 1 0 -1.791001 -2.510644 0.376267 10 1 0 -2.888397 -1.231907 -1.467552 11 1 0 -2.888455 1.231951 -1.467392 12 1 0 -1.791097 2.510500 0.376579 13 1 0 -0.097174 1.129251 1.601870 14 1 0 -1.678258 -1.128226 2.464832 15 6 0 0.575826 0.675008 -1.398825 16 6 0 0.575901 -0.675004 -1.398809 17 6 0 1.500147 -1.137042 -0.316856 18 8 0 2.044456 0.000104 0.315329 19 6 0 1.500018 1.137174 -0.316881 20 1 0 0.019919 1.378705 -2.019133 21 1 0 0.020075 -1.378778 -2.019101 22 8 0 1.847887 2.222815 0.110119 23 8 0 1.848140 -2.222634 0.110166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521861 0.000000 3 C 2.546794 1.482532 0.000000 4 C 2.898103 2.488948 1.343101 0.000000 5 C 2.488948 2.898102 2.425890 1.448315 0.000000 6 C 1.482532 2.546794 2.817773 2.425890 1.343101 7 H 1.125459 2.167974 3.293098 3.673973 3.198514 8 H 2.169905 1.127370 2.126344 3.225276 3.697819 9 H 3.527544 2.191366 1.101826 2.135368 3.439766 10 H 3.996812 3.496405 2.138706 1.100116 2.186024 11 H 3.496405 3.996811 3.393620 2.186024 1.100116 12 H 2.191365 3.527544 3.919498 3.439767 2.135368 13 H 1.127370 2.169907 3.299383 3.697787 3.225256 14 H 2.167975 1.125459 2.118312 3.198492 3.673938 15 C 3.410655 3.699598 3.625885 3.372206 3.068677 16 C 3.699582 3.410617 3.056652 3.068696 3.372297 17 C 3.756640 3.263678 3.388578 3.927761 4.326778 18 O 3.512775 3.512847 4.101568 4.594285 4.594256 19 C 3.263680 3.756720 4.229716 4.326716 3.927672 20 H 3.796135 4.313567 4.100369 3.490975 2.862454 21 H 4.313556 3.796047 3.007207 2.862508 3.491145 22 O 3.635922 4.470539 5.159053 5.217006 4.558348 23 O 4.470425 3.635901 3.753658 4.558504 5.217103 6 7 8 9 10 6 C 0.000000 7 H 2.118314 0.000000 8 H 3.299412 2.888001 0.000000 9 H 3.919498 4.196920 2.505692 0.000000 10 H 3.393620 4.743184 4.149978 2.497822 0.000000 11 H 2.138706 4.115701 4.773647 4.313989 2.463859 12 H 1.101826 2.507153 4.197649 5.021144 4.313989 13 H 2.126341 1.801295 2.258767 4.197616 4.773609 14 H 3.293068 2.256089 1.801295 2.507168 4.115681 15 C 3.056706 4.496081 3.565524 4.347551 3.954983 16 C 3.625960 4.822884 3.108576 3.481766 3.509448 17 C 4.229714 4.792744 2.496541 3.633024 4.537887 18 O 4.101497 4.444226 2.741827 4.584572 5.387908 19 C 3.388520 4.223744 3.371977 4.961637 5.118084 20 H 3.007305 4.801438 4.406360 4.913696 3.946877 21 H 4.100496 5.410581 3.631361 3.209191 2.963947 22 O 3.753546 4.379235 4.152888 5.976451 6.070958 23 O 5.159046 5.404273 2.684048 3.660206 5.089746 11 12 13 14 15 11 H 0.000000 12 H 2.497821 0.000000 13 H 4.149960 2.505706 0.000000 14 H 4.743143 4.196887 2.888033 0.000000 15 C 3.509434 3.481869 3.108606 4.822903 0.000000 16 C 3.955117 4.347657 3.565451 4.496039 1.350012 17 C 5.118173 4.961623 3.371798 4.223758 2.304029 18 O 5.387871 4.584464 2.741667 4.444333 2.355991 19 C 4.537770 3.632953 2.496536 4.792850 1.496106 20 H 2.963882 3.209388 3.631473 5.410587 1.090414 21 H 3.947130 4.913869 4.406289 4.801330 2.216222 22 O 5.089527 3.660050 2.684113 5.404429 2.508138 23 O 6.071094 5.976418 4.152657 4.379231 3.506018 16 17 18 19 20 16 C 0.000000 17 C 1.496106 0.000000 18 O 2.355990 1.410329 0.000000 19 C 2.304029 2.274216 1.410330 0.000000 20 H 2.216222 3.379024 3.383637 2.268632 0.000000 21 H 1.090414 2.268632 3.383637 3.379024 2.757483 22 O 3.506018 3.404683 2.240802 1.217356 2.930477 23 O 2.508137 1.217356 2.240802 3.404683 4.565736 21 22 23 21 H 0.000000 22 O 4.565736 0.000000 23 O 2.930477 4.445449 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1337236 0.7586740 0.6177496 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.6994421953 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.874409463617E-01 A.U. after 11 cycles Convg = 0.8339D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=4.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.53D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=6.00D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.90D-07 Max=9.92D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.29D-07 Max=1.17D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.42D-08 Max=1.16D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.91 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 -0.001353737 0.000003281 0.000788645 2 6 -0.001353743 -0.000003437 0.000788669 3 6 -0.001760342 -0.000011747 0.001017818 4 6 -0.000888163 -0.000006158 0.000552322 5 6 -0.000888143 0.000006043 0.000552296 6 6 -0.001760275 0.000011545 0.001017772 7 1 -0.000062094 0.000003430 0.000085513 8 1 -0.000113939 0.000008495 0.000007120 9 1 -0.000206557 0.000008486 0.000119090 10 1 -0.000052199 0.000001478 0.000033637 11 1 -0.000052195 -0.000001486 0.000033633 12 1 -0.000206547 -0.000008508 0.000119083 13 1 -0.000113940 -0.000008503 0.000007120 14 1 -0.000062092 -0.000003442 0.000085519 15 6 0.002377787 0.000004685 -0.001720862 16 6 0.002377772 -0.000004417 -0.001720862 17 6 0.001007224 0.000004627 -0.000571943 18 8 0.000357612 0.000000026 0.000060471 19 6 0.001007263 -0.000004510 -0.000571952 20 1 0.000276258 -0.000005482 -0.000196697 21 1 0.000276254 0.000005514 -0.000196698 22 8 0.000596952 -0.000030204 -0.000144866 23 8 0.000596845 0.000030284 -0.000144828 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377787 RMS 0.000727995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.89787 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169099 0.760796 1.540405 2 6 0 -1.169097 -0.761060 1.540325 3 6 0 -1.818086 -1.409019 0.375545 4 6 0 -2.399542 -0.724189 -0.622755 5 6 0 -2.399572 0.724146 -0.622664 6 6 0 -1.818137 1.408874 0.375718 7 1 0 -1.683271 1.128196 2.471590 8 1 0 -0.105152 -1.129036 1.602323 9 1 0 -1.806072 -2.510722 0.385004 10 1 0 -2.892915 -1.231824 -1.464855 11 1 0 -2.892973 1.231868 -1.464695 12 1 0 -1.806167 2.510577 0.385315 13 1 0 -0.105153 1.128771 1.602396 14 1 0 -1.683307 -1.128560 2.471450 15 6 0 0.591008 0.674948 -1.409890 16 6 0 0.591084 -0.674942 -1.409874 17 6 0 1.506554 -1.137011 -0.320399 18 8 0 2.046126 0.000104 0.315812 19 6 0 1.506425 1.137144 -0.320424 20 1 0 0.040323 1.378752 -2.034707 21 1 0 0.040478 -1.378822 -2.034676 22 8 0 1.850744 2.222742 0.109468 23 8 0 1.850996 -2.222561 0.109516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521856 0.000000 3 C 2.546798 1.482481 0.000000 4 C 2.898005 2.488829 1.343014 0.000000 5 C 2.488830 2.898004 2.425890 1.448336 0.000000 6 C 1.482481 2.546797 2.817893 2.425890 1.343014 7 H 1.125372 2.168160 3.293788 3.676867 3.201680 8 H 2.169628 1.127488 2.125446 3.221662 3.694485 9 H 3.527537 2.191305 1.101809 2.135295 3.439769 10 H 3.996706 3.496322 2.138627 1.100109 2.185977 11 H 3.496322 3.996705 3.393544 2.185977 1.100109 12 H 2.191305 3.527537 3.919626 3.439769 2.135295 13 H 1.127489 2.169629 3.298436 3.694453 3.221641 14 H 2.168161 1.125372 2.118877 3.201658 3.676833 15 C 3.436508 3.723420 3.651634 3.394195 3.092849 16 C 3.723404 3.436470 3.087182 3.092867 3.394285 17 C 3.771390 3.280662 3.407574 3.939471 4.337406 18 O 3.523628 3.523700 4.113555 4.601030 4.601000 19 C 3.280664 3.771470 4.244962 4.337344 3.939382 20 H 3.824394 4.338472 4.127307 3.516946 2.894038 21 H 4.338461 3.824308 3.043738 2.894091 3.517115 22 O 3.647508 4.479940 5.169216 5.223551 4.565850 23 O 4.479826 3.647487 3.767598 4.566006 5.223648 6 7 8 9 10 6 C 0.000000 7 H 2.118879 0.000000 8 H 3.298464 2.888110 0.000000 9 H 3.919626 4.196504 2.506801 0.000000 10 H 3.393545 4.746423 4.146054 2.497756 0.000000 11 H 2.138627 4.119280 4.769949 4.313898 2.463692 12 H 1.101809 2.505718 4.197778 5.021299 4.313898 13 H 2.125444 1.801654 2.257807 4.197746 4.769911 14 H 3.293758 2.256756 1.801654 2.505733 4.119260 15 C 3.087235 4.521467 3.579445 4.372200 3.971967 16 C 3.651708 4.846624 3.124785 3.512553 3.528652 17 C 4.244959 4.806386 2.508888 3.654883 4.546877 18 O 4.113484 4.452906 2.749193 4.598746 5.392824 19 C 3.407516 4.239055 3.380786 4.977669 5.126005 20 H 3.043834 4.831177 4.420198 4.938844 3.967836 21 H 4.127432 5.437176 3.648474 3.247429 2.991838 22 O 3.767486 4.389409 4.157951 5.987813 6.075756 23 O 5.169209 5.412764 2.692728 3.678733 5.095576 11 12 13 14 15 11 H 0.000000 12 H 2.497755 0.000000 13 H 4.146036 2.506815 0.000000 14 H 4.746382 4.196471 2.888143 0.000000 15 C 3.528638 3.512655 3.124814 4.846643 0.000000 16 C 3.972100 4.372305 3.579371 4.521427 1.349890 17 C 5.126093 4.977655 3.380607 4.239069 2.303998 18 O 5.392786 4.598637 2.749034 4.453013 2.356020 19 C 4.546760 3.654812 2.508883 4.806493 1.496178 20 H 2.991774 3.247623 3.648585 5.437183 1.090408 21 H 3.968087 4.939016 4.420127 4.831070 2.216171 22 O 5.095358 3.678578 2.692794 5.412920 2.508196 23 O 6.075891 5.987779 4.157719 4.389405 3.505955 16 17 18 19 20 16 C 0.000000 17 C 1.496178 0.000000 18 O 2.356020 1.410295 0.000000 19 C 2.303998 2.274155 1.410296 0.000000 20 H 2.216171 3.379015 3.383616 2.268611 0.000000 21 H 1.090408 2.268611 3.383616 3.379015 2.757574 22 O 3.505955 3.404583 2.240730 1.217327 2.930432 23 O 2.508196 1.217327 2.240730 3.404584 4.565707 21 22 23 21 H 0.000000 22 O 4.565707 0.000000 23 O 2.930431 4.445302 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1312864 0.7529992 0.6147139 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.1247813178 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.879150206429E-01 A.U. after 11 cycles Convg = 0.7999D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.48D-03 Max=4.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.44D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=5.97D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.83D-07 Max=9.69D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.27D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.39D-08 Max=1.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001246739 0.000002664 0.000717338 2 6 -0.001246748 -0.000002806 0.000717362 3 6 -0.001603276 -0.000007838 0.000920699 4 6 -0.000926393 -0.000003270 0.000560056 5 6 -0.000926374 0.000003151 0.000560034 6 6 -0.001603217 0.000007656 0.000920655 7 1 -0.000060816 0.000002860 0.000076740 8 1 -0.000105328 0.000007082 0.000010147 9 1 -0.000181862 0.000006596 0.000104038 10 1 -0.000061432 0.000001178 0.000037587 11 1 -0.000061429 -0.000001186 0.000037583 12 1 -0.000181851 -0.000006615 0.000104031 13 1 -0.000105329 -0.000007089 0.000010146 14 1 -0.000060816 -0.000002871 0.000076745 15 6 0.002277120 0.000006211 -0.001625047 16 6 0.002277110 -0.000005955 -0.001625051 17 6 0.000941853 0.000005246 -0.000527808 18 8 0.000286447 0.000000021 0.000092421 19 6 0.000941889 -0.000005139 -0.000527815 20 1 0.000269141 -0.000006439 -0.000186479 21 1 0.000269138 0.000006469 -0.000186480 22 8 0.000554511 -0.000027905 -0.000133470 23 8 0.000554402 0.000027980 -0.000133431 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277120 RMS 0.000685233 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: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.16319 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177419 0.760793 1.545145 2 6 0 -1.177417 -0.761059 1.545065 3 6 0 -1.828720 -1.409057 0.381662 4 6 0 -2.406101 -0.724195 -0.618877 5 6 0 -2.406130 0.724151 -0.618786 6 6 0 -1.828770 1.408912 0.381834 7 1 0 -1.688423 1.128484 2.477868 8 1 0 -0.112992 -1.128613 1.603068 9 1 0 -1.820174 -2.510757 0.393102 10 1 0 -2.898395 -1.231748 -1.461648 11 1 0 -2.898453 1.231791 -1.461489 12 1 0 -1.820268 2.510611 0.393413 13 1 0 -0.112994 1.128347 1.603141 14 1 0 -1.688460 -1.128849 2.477728 15 6 0 0.606441 0.674894 -1.420993 16 6 0 0.606517 -0.674886 -1.420977 17 6 0 1.512919 -1.136980 -0.323864 18 8 0 2.047540 0.000104 0.316496 19 6 0 1.512791 1.137114 -0.323889 20 1 0 0.061338 1.378821 -2.050537 21 1 0 0.061493 -1.378889 -2.050506 22 8 0 1.853552 2.222676 0.108843 23 8 0 1.853804 -2.222494 0.108891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521852 0.000000 3 C 2.546790 1.482433 0.000000 4 C 2.897903 2.488709 1.342939 0.000000 5 C 2.488709 2.897903 2.425877 1.448346 0.000000 6 C 1.482433 2.546790 2.817969 2.425877 1.342939 7 H 1.125297 2.168321 3.294371 3.679308 3.204350 8 H 2.169381 1.127590 2.124666 3.218531 3.691592 9 H 3.527518 2.191256 1.101793 2.135233 3.439752 10 H 3.996597 3.496232 2.138558 1.100103 2.185928 11 H 3.496232 3.996596 3.393465 2.185928 1.100103 12 H 2.191256 3.527518 3.919695 3.439753 2.135233 13 H 1.127591 2.169383 3.297598 3.691560 3.218511 14 H 2.168322 1.125297 2.119359 3.204328 3.679275 15 C 3.462298 3.747214 3.677285 3.417053 3.117940 16 C 3.747197 3.462261 3.117514 3.117958 3.417142 17 C 3.785850 3.297290 3.426127 3.951727 4.348533 18 O 3.533920 3.533992 4.124970 4.608086 4.608056 19 C 3.297292 3.785930 4.259870 4.348471 3.951638 20 H 3.852974 4.363709 4.154537 3.544091 2.926927 21 H 4.363697 3.852888 3.080464 2.926979 3.544258 22 O 3.658805 4.489118 5.179097 5.230514 4.573830 23 O 4.489003 3.658783 3.781147 4.573985 5.230610 6 7 8 9 10 6 C 0.000000 7 H 2.119362 0.000000 8 H 3.297626 2.888207 0.000000 9 H 3.919695 4.196151 2.507750 0.000000 10 H 3.393466 4.749159 4.142655 2.497704 0.000000 11 H 2.138558 4.122302 4.766739 4.313799 2.463539 12 H 1.101793 2.504518 4.197857 5.021368 4.313799 13 H 2.124664 1.801978 2.256960 4.197825 4.766701 14 H 3.294341 2.257333 1.801979 2.504533 4.122283 15 C 3.117566 4.546786 3.593767 4.396336 3.990089 16 C 3.677358 4.870307 3.141403 3.542617 3.549106 17 C 4.259866 4.819815 2.521255 3.675706 4.556668 18 O 4.124899 4.461188 2.756297 4.611888 5.398290 19 C 3.426069 4.254138 3.389669 4.992965 5.134644 20 H 3.080559 4.861151 4.434686 4.963897 3.990223 21 H 4.154660 5.464000 3.666290 3.285273 3.021480 22 O 3.781036 4.399446 4.163069 5.998538 6.081159 23 O 5.179089 5.421114 2.701376 3.696213 5.102114 11 12 13 14 15 11 H 0.000000 12 H 2.497703 0.000000 13 H 4.142636 2.507764 0.000000 14 H 4.749119 4.196118 2.888240 0.000000 15 C 3.549092 3.542717 3.141431 4.870326 0.000000 16 C 3.990222 4.396440 3.593694 4.546746 1.349780 17 C 5.134732 4.992949 3.389490 4.254152 2.303971 18 O 5.398252 4.611779 2.756138 4.461295 2.356051 19 C 4.556552 3.675635 2.521249 4.819922 1.496247 20 H 3.021417 3.285465 3.666400 5.464008 1.090402 21 H 3.990472 4.964068 4.434615 4.861045 2.216140 22 O 5.101896 3.696058 2.701441 5.421271 2.508249 23 O 6.081293 5.998503 4.162837 4.399441 3.505897 16 17 18 19 20 16 C 0.000000 17 C 1.496247 0.000000 18 O 2.356050 1.410263 0.000000 19 C 2.303971 2.274095 1.410263 0.000000 20 H 2.216140 3.379015 3.383593 2.268579 0.000000 21 H 1.090402 2.268579 3.383593 3.379015 2.757709 22 O 3.505897 3.404490 2.240664 1.217300 2.930366 23 O 2.508249 1.217300 2.240664 3.404491 4.565690 21 22 23 21 H 0.000000 22 O 4.565690 0.000000 23 O 2.930365 4.445170 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1289344 0.7473818 0.6116688 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.5555423782 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.883619648089E-01 A.U. after 11 cycles Convg = 0.7086D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.45D-03 Max=4.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=2.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=5.92D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.76D-07 Max=9.47D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.26D-07 Max=1.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.37D-08 Max=1.03D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001143565 0.000002192 0.000649797 2 6 -0.001143578 -0.000002319 0.000649821 3 6 -0.001464556 -0.000005273 0.000835254 4 6 -0.000957196 -0.000001061 0.000564626 5 6 -0.000957183 0.000000941 0.000564605 6 6 -0.001464505 0.000005108 0.000835215 7 1 -0.000058207 0.000002326 0.000068921 8 1 -0.000096948 0.000005884 0.000011606 9 1 -0.000160560 0.000004968 0.000091183 10 1 -0.000069493 0.000000929 0.000040971 11 1 -0.000069490 -0.000000939 0.000040968 12 1 -0.000160552 -0.000004985 0.000091177 13 1 -0.000096948 -0.000005892 0.000011603 14 1 -0.000058207 -0.000002335 0.000068925 15 6 0.002186042 0.000007527 -0.001538080 16 6 0.002186034 -0.000007282 -0.001538087 17 6 0.000881719 0.000005811 -0.000488081 18 8 0.000217822 0.000000015 0.000121760 19 6 0.000881748 -0.000005713 -0.000488085 20 1 0.000262130 -0.000007422 -0.000176600 21 1 0.000262128 0.000007451 -0.000176602 22 8 0.000511738 -0.000026028 -0.000120470 23 8 0.000511625 0.000026095 -0.000120428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186042 RMS 0.000646824 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: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.42851 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185475 0.760791 1.549679 2 6 0 -1.185473 -0.761057 1.549599 3 6 0 -1.839018 -1.409080 0.387524 4 6 0 -2.413227 -0.724196 -0.614736 5 6 0 -2.413256 0.724151 -0.614646 6 6 0 -1.839068 1.408933 0.387697 7 1 0 -1.693565 1.128729 2.483819 8 1 0 -0.120636 -1.128243 1.603935 9 1 0 -1.833375 -2.510764 0.400614 10 1 0 -2.904819 -1.231679 -1.457950 11 1 0 -2.904877 1.231720 -1.457791 12 1 0 -1.833468 2.510616 0.400924 13 1 0 -0.120637 1.127976 1.604007 14 1 0 -1.693601 -1.129095 2.483679 15 6 0 0.622117 0.674845 -1.432124 16 6 0 0.622192 -0.674836 -1.432109 17 6 0 1.519231 -1.136951 -0.327247 18 8 0 2.048676 0.000104 0.317383 19 6 0 1.519103 1.137086 -0.327273 20 1 0 0.082915 1.378905 -2.066571 21 1 0 0.083070 -1.378971 -2.066540 22 8 0 1.856288 2.222616 0.108258 23 8 0 1.856539 -2.222434 0.108306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521848 0.000000 3 C 2.546775 1.482388 0.000000 4 C 2.897801 2.488592 1.342873 0.000000 5 C 2.488592 2.897801 2.425854 1.448347 0.000000 6 C 1.482388 2.546774 2.818013 2.425854 1.342873 7 H 1.125234 2.168459 3.294857 3.681343 3.206575 8 H 2.169164 1.127677 2.123997 3.215856 3.689115 9 H 3.527491 2.191214 1.101776 2.135179 3.439722 10 H 3.996487 3.496139 2.138499 1.100096 2.185879 11 H 3.496139 3.996487 3.393386 2.185879 1.100096 12 H 2.191214 3.527491 3.919722 3.439723 2.135179 13 H 1.127677 2.169166 3.296865 3.689083 3.215835 14 H 2.168460 1.125234 2.119765 3.206553 3.681310 15 C 3.487969 3.770924 3.702843 3.440748 3.143913 16 C 3.770907 3.487932 3.147656 3.143931 3.440836 17 C 3.799962 3.313499 3.444240 3.964498 4.360132 18 O 3.543576 3.543648 4.135805 4.615412 4.615382 19 C 3.313501 3.800043 4.274444 4.360071 3.964410 20 H 3.881771 4.389184 4.182018 3.572336 2.961024 21 H 4.389172 3.881686 3.117333 2.961075 3.572502 22 O 3.669734 4.498008 5.188689 5.237860 4.582247 23 O 4.497893 3.669712 3.794292 4.582402 5.237955 6 7 8 9 10 6 C 0.000000 7 H 2.119768 0.000000 8 H 3.296893 2.888290 0.000000 9 H 3.919722 4.195855 2.508549 0.000000 10 H 3.393386 4.751442 4.139748 2.497661 0.000000 11 H 2.138499 4.124824 4.763989 4.313696 2.463399 12 H 1.101776 2.503525 4.197895 5.021380 4.313696 13 H 2.123994 1.802268 2.256218 4.197863 4.763950 14 H 3.294828 2.257823 1.802268 2.503539 4.124805 15 C 3.147707 4.571980 3.608388 4.420008 4.009336 16 C 3.702915 4.893880 3.158312 3.572018 3.570791 17 C 4.274440 4.832955 2.533516 3.695552 4.567240 18 O 4.135733 4.468960 2.763023 4.624035 5.404277 19 C 3.444182 4.268904 3.398532 5.007567 5.143983 20 H 3.117427 4.891270 4.449701 4.988857 4.013991 21 H 4.182141 5.490971 3.684664 3.322735 3.052796 22 O 3.794182 4.409233 4.168157 6.008658 6.087142 23 O 5.188679 5.429235 2.709868 3.712686 5.109333 11 12 13 14 15 11 H 0.000000 12 H 2.497661 0.000000 13 H 4.139730 2.508564 0.000000 14 H 4.751402 4.195822 2.888322 0.000000 15 C 3.570778 3.572117 3.158339 4.893901 0.000000 16 C 4.009468 4.420110 3.608313 4.571941 1.349680 17 C 5.144071 5.007551 3.398354 4.268918 2.303947 18 O 5.404239 4.623926 2.762864 4.469068 2.356082 19 C 4.567124 3.695482 2.533510 4.833063 1.496312 20 H 3.052733 3.322924 3.684772 5.490980 1.090396 21 H 4.014239 4.989026 4.449629 4.891166 2.216126 22 O 5.109116 3.712532 2.709933 5.429393 2.508296 23 O 6.087275 6.008622 4.167925 4.409227 3.505845 16 17 18 19 20 16 C 0.000000 17 C 1.496312 0.000000 18 O 2.356081 1.410232 0.000000 19 C 2.303947 2.274037 1.410232 0.000000 20 H 2.216126 3.379021 3.383570 2.268539 0.000000 21 H 1.090395 2.268539 3.383569 3.379021 2.757877 22 O 3.505845 3.404404 2.240604 1.217274 2.930286 23 O 2.508296 1.217274 2.240604 3.404404 4.565685 21 22 23 21 H 0.000000 22 O 4.565685 0.000000 23 O 2.930286 4.445051 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1266676 0.7418349 0.6086234 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.9931115668 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.887845901655E-01 A.U. after 11 cycles Convg = 0.6037D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=4.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.27D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.19D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.70D-07 Max=9.25D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.25D-07 Max=1.14D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.35D-08 Max=9.59D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.52D-09 Max=1.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001045250 0.000001846 0.000586426 2 6 -0.001045264 -0.000001960 0.000586452 3 6 -0.001342560 -0.000003574 0.000760273 4 6 -0.000980365 0.000000500 0.000566339 5 6 -0.000980358 -0.000000621 0.000566324 6 6 -0.001342514 0.000003424 0.000760234 7 1 -0.000054585 0.000001840 0.000061976 8 1 -0.000088909 0.000004884 0.000011779 9 1 -0.000142327 0.000003641 0.000080269 10 1 -0.000076312 0.000000731 0.000043826 11 1 -0.000076312 -0.000000742 0.000043824 12 1 -0.000142318 -0.000003656 0.000080262 13 1 -0.000088908 -0.000004892 0.000011776 14 1 -0.000054587 -0.000001847 0.000061980 15 6 0.002103079 0.000008643 -0.001458579 16 6 0.002103072 -0.000008409 -0.001458585 17 6 0.000826382 0.000006313 -0.000452375 18 8 0.000152820 0.000000010 0.000147545 19 6 0.000826415 -0.000006221 -0.000452380 20 1 0.000255229 -0.000008384 -0.000167091 21 1 0.000255227 0.000008412 -0.000167092 22 8 0.000469229 -0.000024569 -0.000106611 23 8 0.000469119 0.000024630 -0.000106572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103079 RMS 0.000612288 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: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.69383 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193228 0.760788 1.553987 2 6 0 -1.193226 -0.761055 1.553908 3 6 0 -1.848999 -1.409091 0.393149 4 6 0 -2.420884 -0.724194 -0.610353 5 6 0 -2.420913 0.724148 -0.610262 6 6 0 -1.849048 1.408943 0.393321 7 1 0 -1.698590 1.128934 2.489461 8 1 0 -0.128033 -1.127921 1.604831 9 1 0 -1.845753 -2.510752 0.407595 10 1 0 -2.912150 -1.231615 -1.453786 11 1 0 -2.912207 1.231656 -1.453627 12 1 0 -1.845845 2.510602 0.407905 13 1 0 -0.128034 1.127653 1.604903 14 1 0 -1.698627 -1.129301 2.489321 15 6 0 0.638023 0.674801 -1.443275 16 6 0 0.638099 -0.674790 -1.443259 17 6 0 1.525480 -1.136924 -0.330551 18 8 0 2.049516 0.000104 0.318469 19 6 0 1.525352 1.137059 -0.330576 20 1 0 0.105003 1.379001 -2.082759 21 1 0 0.105158 -1.379064 -2.082728 22 8 0 1.858927 2.222563 0.107724 23 8 0 1.859178 -2.222381 0.107772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521843 0.000000 3 C 2.546754 1.482346 0.000000 4 C 2.897703 2.488479 1.342816 0.000000 5 C 2.488479 2.897702 2.425826 1.448342 0.000000 6 C 1.482346 2.546754 2.818034 2.425826 1.342816 7 H 1.125181 2.168573 3.295257 3.683020 3.208409 8 H 2.168974 1.127749 2.123429 3.213596 3.687017 9 H 3.527461 2.191179 1.101760 2.135131 3.439683 10 H 3.996381 3.496048 2.138447 1.100090 2.185831 11 H 3.496048 3.996381 3.393308 2.185831 1.100090 12 H 2.191179 3.527460 3.919722 3.439684 2.135131 13 H 1.127750 2.168975 3.296231 3.686985 3.213576 14 H 2.168574 1.125182 2.120102 3.208387 3.682987 15 C 3.513467 3.794504 3.728315 3.465236 3.170716 16 C 3.794486 3.513432 3.177617 3.170734 3.465323 17 C 3.813681 3.329237 3.461925 3.977741 4.372167 18 O 3.552539 3.552612 4.146062 4.622964 4.622935 19 C 3.329239 3.813762 4.288694 4.372107 3.977654 20 H 3.910692 4.414814 4.209715 3.601599 2.996220 21 H 4.414801 3.910608 3.154298 2.996270 3.601763 22 O 3.680233 4.506558 5.197989 5.245550 4.591055 23 O 4.506442 3.680211 3.807027 4.591209 5.245644 6 7 8 9 10 6 C 0.000000 7 H 2.120105 0.000000 8 H 3.296259 2.888358 0.000000 9 H 3.919722 4.195609 2.509214 0.000000 10 H 3.393308 4.753327 4.137293 2.497625 0.000000 11 H 2.138447 4.126907 4.761658 4.313593 2.463271 12 H 1.101760 2.502712 4.197899 5.021354 4.313594 13 H 2.123427 1.802523 2.255574 4.197868 4.761620 14 H 3.295228 2.258235 1.802523 2.502726 4.126888 15 C 3.177668 4.597000 3.623202 4.443265 4.029673 16 C 3.728387 4.917298 3.175396 3.600824 3.593665 17 C 4.288690 4.845741 2.545562 3.714495 4.578556 18 O 4.145990 4.476133 2.769276 4.635241 5.410744 19 C 3.461867 4.283278 3.407288 5.021530 5.153992 20 H 3.154391 4.921450 4.465118 5.013730 4.039076 21 H 4.209836 5.518013 3.703450 3.359833 3.085685 22 O 3.806918 4.418668 4.173138 6.018209 6.093672 23 O 5.197979 5.437046 2.718094 3.728212 5.117191 11 12 13 14 15 11 H 0.000000 12 H 2.497625 0.000000 13 H 4.137275 2.509228 0.000000 14 H 4.753287 4.195576 2.888390 0.000000 15 C 3.593652 3.600922 3.175422 4.917319 0.000000 16 C 4.029803 4.443367 3.623128 4.596962 1.349590 17 C 5.154079 5.021513 3.407110 4.283293 2.303927 18 O 5.410706 4.635131 2.769117 4.476241 2.356113 19 C 4.578441 3.714424 2.545556 4.845848 1.496373 20 H 3.085624 3.360020 3.703557 5.518023 1.090389 21 H 4.039321 5.013898 4.465046 4.921347 2.216124 22 O 5.116975 3.728058 2.718159 5.437204 2.508340 23 O 6.093804 6.018173 4.172906 4.418662 3.505798 16 17 18 19 20 16 C 0.000000 17 C 1.496373 0.000000 18 O 2.356113 1.410203 0.000000 19 C 2.303927 2.273983 1.410203 0.000000 20 H 2.216124 3.379033 3.383546 2.268496 0.000000 21 H 1.090389 2.268496 3.383546 3.379033 2.758065 22 O 3.505798 3.404324 2.240549 1.217250 2.930198 23 O 2.508340 1.217250 2.240549 3.404324 4.565688 21 22 23 21 H 0.000000 22 O 4.565688 0.000000 23 O 2.930198 4.444943 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1244853 0.7363696 0.6055860 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4387199702 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.891853404391E-01 A.U. after 11 cycles Convg = 0.6134D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.38D-03 Max=4.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.19D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=2.43D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.82D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.63D-07 Max=9.11D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.24D-07 Max=1.13D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.33D-08 Max=9.63D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 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 -0.000952480 0.000001610 0.000527436 2 6 -0.000952498 -0.000001710 0.000527462 3 6 -0.001235435 -0.000002408 0.000694495 4 6 -0.000995937 0.000001497 0.000565456 5 6 -0.000995931 -0.000001619 0.000565442 6 6 -0.001235396 0.000002270 0.000694460 7 1 -0.000050241 0.000001406 0.000055819 8 1 -0.000081287 0.000004064 0.000010944 9 1 -0.000126809 0.000002608 0.000071036 10 1 -0.000081880 0.000000586 0.000046193 11 1 -0.000081879 -0.000000597 0.000046191 12 1 -0.000126803 -0.000002622 0.000071031 13 1 -0.000081286 -0.000004072 0.000010940 14 1 -0.000050243 -0.000001413 0.000055824 15 6 0.002026744 0.000009593 -0.001385203 16 6 0.002026739 -0.000009368 -0.001385211 17 6 0.000775381 0.000006766 -0.000420261 18 8 0.000092224 0.000000007 0.000169174 19 6 0.000775413 -0.000006682 -0.000420268 20 1 0.000248403 -0.000009290 -0.000157954 21 1 0.000248401 0.000009317 -0.000157955 22 8 0.000427454 -0.000023490 -0.000092545 23 8 0.000427345 0.000023545 -0.000092506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026744 RMS 0.000581092 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: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.95915 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200649 0.760786 1.558058 2 6 0 -1.200647 -0.761053 1.557979 3 6 0 -1.858684 -1.409094 0.398554 4 6 0 -2.429032 -0.724189 -0.605750 5 6 0 -2.429061 0.724142 -0.605659 6 6 0 -1.858733 1.408945 0.398726 7 1 0 -1.703410 1.129104 2.494813 8 1 0 -0.135147 -1.127642 1.605672 9 1 0 -1.857393 -2.510729 0.414105 10 1 0 -2.920332 -1.231558 -1.449186 11 1 0 -2.920390 1.231597 -1.449027 12 1 0 -1.857485 2.510578 0.414414 13 1 0 -0.135148 1.127374 1.605744 14 1 0 -1.703447 -1.129471 2.494674 15 6 0 0.654149 0.674761 -1.454432 16 6 0 0.654224 -0.674748 -1.454416 17 6 0 1.531657 -1.136898 -0.333775 18 8 0 2.050055 0.000104 0.319744 19 6 0 1.531530 1.137034 -0.333800 20 1 0 0.127550 1.379102 -2.099051 21 1 0 0.127705 -1.379163 -2.099020 22 8 0 1.861453 2.222515 0.107249 23 8 0 1.861703 -2.222332 0.107297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521839 0.000000 3 C 2.546730 1.482307 0.000000 4 C 2.897608 2.488375 1.342765 0.000000 5 C 2.488375 2.897608 2.425793 1.448331 0.000000 6 C 1.482307 2.546730 2.818039 2.425793 1.342765 7 H 1.125138 2.168668 3.295581 3.684387 3.209905 8 H 2.168806 1.127809 2.122953 3.211708 3.685259 9 H 3.527428 2.191147 1.101745 2.135088 3.439638 10 H 3.996280 3.495959 2.138401 1.100084 2.185783 11 H 3.495959 3.996280 3.393232 2.185783 1.100084 12 H 2.191147 3.527427 3.919704 3.439639 2.135088 13 H 1.127809 2.168808 3.295687 3.685226 3.211687 14 H 2.168669 1.125139 2.120379 3.209884 3.684354 15 C 3.538752 3.817911 3.753710 3.490462 3.198287 16 C 3.817894 3.538717 3.207409 3.198304 3.490549 17 C 3.826974 3.344470 3.479197 3.991411 4.384596 18 O 3.560777 3.560849 4.155754 4.630697 4.630667 19 C 3.344472 3.827055 4.302634 4.384536 3.991324 20 H 3.939654 4.440522 4.237593 3.631790 3.032401 21 H 4.440509 3.939571 3.191319 3.032450 3.631952 22 O 3.690253 4.514726 5.207001 5.253541 4.600203 23 O 4.514609 3.690231 3.819354 4.600356 5.253635 6 7 8 9 10 6 C 0.000000 7 H 2.120381 0.000000 8 H 3.295715 2.888411 0.000000 9 H 3.919704 4.195406 2.509759 0.000000 10 H 3.393233 4.754866 4.135241 2.497593 0.000000 11 H 2.138401 4.128610 4.759703 4.313493 2.463155 12 H 1.101745 2.502053 4.197879 5.021306 4.313494 13 H 2.122950 1.802745 2.255016 4.197847 4.759665 14 H 3.295552 2.258574 1.802745 2.502067 4.128591 15 C 3.207459 4.621800 3.638115 4.466163 4.051049 16 C 3.753780 4.940519 3.192548 3.629107 3.617668 17 C 4.302629 4.858120 2.557299 3.732613 4.590568 18 O 4.155681 4.482639 2.774983 4.645571 5.417643 19 C 3.479139 4.297202 3.415863 5.034911 5.164628 20 H 3.191410 4.951616 4.480821 5.038525 4.065397 21 H 4.237713 5.545059 3.722513 3.396594 3.120032 22 O 3.819245 4.427669 4.177946 6.027236 6.100703 23 O 5.206990 5.444481 2.725965 3.742857 5.125635 11 12 13 14 15 11 H 0.000000 12 H 2.497593 0.000000 13 H 4.135222 2.509774 0.000000 14 H 4.754826 4.195374 2.888443 0.000000 15 C 3.617654 3.629203 3.192573 4.940541 0.000000 16 C 4.051179 4.466264 3.638040 4.621763 1.349509 17 C 5.164715 5.034893 3.415684 4.297217 2.303910 18 O 5.417605 4.645461 2.774823 4.482748 2.356144 19 C 4.590453 3.732542 2.557292 4.858228 1.496432 20 H 3.119972 3.396779 3.722618 5.545070 1.090384 21 H 4.065641 5.038692 4.480747 4.951514 2.216132 22 O 5.125421 3.742704 2.726029 5.444641 2.508380 23 O 6.100835 6.027198 4.177713 4.427663 3.505757 16 17 18 19 20 16 C 0.000000 17 C 1.496432 0.000000 18 O 2.356144 1.410176 0.000000 19 C 2.303909 2.273931 1.410176 0.000000 20 H 2.216132 3.379049 3.383523 2.268450 0.000000 21 H 1.090384 2.268450 3.383523 3.379049 2.758265 22 O 3.505757 3.404250 2.240498 1.217228 2.930107 23 O 2.508380 1.217228 2.240498 3.404250 4.565697 21 22 23 21 H 0.000000 22 O 4.565697 0.000000 23 O 2.930106 4.444847 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1223867 0.7309948 0.6025639 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.8933971970 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.895662759096E-01 A.U. after 11 cycles Convg = 0.5910D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.64D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.34D-03 Max=4.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.15D-06 Max=5.76D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.57D-07 Max=9.06D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.23D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.32D-08 Max=9.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.49D-09 Max=1.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000865635 0.000001462 0.000472859 2 6 -0.000865655 -0.000001553 0.000472886 3 6 -0.001141217 -0.000001538 0.000636690 4 6 -0.001004149 0.000002017 0.000562192 5 6 -0.001004147 -0.000002138 0.000562182 6 6 -0.001141182 0.000001410 0.000636657 7 1 -0.000045433 0.000001031 0.000050359 8 1 -0.000074134 0.000003402 0.000009362 9 1 -0.000113632 0.000001839 0.000063236 10 1 -0.000086218 0.000000490 0.000048095 11 1 -0.000086217 -0.000000501 0.000048094 12 1 -0.000113627 -0.000001852 0.000063231 13 1 -0.000074133 -0.000003409 0.000009358 14 1 -0.000045435 -0.000001036 0.000050364 15 6 0.001955566 0.000010374 -0.001316713 16 6 0.001955558 -0.000010159 -0.001316719 17 6 0.000728223 0.000007152 -0.000391340 18 8 0.000036548 0.000000004 0.000186389 19 6 0.000728253 -0.000007073 -0.000391346 20 1 0.000241609 -0.000010114 -0.000149157 21 1 0.000241607 0.000010141 -0.000149158 22 8 0.000386778 -0.000022746 -0.000078779 23 8 0.000386670 0.000022793 -0.000078742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955566 RMS 0.000552688 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: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 8.22448 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207722 0.760783 1.561884 2 6 0 -1.207720 -0.761051 1.561805 3 6 0 -1.868098 -1.409092 0.403759 4 6 0 -2.437625 -0.724182 -0.600948 5 6 0 -2.437654 0.724134 -0.600858 6 6 0 -1.868147 1.408941 0.403930 7 1 0 -1.707949 1.129242 2.499896 8 1 0 -0.141952 -1.127401 1.606387 9 1 0 -1.868382 -2.510699 0.420200 10 1 0 -2.929304 -1.231505 -1.444184 11 1 0 -2.929362 1.231544 -1.444025 12 1 0 -1.868474 2.510547 0.420509 13 1 0 -0.141953 1.127133 1.606458 14 1 0 -1.707987 -1.129610 2.499758 15 6 0 0.670479 0.674725 -1.465582 16 6 0 0.670555 -0.674711 -1.465567 17 6 0 1.537758 -1.136873 -0.336923 18 8 0 2.050288 0.000104 0.321195 19 6 0 1.537631 1.137010 -0.336948 20 1 0 0.150508 1.379205 -2.115402 21 1 0 0.150662 -1.379264 -2.115371 22 8 0 1.863849 2.222471 0.106839 23 8 0 1.864098 -2.222288 0.106888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521834 0.000000 3 C 2.546705 1.482271 0.000000 4 C 2.897520 2.488278 1.342720 0.000000 5 C 2.488278 2.897520 2.425758 1.448316 0.000000 6 C 1.482271 2.546705 2.818033 2.425758 1.342720 7 H 1.125103 2.168744 3.295842 3.685491 3.211114 8 H 2.168660 1.127857 2.122556 3.210145 3.683797 9 H 3.527394 2.191119 1.101731 2.135047 3.439590 10 H 3.996186 3.495876 2.138361 1.100078 2.185737 11 H 3.495876 3.996185 3.393161 2.185737 1.100078 12 H 2.191119 3.527394 3.919675 3.439590 2.135047 13 H 1.127858 2.168661 3.295223 3.683764 3.210124 14 H 2.168745 1.125104 2.120603 3.211094 3.685458 15 C 3.563789 3.841114 3.779035 3.516368 3.226559 16 C 3.841096 3.563755 3.237044 3.226576 3.516454 17 C 3.839821 3.359175 3.496079 4.005458 4.397375 18 O 3.568273 3.568346 4.164902 4.638567 4.638537 19 C 3.359177 3.839902 4.316280 4.397316 4.005371 20 H 3.968584 4.466243 4.265623 3.662818 3.069453 21 H 4.466230 3.968502 3.228359 3.069501 3.662979 22 O 3.699761 4.522485 5.215730 5.261787 4.609640 23 O 4.522367 3.699739 3.831281 4.609791 5.261880 6 7 8 9 10 6 C 0.000000 7 H 2.120606 0.000000 8 H 3.295252 2.888450 0.000000 9 H 3.919675 4.195241 2.510202 0.000000 10 H 3.393161 4.756112 4.133540 2.497563 0.000000 11 H 2.138361 4.129992 4.758076 4.313397 2.463049 12 H 1.101731 2.501524 4.197839 5.021247 4.313398 13 H 2.122554 1.802937 2.254534 4.197807 4.758037 14 H 3.295813 2.258851 1.802937 2.501539 4.129973 15 C 3.237093 4.646346 3.653040 4.488755 4.073403 16 C 3.779104 4.963509 3.209672 3.656935 3.642727 17 C 4.316274 4.870055 2.568651 3.749990 4.603219 18 O 4.164829 4.488435 2.780091 4.655096 5.424921 19 C 3.496021 4.310631 3.424194 5.047770 5.175842 20 H 3.228449 4.981699 4.496701 5.063255 4.092870 21 H 4.265742 5.572049 3.741729 3.433047 3.155712 22 O 3.831173 4.436171 4.182526 6.035781 6.108187 23 O 5.215718 5.451492 2.733407 3.756695 5.134606 11 12 13 14 15 11 H 0.000000 12 H 2.497563 0.000000 13 H 4.133521 2.510216 0.000000 14 H 4.756073 4.195208 2.888483 0.000000 15 C 3.642714 3.657030 3.209696 4.963532 0.000000 16 C 4.073533 4.488855 3.652964 4.646310 1.349436 17 C 5.175928 5.047751 3.424015 4.310646 2.303895 18 O 5.424883 4.654985 2.779931 4.488544 2.356175 19 C 4.603105 3.749919 2.568643 4.870164 1.496487 20 H 3.155653 3.433229 3.741833 5.572060 1.090380 21 H 4.093112 5.063420 4.496627 4.981598 2.216147 22 O 5.134393 3.756543 2.733471 5.451653 2.508417 23 O 6.108318 6.035742 4.182293 4.436166 3.505721 16 17 18 19 20 16 C 0.000000 17 C 1.496487 0.000000 18 O 2.356174 1.410150 0.000000 19 C 2.303895 2.273883 1.410151 0.000000 20 H 2.216147 3.379068 3.383502 2.268406 0.000000 21 H 1.090380 2.268406 3.383502 3.379068 2.758469 22 O 3.505721 3.404182 2.240451 1.217207 2.930016 23 O 2.508417 1.217207 2.240452 3.404182 4.565712 21 22 23 21 H 0.000000 22 O 4.565711 0.000000 23 O 2.930015 4.444760 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203704 0.7257172 0.5995628 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.3579499125 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.899290784841E-01 A.U. after 11 cycles Convg = 0.6153D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.32D-03 Max=4.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.04D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.12D-06 Max=5.68D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.51D-07 Max=9.00D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.22D-07 Max=1.11D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.30D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.48D-09 Max=1.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000784823 0.000001388 0.000422597 2 6 -0.000784844 -0.000001468 0.000422625 3 6 -0.001057952 -0.000000819 0.000585683 4 6 -0.001005382 0.000002158 0.000556710 5 6 -0.001005383 -0.000002277 0.000556703 6 6 -0.001057920 0.000000702 0.000585653 7 1 -0.000040379 0.000000708 0.000045502 8 1 -0.000067475 0.000002871 0.000007272 9 1 -0.000102431 0.000001288 0.000056632 10 1 -0.000089391 0.000000434 0.000049566 11 1 -0.000089392 -0.000000446 0.000049566 12 1 -0.000102425 -0.000001299 0.000056627 13 1 -0.000067473 -0.000002878 0.000007267 14 1 -0.000040383 -0.000000712 0.000045506 15 6 0.001888147 0.000011000 -0.001251980 16 6 0.001888142 -0.000010795 -0.001251983 17 6 0.000684412 0.000007460 -0.000365199 18 8 -0.000013945 0.000000002 0.000199134 19 6 0.000684445 -0.000007388 -0.000365203 20 1 0.000234788 -0.000010840 -0.000140662 21 1 0.000234785 0.000010866 -0.000140663 22 8 0.000347494 -0.000022300 -0.000065694 23 8 0.000347386 0.000022343 -0.000065657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888147 RMS 0.000526542 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: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 8.48980 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214437 0.760780 1.565464 2 6 0 -1.214435 -0.761049 1.565385 3 6 0 -1.877266 -1.409085 0.408782 4 6 0 -2.446615 -0.724174 -0.595971 5 6 0 -2.446644 0.724125 -0.595880 6 6 0 -1.877314 1.408934 0.408954 7 1 0 -1.712153 1.129353 2.504733 8 1 0 -0.148432 -1.127193 1.606916 9 1 0 -1.878803 -2.510667 0.425936 10 1 0 -2.938996 -1.231458 -1.438813 11 1 0 -2.939054 1.231495 -1.438654 12 1 0 -1.878894 2.510514 0.426244 13 1 0 -0.148433 1.126923 1.606987 14 1 0 -1.712191 -1.129721 2.504595 15 6 0 0.687001 0.674694 -1.476714 16 6 0 0.687076 -0.674677 -1.476699 17 6 0 1.543777 -1.136851 -0.339998 18 8 0 2.050221 0.000104 0.322803 19 6 0 1.543650 1.136988 -0.340023 20 1 0 0.173831 1.379307 -2.131768 21 1 0 0.173985 -1.379363 -2.131738 22 8 0 1.866104 2.222432 0.106498 23 8 0 1.866352 -2.222249 0.106546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521829 0.000000 3 C 2.546678 1.482237 0.000000 4 C 2.897438 2.488189 1.342680 0.000000 5 C 2.488189 2.897438 2.425721 1.448299 0.000000 6 C 1.482237 2.546678 2.818019 2.425722 1.342680 7 H 1.125075 2.168806 3.296050 3.686375 3.212085 8 H 2.168531 1.127896 2.122229 3.208860 3.682590 9 H 3.527361 2.191094 1.101717 2.135009 3.439540 10 H 3.996098 3.495798 2.138324 1.100073 2.185693 11 H 3.495798 3.996098 3.393093 2.185693 1.100073 12 H 2.191094 3.527360 3.919638 3.439540 2.135009 13 H 1.127896 2.168532 3.294829 3.682557 3.208839 14 H 2.168807 1.125076 2.120784 3.212064 3.686342 15 C 3.588554 3.864089 3.804300 3.542893 3.255464 16 C 3.864071 3.588521 3.266534 3.255481 3.542978 17 C 3.852211 3.373344 3.512595 4.019833 4.410462 18 O 3.575028 3.575101 4.173532 4.646532 4.646502 19 C 3.373345 3.852293 4.329650 4.410403 4.019747 20 H 3.997423 4.491921 4.293778 3.694597 3.107267 21 H 4.491907 3.997342 3.265388 3.107314 3.694756 22 O 3.708738 4.529816 5.224185 5.270246 4.619313 23 O 4.529698 3.708715 3.842819 4.619464 5.270338 6 7 8 9 10 6 C 0.000000 7 H 2.120787 0.000000 8 H 3.294858 2.888477 0.000000 9 H 3.919638 4.195107 2.510558 0.000000 10 H 3.393093 4.757114 4.132141 2.497534 0.000000 11 H 2.138324 4.131104 4.756730 4.313306 2.462954 12 H 1.101717 2.501104 4.197785 5.021181 4.313306 13 H 2.122227 1.803102 2.254116 4.197753 4.756691 14 H 3.296020 2.259075 1.803102 2.501119 4.131086 15 C 3.266583 4.670608 3.667904 4.511092 4.096670 16 C 3.804369 4.986244 3.226690 3.684374 3.668766 17 C 4.329644 4.881522 2.579562 3.766707 4.616449 18 O 4.173459 4.493494 2.784569 4.663887 5.432525 19 C 3.512537 4.323535 3.432234 5.060165 5.187581 20 H 3.265477 5.011642 4.512666 5.087932 4.121404 21 H 4.293896 5.598932 3.760994 3.469219 3.192597 22 O 3.842712 4.444128 4.186836 6.043889 6.116071 23 O 5.224173 5.458043 2.740367 3.769799 5.144043 11 12 13 14 15 11 H 0.000000 12 H 2.497534 0.000000 13 H 4.132122 2.510572 0.000000 14 H 4.757074 4.195074 2.888509 0.000000 15 C 3.668754 3.684468 3.226713 4.986267 0.000000 16 C 4.096799 4.511190 3.667827 4.670573 1.349371 17 C 5.187667 5.060146 3.432055 4.323551 2.303884 18 O 5.432488 4.663776 2.784409 4.493603 2.356204 19 C 4.616336 3.766636 2.579553 4.881632 1.496539 20 H 3.192539 3.469400 3.761096 5.598944 1.090376 21 H 4.121645 5.088096 4.512592 5.011543 2.216165 22 O 5.143830 3.769647 2.740432 5.458204 2.508453 23 O 6.116202 6.043850 4.186602 4.444123 3.505689 16 17 18 19 20 16 C 0.000000 17 C 1.496539 0.000000 18 O 2.356204 1.410127 0.000000 19 C 2.303884 2.273839 1.410127 0.000000 20 H 2.216165 3.379089 3.383484 2.268364 0.000000 21 H 1.090376 2.268364 3.383483 3.379089 2.758670 22 O 3.505689 3.404120 2.240408 1.217187 2.929929 23 O 2.508452 1.217187 2.240408 3.404120 4.565729 21 22 23 21 H 0.000000 22 O 4.565729 0.000000 23 O 2.929928 4.444680 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1184351 0.7205410 0.5965876 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8329645725 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.902750757521E-01 A.U. after 11 cycles Convg = 0.5782D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.29D-03 Max=4.62D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.97D-04 Max=7.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.64D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.10D-06 Max=5.59D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.44D-07 Max=8.91D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.10D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=9.83D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000709955 0.000001371 0.000376457 2 6 -0.000709979 -0.000001442 0.000376486 3 6 -0.000983787 -0.000000173 0.000540393 4 6 -0.001000109 0.000002023 0.000549140 5 6 -0.001000107 -0.000002140 0.000549131 6 6 -0.000983764 0.000000065 0.000540367 7 1 -0.000035256 0.000000435 0.000041155 8 1 -0.000061315 0.000002454 0.000004873 9 1 -0.000092878 0.000000908 0.000051023 10 1 -0.000091483 0.000000413 0.000050634 11 1 -0.000091484 -0.000000425 0.000050634 12 1 -0.000092874 -0.000000918 0.000051019 13 1 -0.000061313 -0.000002460 0.000004867 14 1 -0.000035261 -0.000000438 0.000041159 15 6 0.001823231 0.000011493 -0.001190031 16 6 0.001823223 -0.000011295 -0.001190033 17 6 0.000643473 0.000007712 -0.000341412 18 8 -0.000059130 -0.000000003 0.000207541 19 6 0.000643503 -0.000007643 -0.000341420 20 1 0.000227882 -0.000011462 -0.000132426 21 1 0.000227879 0.000011487 -0.000132427 22 8 0.000309805 -0.000022088 -0.000053583 23 8 0.000309700 0.000022126 -0.000053548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823231 RMS 0.000502158 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: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 8.75513 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220794 0.760777 1.568801 2 6 0 -1.220792 -0.761047 1.568722 3 6 0 -1.886212 -1.409077 0.413643 4 6 0 -2.455958 -0.724165 -0.590836 5 6 0 -2.455987 0.724115 -0.590745 6 6 0 -1.886260 1.408924 0.413814 7 1 0 -1.715980 1.129442 2.509344 8 1 0 -0.154581 -1.127012 1.607215 9 1 0 -1.888733 -2.510634 0.431362 10 1 0 -2.949340 -1.231416 -1.433106 11 1 0 -2.949398 1.231452 -1.432948 12 1 0 -1.888824 2.510480 0.431670 13 1 0 -0.154582 1.126742 1.607285 14 1 0 -1.716018 -1.129811 2.509206 15 6 0 0.703701 0.674665 -1.487814 16 6 0 0.703776 -0.674647 -1.487799 17 6 0 1.549713 -1.136830 -0.343004 18 8 0 2.049860 0.000104 0.324549 19 6 0 1.549586 1.136969 -0.343030 20 1 0 0.197478 1.379405 -2.148114 21 1 0 0.197633 -1.379458 -2.148083 22 8 0 1.868208 2.222395 0.106224 23 8 0 1.868456 -2.222212 0.106273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521824 0.000000 3 C 2.546652 1.482205 0.000000 4 C 2.897363 2.488109 1.342644 0.000000 5 C 2.488109 2.897363 2.425685 1.448280 0.000000 6 C 1.482205 2.546652 2.818001 2.425685 1.342644 7 H 1.125053 2.168854 3.296213 3.687078 3.212858 8 H 2.168417 1.127927 2.121961 3.207810 3.681599 9 H 3.527328 2.191070 1.101703 2.134972 3.439489 10 H 3.996017 3.495726 2.138291 1.100068 2.185651 11 H 3.495726 3.996016 3.393030 2.185651 1.100068 12 H 2.191070 3.527328 3.919599 3.439489 2.134972 13 H 1.127927 2.168418 3.294495 3.681565 3.207789 14 H 2.168855 1.125054 2.120929 3.212837 3.687044 15 C 3.613030 3.886818 3.829513 3.569978 3.284937 16 C 3.886799 3.612997 3.295893 3.284953 3.570062 17 C 3.864146 3.386977 3.528770 4.034491 4.423814 18 O 3.581056 3.581129 4.181673 4.654556 4.654527 19 C 3.386978 3.864228 4.342765 4.423755 4.034406 20 H 4.026121 4.517510 4.322036 3.727042 3.145740 21 H 4.517495 4.026041 3.302382 3.145787 3.727200 22 O 3.717175 4.536712 5.232377 5.278875 4.629176 23 O 4.536593 3.717152 3.853984 4.629326 5.278966 6 7 8 9 10 6 C 0.000000 7 H 2.120931 0.000000 8 H 3.294524 2.888492 0.000000 9 H 3.919599 4.194998 2.510841 0.000000 10 H 3.393030 4.757914 4.130996 2.497504 0.000000 11 H 2.138291 4.131996 4.755621 4.313220 2.462867 12 H 1.101703 2.500774 4.197719 5.021114 4.313220 13 H 2.121959 1.803242 2.253753 4.197687 4.755582 14 H 3.296183 2.259253 1.803242 2.500789 4.131977 15 C 3.295941 4.694566 3.682647 4.533220 4.120782 16 C 3.829581 5.008703 3.243535 3.711486 3.695706 17 C 4.342759 4.892508 2.589994 3.782841 4.630199 18 O 4.181601 4.497809 2.788401 4.672016 5.440404 19 C 3.528713 4.335898 3.439949 5.072152 5.199793 20 H 3.302471 5.041400 4.528638 5.112570 4.150914 21 H 4.322152 5.625666 3.780218 3.505141 3.230564 22 O 3.853878 4.451509 4.190844 6.051602 6.124305 23 O 5.232363 5.464112 2.746811 3.782239 5.153884 11 12 13 14 15 11 H 0.000000 12 H 2.497504 0.000000 13 H 4.130977 2.510856 0.000000 14 H 4.757874 4.194965 2.888525 0.000000 15 C 3.695694 3.711579 3.243556 5.008727 0.000000 16 C 4.120910 4.533317 3.682570 4.694532 1.349312 17 C 5.199878 5.072133 3.439768 4.335915 2.303875 18 O 5.440367 4.671904 2.788241 4.497919 2.356233 19 C 4.630087 3.782771 2.589985 4.892618 1.496588 20 H 3.230508 3.505320 3.780318 5.625679 1.090374 21 H 4.151152 5.112733 4.528562 5.041302 2.216186 22 O 5.153673 3.782089 2.746874 5.464274 2.508486 23 O 6.124435 6.051562 4.190609 4.451504 3.505662 16 17 18 19 20 16 C 0.000000 17 C 1.496588 0.000000 18 O 2.356233 1.410105 0.000000 19 C 2.303875 2.273799 1.410105 0.000000 20 H 2.216186 3.379112 3.383467 2.268325 0.000000 21 H 1.090374 2.268325 3.383467 3.379112 2.758862 22 O 3.505662 3.404063 2.240366 1.217169 2.929848 23 O 2.508486 1.217169 2.240367 3.404063 4.565750 21 22 23 21 H 0.000000 22 O 4.565749 0.000000 23 O 2.929847 4.444608 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1165792 0.7154686 0.5936414 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3188254547 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.906052797817E-01 A.U. after 11 cycles Convg = 0.5499D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=4.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.91D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.07D-06 Max=5.46D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.37D-07 Max=8.73D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.28D-08 Max=9.89D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.46D-09 Max=1.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000640796 0.000001408 0.000334188 2 6 -0.000640821 -0.000001469 0.000334219 3 6 -0.000917108 0.000000449 0.000499874 4 6 -0.000988820 0.000001677 0.000539595 5 6 -0.000988823 -0.000001794 0.000539590 6 6 -0.000917086 -0.000000549 0.000499849 7 1 -0.000030201 0.000000206 0.000037233 8 1 -0.000055648 0.000002132 0.000002327 9 1 -0.000084670 0.000000654 0.000046224 10 1 -0.000092593 0.000000423 0.000051325 11 1 -0.000092595 -0.000000434 0.000051325 12 1 -0.000084668 -0.000000664 0.000046221 13 1 -0.000055646 -0.000002137 0.000002321 14 1 -0.000030207 -0.000000209 0.000037237 15 6 0.001759723 0.000011865 -0.001130059 16 6 0.001759714 -0.000011674 -0.001130061 17 6 0.000604962 0.000007893 -0.000319618 18 8 -0.000099043 -0.000000005 0.000211854 19 6 0.000604991 -0.000007830 -0.000319622 20 1 0.000220848 -0.000011978 -0.000124406 21 1 0.000220845 0.000012003 -0.000124407 22 8 0.000273873 -0.000022068 -0.000042623 23 8 0.000273768 0.000022102 -0.000042586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759723 RMS 0.000479103 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: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.02046 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226797 0.760774 1.571899 2 6 0 -1.226796 -0.761045 1.571821 3 6 0 -1.894958 -1.409066 0.418359 4 6 0 -2.465611 -0.724155 -0.585562 5 6 0 -2.465640 0.724104 -0.585471 6 6 0 -1.895005 1.408913 0.418530 7 1 0 -1.719401 1.129513 2.513748 8 1 0 -0.160399 -1.126853 1.607247 9 1 0 -1.898241 -2.510602 0.436522 10 1 0 -2.960268 -1.231378 -1.427094 11 1 0 -2.960326 1.231412 -1.426936 12 1 0 -1.898332 2.510446 0.436830 13 1 0 -0.160399 1.126582 1.607316 14 1 0 -1.719440 -1.129881 2.513611 15 6 0 0.720567 0.674640 -1.498870 16 6 0 0.720642 -0.674620 -1.498855 17 6 0 1.555565 -1.136812 -0.345947 18 8 0 2.049215 0.000104 0.326414 19 6 0 1.555438 1.136951 -0.345972 20 1 0 0.221415 1.379497 -2.164405 21 1 0 0.221569 -1.379547 -2.164374 22 8 0 1.870155 2.222362 0.106017 23 8 0 1.870403 -2.222179 0.106066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521819 0.000000 3 C 2.546625 1.482176 0.000000 4 C 2.897294 2.488036 1.342611 0.000000 5 C 2.488036 2.897294 2.425649 1.448260 0.000000 6 C 1.482176 2.546625 2.817979 2.425649 1.342611 7 H 1.125036 2.168892 3.296340 3.687633 3.213470 8 H 2.168315 1.127951 2.121742 3.206957 3.680787 9 H 3.527296 2.191048 1.101690 2.134937 3.439438 10 H 3.995942 3.495659 2.138261 1.100063 2.185611 11 H 3.495659 3.995942 3.392971 2.185611 1.100063 12 H 2.191049 3.527296 3.919558 3.439439 2.134937 13 H 1.127951 2.168317 3.294211 3.680753 3.206936 14 H 2.168893 1.125036 2.121044 3.213449 3.687599 15 C 3.637207 3.909292 3.854682 3.597567 3.314915 16 C 3.909272 3.637175 3.325130 3.314931 3.597651 17 C 3.875630 3.400083 3.544629 4.049389 4.437394 18 O 3.586378 3.586452 4.189357 4.662607 4.662577 19 C 3.400084 3.875712 4.355644 4.437336 4.049305 20 H 4.054640 4.542974 4.350378 3.760080 3.184782 21 H 4.542959 4.054561 3.339322 3.184827 3.760236 22 O 3.725072 4.543171 5.240315 5.287638 4.639187 23 O 4.543052 3.725049 3.864792 4.639335 5.287728 6 7 8 9 10 6 C 0.000000 7 H 2.121047 0.000000 8 H 3.294240 2.888497 0.000000 9 H 3.919557 4.194912 2.511066 0.000000 10 H 3.392971 4.758549 4.130063 2.497475 0.000000 11 H 2.138261 4.132707 4.754710 4.313139 2.462790 12 H 1.101690 2.500517 4.197646 5.021048 4.313139 13 H 2.121740 1.803362 2.253435 4.197614 4.754670 14 H 3.296310 2.259394 1.803362 2.500531 4.132688 15 C 3.325177 4.718205 3.697221 4.555180 4.145673 16 C 3.854749 5.030874 3.260156 3.738324 3.723470 17 C 4.355637 4.903008 2.599922 3.798464 4.644413 18 O 4.189284 4.501384 2.791587 4.679549 5.448510 19 C 3.544572 4.347715 3.447313 5.083782 5.212428 20 H 3.339409 5.070934 4.544549 5.137181 4.181315 21 H 4.350493 5.652219 3.799326 3.540839 3.269499 22 O 3.864686 4.458296 4.194530 6.058960 6.132841 23 O 5.240301 5.469685 2.752714 3.794083 5.164072 11 12 13 14 15 11 H 0.000000 12 H 2.497475 0.000000 13 H 4.130044 2.511081 0.000000 14 H 4.758509 4.194879 2.888530 0.000000 15 C 3.723459 3.738416 3.260176 5.030898 0.000000 16 C 4.145800 4.555277 3.697143 4.718172 1.349259 17 C 5.212513 5.083762 3.447132 4.347732 2.303869 18 O 5.448473 4.679438 2.791426 4.501495 2.356261 19 C 4.644301 3.798394 2.599912 4.903119 1.496635 20 H 3.269444 3.541016 3.799424 5.652232 1.090373 21 H 4.181552 5.137343 4.544473 5.070838 2.216208 22 O 5.163862 3.793933 2.752778 5.469848 2.508518 23 O 6.132970 6.058919 4.194294 4.458291 3.505638 16 17 18 19 20 16 C 0.000000 17 C 1.496635 0.000000 18 O 2.356261 1.410084 0.000000 19 C 2.303869 2.273763 1.410085 0.000000 20 H 2.216208 3.379135 3.383453 2.268291 0.000000 21 H 1.090373 2.268291 3.383453 3.379135 2.759044 22 O 3.505638 3.404011 2.240327 1.217152 2.929775 23 O 2.508518 1.217152 2.240328 3.404011 4.565771 21 22 23 21 H 0.000000 22 O 4.565771 0.000000 23 O 2.929775 4.444541 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1148010 0.7105008 0.5907267 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8157470641 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.909204358898E-01 A.U. after 11 cycles Convg = 0.4470D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.24D-03 Max=4.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.84D-04 Max=8.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.04D-06 Max=5.22D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.31D-07 Max=8.49D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.19D-07 Max=1.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.27D-08 Max=9.82D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577041 0.000001483 0.000295510 2 6 -0.000577069 -0.000001537 0.000295542 3 6 -0.000856460 0.000001056 0.000463297 4 6 -0.000972115 0.000001208 0.000528217 5 6 -0.000972125 -0.000001322 0.000528216 6 6 -0.000856442 -0.000001149 0.000463274 7 1 -0.000025315 0.000000011 0.000033667 8 1 -0.000050459 0.000001883 -0.000000239 9 1 -0.000077543 0.000000493 0.000042078 10 1 -0.000092805 0.000000455 0.000051654 11 1 -0.000092807 -0.000000466 0.000051655 12 1 -0.000077541 -0.000000501 0.000042075 13 1 -0.000050457 -0.000001888 -0.000000246 14 1 -0.000025322 -0.000000012 0.000033671 15 6 0.001696747 0.000012129 -0.001071456 16 6 0.001696737 -0.000011946 -0.001071456 17 6 0.000568503 0.000008013 -0.000299472 18 8 -0.000133814 -0.000000008 0.000212433 19 6 0.000568536 -0.000007954 -0.000299483 20 1 0.000213654 -0.000012396 -0.000116568 21 1 0.000213651 0.000012420 -0.000116568 22 8 0.000239795 -0.000022196 -0.000032918 23 8 0.000239693 0.000022224 -0.000032885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696747 RMS 0.000457020 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: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.28580 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232456 0.760772 1.574766 2 6 0 -1.232455 -0.761042 1.574689 3 6 0 -1.903524 -1.409055 0.422946 4 6 0 -2.475534 -0.724146 -0.580164 5 6 0 -2.475563 0.724094 -0.580074 6 6 0 -1.903571 1.408901 0.423116 7 1 0 -1.722401 1.129568 2.517962 8 1 0 -0.165891 -1.126713 1.606989 9 1 0 -1.907389 -2.510570 0.441455 10 1 0 -2.971718 -1.231344 -1.420805 11 1 0 -2.971776 1.231377 -1.420646 12 1 0 -1.907479 2.510414 0.441763 13 1 0 -0.165891 1.126442 1.607057 14 1 0 -1.722441 -1.129936 2.517826 15 6 0 0.737589 0.674617 -1.509872 16 6 0 0.737664 -0.674595 -1.509857 17 6 0 1.561333 -1.136795 -0.348829 18 8 0 2.048298 0.000104 0.328379 19 6 0 1.561207 1.136934 -0.348855 20 1 0 0.245611 1.379582 -2.180614 21 1 0 0.245765 -1.379630 -2.180583 22 8 0 1.871942 2.222331 0.105874 23 8 0 1.872188 -2.222147 0.105924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521814 0.000000 3 C 2.546599 1.482149 0.000000 4 C 2.897231 2.487970 1.342582 0.000000 5 C 2.487970 2.897231 2.425613 1.448239 0.000000 6 C 1.482149 2.546599 2.817955 2.425613 1.342582 7 H 1.125023 2.168921 3.296438 3.688069 3.213952 8 H 2.168224 1.127970 2.121566 3.206267 3.680124 9 H 3.527266 2.191028 1.101678 2.134902 3.439389 10 H 3.995874 3.495598 2.138233 1.100058 2.185574 11 H 3.495598 3.995874 3.392916 2.185574 1.100058 12 H 2.191028 3.527266 3.919516 3.439389 2.134903 13 H 1.127971 2.168226 3.293968 3.680089 3.206245 14 H 2.168922 1.125023 2.121136 3.213931 3.688035 15 C 3.661078 3.931502 3.879813 3.625611 3.345343 16 C 3.931482 3.661047 3.354255 3.345358 3.625694 17 C 3.886674 3.412676 3.560195 4.064491 4.451169 18 O 3.591022 3.591096 4.196613 4.670657 4.670627 19 C 3.412677 3.886757 4.368305 4.451112 4.064407 20 H 4.082951 4.568287 4.378789 3.793644 3.224311 21 H 4.568271 4.082873 3.376191 3.224355 3.793798 22 O 3.732437 4.549199 5.248013 5.296501 4.649305 23 O 4.549079 3.732413 3.875258 4.649453 5.296590 6 7 8 9 10 6 C 0.000000 7 H 2.121139 0.000000 8 H 3.293998 2.888494 0.000000 9 H 3.919516 4.194843 2.511243 0.000000 10 H 3.392916 4.759053 4.129304 2.497445 0.000000 11 H 2.138233 4.133273 4.753962 4.313063 2.462721 12 H 1.101678 2.500319 4.197568 5.020984 4.313063 13 H 2.121563 1.803464 2.253155 4.197535 4.753921 14 H 3.296408 2.259504 1.803464 2.500334 4.133254 15 C 3.354303 4.741517 3.711588 4.577008 4.171280 16 C 3.879879 5.052747 3.276515 3.764934 3.751988 17 C 4.368298 4.913024 2.609335 3.813638 4.659037 18 O 4.196540 4.504235 2.794135 4.686547 5.456800 19 C 3.560139 4.358988 3.454315 5.095099 5.225440 20 H 3.376278 5.100215 4.560349 5.161777 4.212535 21 H 4.378904 5.678563 3.818262 3.576336 3.309297 22 O 3.875153 4.464482 4.197881 6.065996 6.141634 23 O 5.247998 5.474760 2.758068 3.805387 5.174555 11 12 13 14 15 11 H 0.000000 12 H 2.497445 0.000000 13 H 4.129285 2.511259 0.000000 14 H 4.759013 4.194810 2.888527 0.000000 15 C 3.751978 3.765025 3.276533 5.052773 0.000000 16 C 4.171407 4.577104 3.711509 4.741485 1.349212 17 C 5.225525 5.095079 3.454133 4.359005 2.303864 18 O 5.456763 4.686436 2.793973 4.504347 2.356288 19 C 4.658926 3.813568 2.609323 4.913136 1.496678 20 H 3.309244 3.576511 3.818359 5.678577 1.090372 21 H 4.212770 5.161937 4.560271 5.100120 2.216230 22 O 5.174347 3.805238 2.758131 5.474924 2.508548 23 O 6.141762 6.065955 4.197644 4.464477 3.505618 16 17 18 19 20 16 C 0.000000 17 C 1.496678 0.000000 18 O 2.356288 1.410066 0.000000 19 C 2.303864 2.273730 1.410066 0.000000 20 H 2.216230 3.379159 3.383442 2.268262 0.000000 21 H 1.090372 2.268262 3.383442 3.379159 2.759212 22 O 3.505618 3.403963 2.240291 1.217136 2.929711 23 O 2.508548 1.217136 2.240291 3.403963 4.565793 21 22 23 21 H 0.000000 22 O 4.565793 0.000000 23 O 2.929711 4.444478 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1130993 0.7056370 0.5878448 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.3238115146 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.912210766415E-01 A.U. after 11 cycles Convg = 0.5266D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.22D-03 Max=4.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.78D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.66D-05 Max=2.27D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-06 Max=4.70D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.24D-07 Max=8.51D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.18D-07 Max=1.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.29D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.44D-09 Max=1.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000518324 0.000001595 0.000260135 2 6 -0.000518355 -0.000001642 0.000260167 3 6 -0.000800684 0.000001661 0.000429970 4 6 -0.000950551 0.000000663 0.000515131 5 6 -0.000950558 -0.000000773 0.000515130 6 6 -0.000800673 -0.000001748 0.000429951 7 1 -0.000020670 -0.000000155 0.000030390 8 1 -0.000045719 0.000001697 -0.000002729 9 1 -0.000071292 0.000000396 0.000038464 10 1 -0.000092236 0.000000504 0.000051662 11 1 -0.000092238 -0.000000515 0.000051662 12 1 -0.000071291 -0.000000403 0.000038461 13 1 -0.000045717 -0.000001702 -0.000002736 14 1 -0.000020678 0.000000154 0.000030395 15 6 0.001633650 0.000012307 -0.001013793 16 6 0.001633641 -0.000012132 -0.001013792 17 6 0.000533766 0.000008077 -0.000280721 18 8 -0.000163649 -0.000000009 0.000209678 19 6 0.000533796 -0.000008022 -0.000280729 20 1 0.000206288 -0.000012726 -0.000108883 21 1 0.000206285 0.000012748 -0.000108883 22 8 0.000207655 -0.000022438 -0.000024481 23 8 0.000207554 0.000022462 -0.000024449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633650 RMS 0.000435626 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: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.55113 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237781 0.760769 1.577410 2 6 0 -1.237780 -0.761040 1.577333 3 6 0 -1.911928 -1.409043 0.427417 4 6 0 -2.485693 -0.724136 -0.574655 5 6 0 -2.485722 0.724083 -0.574565 6 6 0 -1.911975 1.408888 0.427587 7 1 0 -1.724970 1.129611 2.522002 8 1 0 -0.171066 -1.126588 1.606423 9 1 0 -1.916228 -2.510540 0.446194 10 1 0 -2.983635 -1.231314 -1.414263 11 1 0 -2.983694 1.231345 -1.414104 12 1 0 -1.916318 2.510383 0.446501 13 1 0 -0.171065 1.126316 1.606490 14 1 0 -1.725012 -1.129980 2.521865 15 6 0 0.754756 0.674597 -1.520809 16 6 0 0.754831 -0.674573 -1.520794 17 6 0 1.567018 -1.136780 -0.351655 18 8 0 2.047120 0.000104 0.330424 19 6 0 1.566892 1.136920 -0.351681 20 1 0 0.270041 1.379660 -2.196717 21 1 0 0.270195 -1.379705 -2.196686 22 8 0 1.873565 2.222302 0.105792 23 8 0 1.873811 -2.222118 0.105842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521809 0.000000 3 C 2.546574 1.482123 0.000000 4 C 2.897173 2.487911 1.342554 0.000000 5 C 2.487911 2.897173 2.425579 1.448219 0.000000 6 C 1.482123 2.546574 2.817930 2.425579 1.342554 7 H 1.125012 2.168943 3.296514 3.688409 3.214331 8 H 2.168142 1.127986 2.121423 3.205709 3.679582 9 H 3.527237 2.191008 1.101666 2.134869 3.439340 10 H 3.995811 3.495541 2.138207 1.100053 2.185540 11 H 3.495541 3.995811 3.392864 2.185540 1.100053 12 H 2.191008 3.527237 3.919475 3.439340 2.134869 13 H 1.127986 2.168143 3.293761 3.679548 3.205687 14 H 2.168944 1.125012 2.121209 3.214310 3.688375 15 C 3.684643 3.953447 3.904913 3.654062 3.376171 16 C 3.953426 3.684612 3.383279 3.376186 3.654145 17 C 3.897291 3.424772 3.575492 4.079763 4.465109 18 O 3.595018 3.595092 4.203470 4.678684 4.678654 19 C 3.424773 3.897375 4.380765 4.465052 4.079680 20 H 4.111032 4.593427 4.407258 3.827677 3.264259 21 H 4.593410 4.110955 3.412980 3.264302 3.827829 22 O 3.739280 4.554803 5.255480 5.305435 4.659499 23 O 4.554682 3.739256 3.885398 4.659646 5.305524 6 7 8 9 10 6 C 0.000000 7 H 2.121212 0.000000 8 H 3.293791 2.888484 0.000000 9 H 3.919475 4.194789 2.511383 0.000000 10 H 3.392865 4.759452 4.128687 2.497414 0.000000 11 H 2.138207 4.133722 4.753347 4.312992 2.462659 12 H 1.101666 2.500170 4.197485 5.020923 4.312992 13 H 2.121421 1.803550 2.252904 4.197452 4.753306 14 H 3.296484 2.259590 1.803550 2.500185 4.133704 15 C 3.383325 4.764494 3.725721 4.598735 4.197549 16 C 3.904978 5.074317 3.292581 3.791355 3.781195 17 C 4.380757 4.922562 2.618226 3.828417 4.674025 18 O 4.203397 4.506380 2.796061 4.693065 5.465237 19 C 3.575436 4.369721 3.460945 5.106143 5.238788 20 H 3.413066 5.129220 4.575995 5.186368 4.244505 21 H 4.407372 5.704679 3.836980 3.611654 3.349867 22 O 3.885295 4.470068 4.200890 6.072743 6.150644 23 O 5.255464 5.479338 2.762870 3.816205 5.185286 11 12 13 14 15 11 H 0.000000 12 H 2.497414 0.000000 13 H 4.128668 2.511399 0.000000 14 H 4.759411 4.194755 2.888517 0.000000 15 C 3.781185 3.791446 3.292598 5.074344 0.000000 16 C 4.197675 4.598830 3.725640 4.764463 1.349171 17 C 5.238873 5.106122 3.460762 4.369740 2.303861 18 O 5.465200 4.692954 2.795898 4.506493 2.356313 19 C 4.673915 3.828348 2.618214 4.922675 1.496719 20 H 3.349816 3.611828 3.837075 5.704695 1.090373 21 H 4.244739 5.186527 4.575916 5.129126 2.216251 22 O 5.185079 3.816057 2.762932 5.479504 2.508577 23 O 6.150772 6.072701 4.200652 4.470063 3.505601 16 17 18 19 20 16 C 0.000000 17 C 1.496719 0.000000 18 O 2.356312 1.410048 0.000000 19 C 2.303861 2.273700 1.410048 0.000000 20 H 2.216251 3.379182 3.383434 2.268237 0.000000 21 H 1.090373 2.268237 3.383433 3.379182 2.759365 22 O 3.505601 3.403919 2.240255 1.217121 2.929656 23 O 2.508576 1.217121 2.240256 3.403919 4.565814 21 22 23 21 H 0.000000 22 O 4.565814 0.000000 23 O 2.929655 4.444420 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1114728 0.7008760 0.5849964 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.8430063450 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.915075767123E-01 A.U. after 11 cycles Convg = 0.5870D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.79D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.20D-03 Max=4.81D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.73D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.67D-05 Max=2.28D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.98D-06 Max=4.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.17D-07 Max=8.53D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.17D-07 Max=1.06D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464284 0.000001737 0.000227783 2 6 -0.000464313 -0.000001777 0.000227816 3 6 -0.000748831 0.000002259 0.000399324 4 6 -0.000924748 0.000000079 0.000500518 5 6 -0.000924760 -0.000000186 0.000500518 6 6 -0.000748822 -0.000002340 0.000399305 7 1 -0.000016311 -0.000000297 0.000027353 8 1 -0.000041404 0.000001562 -0.000005077 9 1 -0.000065731 0.000000343 0.000035271 10 1 -0.000090977 0.000000568 0.000051371 11 1 -0.000090979 -0.000000579 0.000051372 12 1 -0.000065730 -0.000000350 0.000035269 13 1 -0.000041402 -0.000001567 -0.000005086 14 1 -0.000016320 0.000000297 0.000027357 15 6 0.001570017 0.000012415 -0.000956829 16 6 0.001570004 -0.000012247 -0.000956825 17 6 0.000500497 0.000008094 -0.000263090 18 8 -0.000188799 -0.000000009 0.000204025 19 6 0.000500532 -0.000008046 -0.000263099 20 1 0.000198759 -0.000012981 -0.000101342 21 1 0.000198755 0.000013002 -0.000101342 22 8 0.000177472 -0.000022756 -0.000017311 23 8 0.000177375 0.000022778 -0.000017282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570017 RMS 0.000414724 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: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 9.81647 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242783 0.760766 1.579837 2 6 0 -1.242783 -0.761038 1.579760 3 6 0 -1.920185 -1.409030 0.431784 4 6 0 -2.496058 -0.724126 -0.569047 5 6 0 -2.496087 0.724072 -0.568957 6 6 0 -1.920233 1.408875 0.431954 7 1 0 -1.727107 1.129644 2.525878 8 1 0 -0.175933 -1.126475 1.605539 9 1 0 -1.924802 -2.510512 0.450767 10 1 0 -2.995969 -1.231287 -1.407488 11 1 0 -2.996028 1.231317 -1.407329 12 1 0 -1.924893 2.510354 0.451074 13 1 0 -0.175932 1.126203 1.605605 14 1 0 -1.727149 -1.130013 2.525742 15 6 0 0.772061 0.674579 -1.531672 16 6 0 0.772136 -0.674554 -1.531657 17 6 0 1.572620 -1.136767 -0.354429 18 8 0 2.045693 0.000104 0.332533 19 6 0 1.572495 1.136907 -0.354455 20 1 0 0.294686 1.379731 -2.212694 21 1 0 0.294840 -1.379773 -2.212664 22 8 0 1.875024 2.222275 0.105766 23 8 0 1.875268 -2.222091 0.105816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521803 0.000000 3 C 2.546550 1.482099 0.000000 4 C 2.897120 2.487857 1.342529 0.000000 5 C 2.487857 2.897121 2.425546 1.448199 0.000000 6 C 1.482099 2.546550 2.817905 2.425546 1.342529 7 H 1.125004 2.168960 3.296571 3.688674 3.214627 8 H 2.168066 1.127998 2.121310 3.205260 3.679141 9 H 3.527210 2.190990 1.101655 2.134836 3.439293 10 H 3.995754 3.495490 2.138182 1.100048 2.185508 11 H 3.495489 3.995754 3.392817 2.185508 1.100048 12 H 2.190990 3.527210 3.919434 3.439293 2.134837 13 H 1.127998 2.168068 3.293583 3.679106 3.205238 14 H 2.168961 1.125005 2.121267 3.214605 3.688639 15 C 3.707899 3.975123 3.929985 3.682883 3.407355 16 C 3.975102 3.707869 3.412206 3.407369 3.682965 17 C 3.907495 3.436387 3.590536 4.095177 4.479188 18 O 3.598396 3.598470 4.209953 4.686668 4.686639 19 C 3.436388 3.907579 4.393038 4.479131 4.095095 20 H 4.138868 4.618378 4.435776 3.862130 3.304570 21 H 4.618361 4.138792 3.449681 3.304612 3.862281 22 O 3.745613 4.559993 5.262726 5.314415 4.669740 23 O 4.559871 3.745589 3.895227 4.669886 5.314504 6 7 8 9 10 6 C 0.000000 7 H 2.121270 0.000000 8 H 3.293613 2.888467 0.000000 9 H 3.919434 4.194748 2.511494 0.000000 10 H 3.392817 4.759766 4.128186 2.497384 0.000000 11 H 2.138182 4.134080 4.752841 4.312926 2.462604 12 H 1.101655 2.500058 4.197401 5.020865 4.312926 13 H 2.121308 1.803624 2.252679 4.197368 4.752799 14 H 3.296541 2.259657 1.803624 2.500074 4.134061 15 C 3.412252 4.787133 3.739597 4.620383 4.224429 16 C 3.930050 5.095580 3.308333 3.817619 3.811034 17 C 4.393030 4.931632 2.626599 3.842848 4.689336 18 O 4.209880 4.507843 2.797382 4.699149 5.473788 19 C 3.590481 4.379925 3.467200 5.116946 5.252436 20 H 3.449766 5.157932 4.591455 5.210964 4.277170 21 H 4.435889 5.730552 3.855446 3.646812 3.391132 22 O 3.895124 4.475057 4.203555 6.079225 6.159837 23 O 5.262709 5.483424 2.767123 3.826580 5.196223 11 12 13 14 15 11 H 0.000000 12 H 2.497384 0.000000 13 H 4.128167 2.511509 0.000000 14 H 4.759725 4.194713 2.888501 0.000000 15 C 3.811025 3.817710 3.308348 5.095608 0.000000 16 C 4.224554 4.620478 3.739515 4.787103 1.349133 17 C 5.252520 5.116924 3.467016 4.379944 2.303860 18 O 5.473752 4.699038 2.797218 4.507956 2.356336 19 C 4.689228 3.842779 2.626585 4.931746 1.496757 20 H 3.391083 3.646985 3.855538 5.730569 1.090374 21 H 4.277402 5.211122 4.591375 5.157840 2.216271 22 O 5.196018 3.826433 2.767185 5.483591 2.508604 23 O 6.159965 6.079182 4.203316 4.475052 3.505586 16 17 18 19 20 16 C 0.000000 17 C 1.496757 0.000000 18 O 2.356336 1.410032 0.000000 19 C 2.303860 2.273674 1.410032 0.000000 20 H 2.216271 3.379205 3.383427 2.268218 0.000000 21 H 1.090374 2.268218 3.383427 3.379205 2.759504 22 O 3.505586 3.403879 2.240222 1.217107 2.929609 23 O 2.508603 1.217108 2.240222 3.403879 4.565835 21 22 23 21 H 0.000000 22 O 4.565835 0.000000 23 O 2.929608 4.444366 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1099205 0.6962161 0.5821818 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.3732591979 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.917802052479E-01 A.U. after 11 cycles Convg = 0.6572D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.18D-03 Max=4.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=8.34D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.95D-06 Max=4.75D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.11D-07 Max=8.55D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.05D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.25D-08 Max=9.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.41D-09 Max=1.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000414550 0.000001906 0.000198191 2 6 -0.000414581 -0.000001940 0.000198223 3 6 -0.000700170 0.000002853 0.000370898 4 6 -0.000895337 -0.000000520 0.000484574 5 6 -0.000895349 0.000000417 0.000484576 6 6 -0.000700166 -0.000002928 0.000370883 7 1 -0.000012265 -0.000000424 0.000024514 8 1 -0.000037483 0.000001467 -0.000007239 9 1 -0.000060728 0.000000320 0.000032422 10 1 -0.000089125 0.000000641 0.000050820 11 1 -0.000089127 -0.000000652 0.000050821 12 1 -0.000060727 -0.000000326 0.000032420 13 1 -0.000037482 -0.000001471 -0.000007248 14 1 -0.000012274 0.000000425 0.000024518 15 6 0.001505651 0.000012468 -0.000900477 16 6 0.001505640 -0.000012307 -0.000900475 17 6 0.000468502 0.000008059 -0.000246434 18 8 -0.000209578 -0.000000012 0.000195927 19 6 0.000468534 -0.000008013 -0.000246442 20 1 0.000191086 -0.000013175 -0.000093936 21 1 0.000191081 0.000013195 -0.000093937 22 8 0.000149272 -0.000023146 -0.000011314 23 8 0.000149175 0.000023163 -0.000011283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505651 RMS 0.000394189 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: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.08180 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247475 0.760763 1.582055 2 6 0 -1.247475 -0.761035 1.581979 3 6 0 -1.928309 -1.409018 0.436057 4 6 0 -2.506603 -0.724117 -0.563348 5 6 0 -2.506633 0.724062 -0.563258 6 6 0 -1.928357 1.408861 0.436227 7 1 0 -1.728811 1.129670 2.529602 8 1 0 -0.180503 -1.126373 1.604330 9 1 0 -1.933147 -2.510485 0.455195 10 1 0 -3.008678 -1.231263 -1.400498 11 1 0 -3.008737 1.231292 -1.400338 12 1 0 -1.933238 2.510326 0.455502 13 1 0 -0.180501 1.126100 1.604395 14 1 0 -1.728855 -1.130038 2.529466 15 6 0 0.789496 0.674564 -1.542452 16 6 0 0.789570 -0.674537 -1.542437 17 6 0 1.578142 -1.136755 -0.357154 18 8 0 2.044030 0.000104 0.334691 19 6 0 1.578017 1.136896 -0.357180 20 1 0 0.319533 1.379794 -2.228532 21 1 0 0.319685 -1.379834 -2.228501 22 8 0 1.876316 2.222250 0.105793 23 8 0 1.876560 -2.222066 0.105843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521798 0.000000 3 C 2.546526 1.482077 0.000000 4 C 2.897072 2.487809 1.342506 0.000000 5 C 2.487809 2.897073 2.425514 1.448179 0.000000 6 C 1.482077 2.546526 2.817879 2.425514 1.342507 7 H 1.124998 2.168972 3.296614 3.688879 3.214857 8 H 2.167997 1.128008 2.121221 3.204899 3.678780 9 H 3.527183 2.190973 1.101644 2.134805 3.439248 10 H 3.995701 3.495442 2.138160 1.100043 2.185479 11 H 3.495442 3.995701 3.392773 2.185479 1.100043 12 H 2.190973 3.527183 3.919395 3.439248 2.134805 13 H 1.128009 2.167998 3.293428 3.678745 3.204877 14 H 2.168973 1.124999 2.121314 3.214835 3.688844 15 C 3.730848 3.996531 3.955032 3.712037 3.438856 16 C 3.996510 3.730819 3.441042 3.438871 3.712118 17 C 3.917297 3.447537 3.605344 4.110709 4.493384 18 O 3.601184 3.601259 4.216085 4.694596 4.694567 19 C 3.447537 3.917382 4.405136 4.493328 4.110628 20 H 4.166448 4.643130 4.464337 3.896963 3.345195 21 H 4.643112 4.166373 3.486288 3.345236 3.897113 22 O 3.751448 4.564777 5.269758 5.323421 4.680004 23 O 4.564654 3.751424 3.904756 4.680148 5.323508 6 7 8 9 10 6 C 0.000000 7 H 2.121316 0.000000 8 H 3.293459 2.888445 0.000000 9 H 3.919395 4.194716 2.511581 0.000000 10 H 3.392773 4.760015 4.127780 2.497353 0.000000 11 H 2.138160 4.134364 4.752423 4.312864 2.462555 12 H 1.101644 2.499978 4.197316 5.020811 4.312864 13 H 2.121218 1.803686 2.252473 4.197282 4.752381 14 H 3.296583 2.259708 1.803687 2.499994 4.134345 15 C 3.441088 4.809430 3.753199 4.641973 4.251876 16 C 3.955096 5.116532 3.323753 3.843752 3.841455 17 C 4.405127 4.940240 2.634455 3.856967 4.704935 18 O 4.216012 4.508645 2.798120 4.704839 5.482426 19 C 3.605289 4.389609 3.473081 5.127534 5.266351 20 H 3.486372 5.186339 4.606706 5.235573 4.310481 21 H 4.464448 5.756170 3.873632 3.681827 3.433025 22 O 3.904654 4.479456 4.205875 6.085464 6.169184 23 O 5.269741 5.487024 2.770832 3.836548 5.207331 11 12 13 14 15 11 H 0.000000 12 H 2.497353 0.000000 13 H 4.127760 2.511597 0.000000 14 H 4.759973 4.194681 2.888480 0.000000 15 C 3.841447 3.843842 3.323766 5.116561 0.000000 16 C 4.252001 4.642067 3.753116 4.809401 1.349101 17 C 5.266435 5.127513 3.472896 4.389629 2.303860 18 O 5.482391 4.704728 2.797955 4.508760 2.356357 19 C 4.704828 3.856899 2.634440 4.940355 1.496792 20 H 3.432978 3.681998 3.873722 5.756188 1.090377 21 H 4.310711 5.235731 4.606624 5.186248 2.216289 22 O 5.207127 3.836402 2.770893 5.487193 2.508629 23 O 6.169310 6.085421 4.205635 4.479452 3.505574 16 17 18 19 20 16 C 0.000000 17 C 1.496792 0.000000 18 O 2.356357 1.410017 0.000000 19 C 2.303860 2.273651 1.410018 0.000000 20 H 2.216289 3.379227 3.383423 2.268202 0.000000 21 H 1.090376 2.268202 3.383423 3.379227 2.759629 22 O 3.505574 3.403842 2.240191 1.217094 2.929569 23 O 2.508629 1.217094 2.240191 3.403842 4.565855 21 22 23 21 H 0.000000 22 O 4.565855 0.000000 23 O 2.929569 4.444315 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1084418 0.6916553 0.5794010 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.9144700895 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.920391728957E-01 A.U. after 11 cycles Convg = 0.6820D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.82D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.16D-03 Max=4.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.62D-04 Max=8.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.92D-06 Max=5.01D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.04D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.04D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368777 0.000002094 0.000171116 2 6 -0.000368809 -0.000002123 0.000171151 3 6 -0.000654180 0.000003440 0.000344354 4 6 -0.000862946 -0.000001105 0.000467517 5 6 -0.000862958 0.000001006 0.000467519 6 6 -0.000654182 -0.000003510 0.000344343 7 1 -0.000008547 -0.000000538 0.000021839 8 1 -0.000033929 0.000001402 -0.000009189 9 1 -0.000056166 0.000000317 0.000029846 10 1 -0.000086777 0.000000723 0.000050043 11 1 -0.000086779 -0.000000734 0.000050045 12 1 -0.000056167 -0.000000323 0.000029845 13 1 -0.000033928 -0.000001406 -0.000009199 14 1 -0.000008557 0.000000539 0.000021844 15 6 0.001440560 0.000012485 -0.000844791 16 6 0.001440547 -0.000012332 -0.000844786 17 6 0.000437649 0.000007986 -0.000230600 18 8 -0.000226325 -0.000000013 0.000185842 19 6 0.000437683 -0.000007944 -0.000230610 20 1 0.000183308 -0.000013323 -0.000086677 21 1 0.000183304 0.000013342 -0.000086677 22 8 0.000123034 -0.000023579 -0.000006401 23 8 0.000122940 0.000023595 -0.000006373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440560 RMS 0.000373959 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: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.34714 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251867 0.760761 1.584070 2 6 0 -1.251867 -0.761033 1.583993 3 6 0 -1.936309 -1.409006 0.440245 4 6 0 -2.517307 -0.724109 -0.557565 5 6 0 -2.517336 0.724052 -0.557475 6 6 0 -1.936356 1.408848 0.440415 7 1 0 -1.730085 1.129689 2.533179 8 1 0 -0.184785 -1.126278 1.602790 9 1 0 -1.941291 -2.510459 0.459498 10 1 0 -3.021726 -1.231242 -1.393306 11 1 0 -3.021786 1.231269 -1.393146 12 1 0 -1.941382 2.510299 0.459805 13 1 0 -0.184783 1.126005 1.602853 14 1 0 -1.730130 -1.130057 2.533044 15 6 0 0.807054 0.674550 -1.553141 16 6 0 0.807128 -0.674521 -1.553125 17 6 0 1.583583 -1.136744 -0.359831 18 8 0 2.042140 0.000104 0.336884 19 6 0 1.583458 1.136886 -0.359857 20 1 0 0.344569 1.379851 -2.244216 21 1 0 0.344722 -1.379888 -2.244185 22 8 0 1.877441 2.222226 0.105868 23 8 0 1.877684 -2.222042 0.105919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521794 0.000000 3 C 2.546504 1.482056 0.000000 4 C 2.897029 2.487765 1.342485 0.000000 5 C 2.487765 2.897029 2.425484 1.448161 0.000000 6 C 1.482056 2.546504 2.817854 2.425484 1.342485 7 H 1.124994 2.168981 3.296646 3.689036 3.215035 8 H 2.167932 1.128017 2.121151 3.204611 3.678486 9 H 3.527158 2.190956 1.101633 2.134774 3.439204 10 H 3.995653 3.495398 2.138139 1.100039 2.185451 11 H 3.495398 3.995653 3.392733 2.185451 1.100039 12 H 2.190956 3.527158 3.919357 3.439204 2.134774 13 H 1.128017 2.167933 3.293293 3.678450 3.204589 14 H 2.168982 1.124994 2.121351 3.215013 3.689000 15 C 3.753488 4.017669 3.980054 3.741496 3.470644 16 C 4.017647 3.753460 3.469789 3.470658 3.741576 17 C 3.926709 3.458235 3.619929 4.126337 4.507678 18 O 3.603408 3.603484 4.221887 4.702454 4.702425 19 C 3.458234 3.926795 4.417067 4.507622 4.126257 20 H 4.193764 4.667674 4.492934 3.932146 3.386100 21 H 4.667655 4.193689 3.522799 3.386139 3.932294 22 O 3.756798 4.569164 5.276584 5.332433 4.690268 23 O 4.569040 3.756773 3.913993 4.690411 5.332520 6 7 8 9 10 6 C 0.000000 7 H 2.121354 0.000000 8 H 3.293324 2.888419 0.000000 9 H 3.919357 4.194692 2.511651 0.000000 10 H 3.392733 4.760212 4.127450 2.497322 0.000000 11 H 2.138139 4.134591 4.752077 4.312806 2.462511 12 H 1.101633 2.499923 4.197231 5.020759 4.312806 13 H 2.121149 1.803740 2.252283 4.197196 4.752034 14 H 3.296615 2.259747 1.803740 2.499938 4.134572 15 C 3.469835 4.831381 3.766514 4.663518 4.279854 16 C 3.980118 5.137170 3.338829 3.869772 3.872416 17 C 4.417058 4.948396 2.641801 3.870805 4.720791 18 O 4.221814 4.508809 2.798294 4.710168 5.491130 19 C 3.619874 4.398781 3.478588 5.137930 5.280508 20 H 3.522883 5.214430 4.621727 5.260204 4.344399 21 H 4.493044 5.781524 3.891519 3.716712 3.475494 22 O 3.913893 4.483271 4.207854 6.091476 6.178657 23 O 5.276567 5.490145 2.774005 3.846138 5.218580 11 12 13 14 15 11 H 0.000000 12 H 2.497322 0.000000 13 H 4.127430 2.511667 0.000000 14 H 4.760169 4.194657 2.888454 0.000000 15 C 3.872409 3.869861 3.338840 5.137200 0.000000 16 C 4.279978 4.663612 3.766429 4.831353 1.349072 17 C 5.280592 5.137909 3.478402 4.398802 2.303861 18 O 5.491095 4.710057 2.798128 4.508925 2.356377 19 C 4.720685 3.870737 2.641785 4.948512 1.496825 20 H 3.475449 3.716882 3.891606 5.781543 1.090379 21 H 4.344627 5.260361 4.621643 5.214341 2.216306 22 O 5.218378 3.845994 2.774065 5.490315 2.508653 23 O 6.178783 6.091433 4.207612 4.483268 3.505563 16 17 18 19 20 16 C 0.000000 17 C 1.496825 0.000000 18 O 2.356376 1.410004 0.000000 19 C 2.303861 2.273630 1.410004 0.000000 20 H 2.216306 3.379248 3.383420 2.268191 0.000000 21 H 1.090379 2.268191 3.383420 3.379248 2.759740 22 O 3.505563 3.403808 2.240161 1.217082 2.929537 23 O 2.508653 1.217082 2.240161 3.403808 4.565874 21 22 23 21 H 0.000000 22 O 4.565874 0.000000 23 O 2.929537 4.444268 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1070362 0.6871915 0.5766539 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4665356968 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.922846716309E-01 A.U. after 11 cycles Convg = 0.6199D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=4.94D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.56D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.69D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.88D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.97D-07 Max=9.08D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.03D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.91 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 -0.000326666 0.000002302 0.000146346 2 6 -0.000326698 -0.000002326 0.000146381 3 6 -0.000610478 0.000004023 0.000319419 4 6 -0.000828208 -0.000001682 0.000449593 5 6 -0.000828221 0.000001587 0.000449597 6 6 -0.000610484 -0.000004088 0.000319410 7 1 -0.000005149 -0.000000641 0.000019308 8 1 -0.000030711 0.000001366 -0.000010920 9 1 -0.000051972 0.000000327 0.000027498 10 1 -0.000084020 0.000000813 0.000049079 11 1 -0.000084022 -0.000000823 0.000049081 12 1 -0.000051973 -0.000000333 0.000027497 13 1 -0.000030710 -0.000001370 -0.000010930 14 1 -0.000005160 0.000000642 0.000019312 15 6 0.001374915 0.000012482 -0.000789920 16 6 0.001374902 -0.000012335 -0.000789916 17 6 0.000407880 0.000007881 -0.000215495 18 8 -0.000239410 -0.000000012 0.000174212 19 6 0.000407910 -0.000007845 -0.000215503 20 1 0.000175471 -0.000013438 -0.000079575 21 1 0.000175466 0.000013457 -0.000079575 22 8 0.000098716 -0.000024046 -0.000002464 23 8 0.000098621 0.000024059 -0.000002436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374915 RMS 0.000354032 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: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.61248 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255966 0.760758 1.585885 2 6 0 -1.255967 -0.761031 1.585809 3 6 0 -1.944192 -1.408994 0.444353 4 6 0 -2.528150 -0.724101 -0.551704 5 6 0 -2.528180 0.724043 -0.551614 6 6 0 -1.944240 1.408835 0.444523 7 1 0 -1.730931 1.129704 2.536616 8 1 0 -0.188789 -1.126190 1.600917 9 1 0 -1.949257 -2.510435 0.463690 10 1 0 -3.035084 -1.231223 -1.385923 11 1 0 -3.035144 1.231249 -1.385763 12 1 0 -1.949349 2.510274 0.463996 13 1 0 -0.188786 1.125916 1.600978 14 1 0 -1.730977 -1.130072 2.536481 15 6 0 0.824730 0.674539 -1.563731 16 6 0 0.824804 -0.674507 -1.563716 17 6 0 1.588943 -1.136735 -0.362462 18 8 0 2.040033 0.000104 0.339101 19 6 0 1.588818 1.136877 -0.362488 20 1 0 0.369789 1.379902 -2.259738 21 1 0 0.369941 -1.379937 -2.259707 22 8 0 1.878398 2.222204 0.105988 23 8 0 1.878640 -2.222020 0.106039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521789 0.000000 3 C 2.546482 1.482036 0.000000 4 C 2.896989 2.487725 1.342466 0.000000 5 C 2.487725 2.896989 2.425456 1.448143 0.000000 6 C 1.482036 2.546482 2.817829 2.425456 1.342466 7 H 1.124991 2.168987 3.296670 3.689156 3.215172 8 H 2.167871 1.128025 2.121099 3.204382 3.678247 9 H 3.527135 2.190940 1.101623 2.134744 3.439163 10 H 3.995608 3.495358 2.138119 1.100034 2.185426 11 H 3.495358 3.995609 3.392695 2.185426 1.100034 12 H 2.190940 3.527135 3.919321 3.439163 2.134744 13 H 1.128025 2.167873 3.293175 3.678210 3.204359 14 H 2.168988 1.124991 2.121382 3.215150 3.689120 15 C 3.775819 4.038535 4.005052 3.771232 3.502690 16 C 4.038511 3.775791 3.498450 3.502703 3.771312 17 C 3.935739 3.468490 3.634297 4.142044 4.522054 18 O 3.605090 3.605166 4.227373 4.710234 4.710205 19 C 3.468490 3.935825 4.428839 4.521998 4.141965 20 H 4.220810 4.692005 4.521566 3.967652 3.427253 21 H 4.691985 4.220736 3.559213 3.427291 3.967798 22 O 3.761669 4.573161 5.283208 5.341435 4.700516 23 O 4.573036 3.761644 3.922947 4.700658 5.341521 6 7 8 9 10 6 C 0.000000 7 H 2.121384 0.000000 8 H 3.293207 2.888389 0.000000 9 H 3.919321 4.194676 2.511707 0.000000 10 H 3.392695 4.760368 4.127183 2.497292 0.000000 11 H 2.138119 4.134772 4.751790 4.312751 2.462472 12 H 1.101623 2.499887 4.197146 5.020710 4.312752 13 H 2.121096 1.803786 2.252106 4.197110 4.751746 14 H 3.296638 2.259776 1.803786 2.499903 4.134752 15 C 3.498495 4.852981 3.779529 4.685029 4.308330 16 C 4.005115 5.157488 3.353548 3.895693 3.903879 17 C 4.428830 4.956103 2.648640 3.884384 4.736879 18 O 4.227301 4.508352 2.797921 4.715164 5.499880 19 C 3.634244 4.407447 3.483722 5.148149 5.294883 20 H 3.559297 5.242198 4.636503 5.284862 4.378891 21 H 4.521675 5.806606 3.909090 3.751480 3.518495 22 O 3.922847 4.486509 4.209491 6.097276 6.188235 23 O 5.283189 5.492791 2.776646 3.855372 5.229943 11 12 13 14 15 11 H 0.000000 12 H 2.497292 0.000000 13 H 4.127162 2.511724 0.000000 14 H 4.760324 4.194640 2.888425 0.000000 15 C 3.903873 3.895782 3.353557 5.157519 0.000000 16 C 4.308453 4.685122 3.779442 4.852955 1.349046 17 C 5.294967 5.148127 3.483534 4.407469 2.303862 18 O 5.499845 4.715053 2.797754 4.508470 2.356394 19 C 4.736774 3.884317 2.648622 4.956221 1.496855 20 H 3.518452 3.751649 3.909175 5.806627 1.090382 21 H 4.379118 5.285017 4.636417 5.242110 2.216322 22 O 5.229742 3.855230 2.776705 5.492963 2.508674 23 O 6.188361 6.097232 4.209248 4.486506 3.505554 16 17 18 19 20 16 C 0.000000 17 C 1.496855 0.000000 18 O 2.356394 1.409991 0.000000 19 C 2.303862 2.273612 1.409991 0.000000 20 H 2.216322 3.379268 3.383418 2.268182 0.000000 21 H 1.090382 2.268182 3.383418 3.379268 2.759839 22 O 3.505554 3.403778 2.240133 1.217070 2.929510 23 O 2.508674 1.217070 2.240133 3.403778 4.565892 21 22 23 21 H 0.000000 22 O 4.565892 0.000000 23 O 2.929510 4.444224 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1057038 0.6828232 0.5739405 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.0293702584 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.925169063099E-01 A.U. after 11 cycles Convg = 0.5980D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.13D-03 Max=4.98D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.52D-04 Max=8.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.85D-06 Max=5.16D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.90D-07 Max=9.16D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.02D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.30D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287927 0.000002527 0.000123684 2 6 -0.000287960 -0.000002546 0.000123718 3 6 -0.000568817 0.000004607 0.000295905 4 6 -0.000791751 -0.000002241 0.000431056 5 6 -0.000791770 0.000002150 0.000431063 6 6 -0.000568823 -0.000004668 0.000295897 7 1 -0.000002068 -0.000000741 0.000016901 8 1 -0.000027809 0.000001347 -0.000012427 9 1 -0.000048072 0.000000348 0.000025335 10 1 -0.000080936 0.000000908 0.000047967 11 1 -0.000080940 -0.000000919 0.000047969 12 1 -0.000048075 -0.000000353 0.000025335 13 1 -0.000027808 -0.000001351 -0.000012439 14 1 -0.000002079 0.000000743 0.000016905 15 6 0.001309020 0.000012464 -0.000736088 16 6 0.001309005 -0.000012324 -0.000736083 17 6 0.000379164 0.000007743 -0.000201070 18 8 -0.000249236 -0.000000015 0.000161461 19 6 0.000379196 -0.000007706 -0.000201081 20 1 0.000167622 -0.000013535 -0.000072647 21 1 0.000167618 0.000013552 -0.000072647 22 8 0.000076269 -0.000024545 0.000000627 23 8 0.000076177 0.000024555 0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309020 RMS 0.000334443 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: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.87782 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259780 0.760756 1.587503 2 6 0 -1.259781 -0.761029 1.587428 3 6 0 -1.951965 -1.408982 0.448387 4 6 0 -2.539118 -0.724093 -0.545769 5 6 0 -2.539148 0.724034 -0.545678 6 6 0 -1.952012 1.408823 0.448556 7 1 0 -1.731351 1.129715 2.539915 8 1 0 -0.192520 -1.126107 1.598707 9 1 0 -1.957062 -2.510412 0.467781 10 1 0 -3.048726 -1.231207 -1.378356 11 1 0 -3.048787 1.231231 -1.378195 12 1 0 -1.957153 2.510251 0.468088 13 1 0 -0.192518 1.125832 1.598766 14 1 0 -1.731399 -1.130082 2.539781 15 6 0 0.842518 0.674528 -1.574217 16 6 0 0.842592 -0.674495 -1.574201 17 6 0 1.594222 -1.136727 -0.365048 18 8 0 2.037717 0.000104 0.341330 19 6 0 1.594098 1.136870 -0.365074 20 1 0 0.395190 1.379948 -2.275089 21 1 0 0.395341 -1.379980 -2.275058 22 8 0 1.879184 2.222183 0.106151 23 8 0 1.879425 -2.221999 0.106202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521784 0.000000 3 C 2.546462 1.482018 0.000000 4 C 2.896952 2.487689 1.342448 0.000000 5 C 2.487689 2.896952 2.425429 1.448127 0.000000 6 C 1.482018 2.546462 2.817805 2.425429 1.342448 7 H 1.124988 2.168990 3.296687 3.689246 3.215276 8 H 2.167814 1.128032 2.121061 3.204202 3.678052 9 H 3.527112 2.190925 1.101613 2.134715 3.439123 10 H 3.995568 3.495320 2.138101 1.100030 2.185403 11 H 3.495320 3.995568 3.392660 2.185403 1.100030 12 H 2.190926 3.527112 3.919286 3.439123 2.134715 13 H 1.128032 2.167816 3.293070 3.678014 3.204178 14 H 2.168992 1.124988 2.121406 3.215253 3.689209 15 C 3.797837 4.059124 4.030022 3.801225 3.534970 16 C 4.059100 3.797811 3.527022 3.534982 3.801304 17 C 3.944391 3.478311 3.648457 4.157814 4.536497 18 O 3.606248 3.606325 4.232557 4.717926 4.717897 19 C 3.478310 3.944479 4.440455 4.536442 4.157736 20 H 4.247581 4.716116 4.550229 4.003460 3.468634 21 H 4.716095 4.247508 3.595530 3.468670 4.003605 22 O 3.766069 4.576772 5.289630 5.350415 4.710732 23 O 4.576646 3.766044 3.931620 4.710872 5.350500 6 7 8 9 10 6 C 0.000000 7 H 2.121409 0.000000 8 H 3.293103 2.888357 0.000000 9 H 3.919286 4.194665 2.511753 0.000000 10 H 3.392660 4.760491 4.126967 2.497262 0.000000 11 H 2.138101 4.134917 4.751552 4.312701 2.462438 12 H 1.101613 2.499867 4.197062 5.020663 4.312701 13 H 2.121058 1.803825 2.251939 4.197025 4.751507 14 H 3.296654 2.259797 1.803825 2.499884 4.134897 15 C 3.527067 4.874226 3.792234 4.706512 4.337277 16 C 4.030084 5.177481 3.367901 3.921524 3.935815 17 C 4.440445 4.963366 2.654975 3.897721 4.753176 18 O 4.232485 4.507291 2.797017 4.719845 5.508661 19 C 3.648404 4.415611 3.488482 5.158202 5.309458 20 H 3.595613 5.269635 4.651022 5.309550 4.413934 21 H 4.550336 5.831410 3.926332 3.786138 3.561995 22 O 3.931522 4.489171 4.210788 6.102870 6.197900 23 O 5.289611 5.494966 2.778761 3.864267 5.241399 11 12 13 14 15 11 H 0.000000 12 H 2.497262 0.000000 13 H 4.126947 2.511770 0.000000 14 H 4.760446 4.194628 2.888393 0.000000 15 C 3.935810 3.921613 3.367907 5.177514 0.000000 16 C 4.337401 4.706605 3.792144 4.874201 1.349023 17 C 5.309541 5.158180 3.488292 4.415634 2.303865 18 O 5.508627 4.719735 2.796848 4.507409 2.356410 19 C 4.753073 3.897655 2.654955 4.963485 1.496882 20 H 3.561953 3.786307 3.926414 5.831432 1.090386 21 H 4.414159 5.309705 4.650934 5.269548 2.216337 22 O 5.241200 3.864126 2.778819 5.495139 2.508694 23 O 6.198025 6.102826 4.210543 4.489169 3.505546 16 17 18 19 20 16 C 0.000000 17 C 1.496882 0.000000 18 O 2.356410 1.409980 0.000000 19 C 2.303865 2.273597 1.409980 0.000000 20 H 2.216337 3.379288 3.383418 2.268176 0.000000 21 H 1.090386 2.268176 3.383417 3.379288 2.759927 22 O 3.505546 3.403750 2.240107 1.217059 2.929488 23 O 2.508694 1.217059 2.240107 3.403750 4.565909 21 22 23 21 H 0.000000 22 O 4.565909 0.000000 23 O 2.929488 4.444183 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1044447 0.6785489 0.5712608 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.6029207110 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.927361176412E-01 A.U. after 11 cycles Convg = 0.6500D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.58D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.87D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.12D-03 Max=5.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.81D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.84D-07 Max=9.22D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.01D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.44D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.38D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252308 0.000002768 0.000102955 2 6 -0.000252341 -0.000002783 0.000102991 3 6 -0.000529063 0.000005194 0.000273687 4 6 -0.000754133 -0.000002782 0.000412145 5 6 -0.000754153 0.000002695 0.000412152 6 6 -0.000529073 -0.000005251 0.000273682 7 1 0.000000710 -0.000000834 0.000014602 8 1 -0.000025195 0.000001349 -0.000013718 9 1 -0.000044442 0.000000375 0.000023336 10 1 -0.000077616 0.000001009 0.000046750 11 1 -0.000077620 -0.000001020 0.000046753 12 1 -0.000044446 -0.000000380 0.000023338 13 1 -0.000025195 -0.000001352 -0.000013730 14 1 0.000000698 0.000000836 0.000014607 15 6 0.001243262 0.000012452 -0.000683550 16 6 0.001243249 -0.000012320 -0.000683546 17 6 0.000351508 0.000007583 -0.000187303 18 8 -0.000256188 -0.000000014 0.000147976 19 6 0.000351539 -0.000007550 -0.000187314 20 1 0.000159820 -0.000013623 -0.000065916 21 1 0.000159815 0.000013639 -0.000065916 22 8 0.000055630 -0.000025069 0.000002996 23 8 0.000055539 0.000025076 0.000003022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243262 RMS 0.000315257 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: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.14316 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263313 0.760753 1.588927 2 6 0 -1.263315 -0.761026 1.588853 3 6 0 -1.959630 -1.408971 0.452349 4 6 0 -2.550197 -0.724086 -0.539762 5 6 0 -2.550228 0.724026 -0.539671 6 6 0 -1.959677 1.408811 0.452519 7 1 0 -1.731345 1.129723 2.543077 8 1 0 -0.195985 -1.126028 1.596156 9 1 0 -1.964718 -2.510391 0.471780 10 1 0 -3.062634 -1.231192 -1.370610 11 1 0 -3.062696 1.231214 -1.370449 12 1 0 -1.964810 2.510228 0.472087 13 1 0 -0.195982 1.125753 1.596214 14 1 0 -1.731395 -1.130090 2.542943 15 6 0 0.860415 0.674519 -1.584591 16 6 0 0.860489 -0.674484 -1.584575 17 6 0 1.599418 -1.136720 -0.367590 18 8 0 2.035198 0.000103 0.343565 19 6 0 1.599294 1.136863 -0.367616 20 1 0 0.420767 1.379989 -2.290262 21 1 0 0.420918 -1.380018 -2.290231 22 8 0 1.879798 2.222164 0.106353 23 8 0 1.880038 -2.221980 0.106404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521780 0.000000 3 C 2.546442 1.482001 0.000000 4 C 2.896919 2.487656 1.342431 0.000000 5 C 2.487656 2.896919 2.425404 1.448112 0.000000 6 C 1.482001 2.546442 2.817781 2.425404 1.342431 7 H 1.124987 2.168993 3.296699 3.689312 3.215354 8 H 2.167760 1.128039 2.121036 3.204063 3.677896 9 H 3.527091 2.190911 1.101604 2.134687 3.439085 10 H 3.995531 3.495286 2.138084 1.100026 2.185382 11 H 3.495286 3.995531 3.392628 2.185382 1.100026 12 H 2.190911 3.527091 3.919252 3.439085 2.134687 13 H 1.128039 2.167762 3.292978 3.677857 3.204039 14 H 2.168994 1.124987 2.121426 3.215330 3.689274 15 C 3.819538 4.079432 4.054961 3.831454 3.567463 16 C 4.079406 3.819512 3.555502 3.567474 3.831533 17 C 3.952668 3.487700 3.662409 4.173633 4.550994 18 O 3.606894 3.606972 4.237448 4.725523 4.725494 19 C 3.487698 3.952757 4.451915 4.550939 4.173556 20 H 4.274072 4.740001 4.578919 4.039556 3.510224 21 H 4.739979 4.274001 3.631748 3.510259 4.039699 22 O 3.769999 4.579999 5.295853 5.359358 4.720900 23 O 4.579872 3.769974 3.940014 4.721038 5.359442 6 7 8 9 10 6 C 0.000000 7 H 2.121429 0.000000 8 H 3.293011 2.888321 0.000000 9 H 3.919252 4.194659 2.511791 0.000000 10 H 3.392628 4.760588 4.126795 2.497233 0.000000 11 H 2.138084 4.135032 4.751355 4.312653 2.462407 12 H 1.101604 2.499860 4.196979 5.020619 4.312653 13 H 2.121033 1.803858 2.251781 4.196942 4.751308 14 H 3.296665 2.259812 1.803858 2.499877 4.135011 15 C 3.555548 4.895107 3.804616 4.727969 4.366674 16 C 4.055022 5.197141 3.381876 3.947270 3.968198 17 C 4.451905 4.970183 2.660805 3.910828 4.769665 18 O 4.237376 4.505634 2.795592 4.724229 5.517461 19 C 3.662356 4.423273 3.492865 5.168097 5.324215 20 H 3.631831 5.296734 4.665271 5.334274 4.449507 21 H 4.579026 5.855929 3.943233 3.820695 3.605966 22 O 3.939917 4.491259 4.211744 6.108266 6.207635 23 O 5.295833 5.496669 2.780350 3.872832 5.252927 11 12 13 14 15 11 H 0.000000 12 H 2.497233 0.000000 13 H 4.126774 2.511809 0.000000 14 H 4.760542 4.194621 2.888359 0.000000 15 C 3.968195 3.947359 3.381879 5.197175 0.000000 16 C 4.366797 4.728061 3.804524 4.895084 1.349004 17 C 5.324298 5.168076 3.492674 4.423297 2.303867 18 O 5.517427 4.724119 2.795421 4.505754 2.356424 19 C 4.769563 3.910763 2.660783 4.970304 1.496907 20 H 3.605927 3.820863 3.943313 5.855952 1.090390 21 H 4.449731 5.334427 4.665181 5.296649 2.216350 22 O 5.252730 3.872693 2.780408 5.496844 2.508712 23 O 6.207759 6.108222 4.211497 4.491258 3.505539 16 17 18 19 20 16 C 0.000000 17 C 1.496907 0.000000 18 O 2.356424 1.409969 0.000000 19 C 2.303867 2.273584 1.409969 0.000000 20 H 2.216351 3.379306 3.383418 2.268172 0.000000 21 H 1.090390 2.268172 3.383417 3.379306 2.760007 22 O 3.505539 3.403724 2.240083 1.217049 2.929470 23 O 2.508712 1.217049 2.240084 3.403725 4.565924 21 22 23 21 H 0.000000 22 O 4.565924 0.000000 23 O 2.929470 4.444145 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1032594 0.6743678 0.5686151 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.1871753320 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.929425968533E-01 A.U. after 11 cycles Convg = 0.6363D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=5.06D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=8.67D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.77D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.77D-07 Max=9.26D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.54D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219605 0.000003021 0.000084018 2 6 -0.000219638 -0.000003032 0.000084053 3 6 -0.000491125 0.000005792 0.000252668 4 6 -0.000715938 -0.000003313 0.000393123 5 6 -0.000715959 0.000003230 0.000393133 6 6 -0.000491139 -0.000005843 0.000252667 7 1 0.000003207 -0.000000928 0.000012407 8 1 -0.000022854 0.000001361 -0.000014808 9 1 -0.000041029 0.000000407 0.000021472 10 1 -0.000074112 0.000001116 0.000045456 11 1 -0.000074116 -0.000001127 0.000045459 12 1 -0.000041032 -0.000000411 0.000021472 13 1 -0.000022854 -0.000001364 -0.000014820 14 1 0.000003194 0.000000931 0.000012413 15 6 0.001178083 0.000012442 -0.000632584 16 6 0.001178069 -0.000012318 -0.000632577 17 6 0.000324945 0.000007393 -0.000174173 18 8 -0.000260663 -0.000000014 0.000134094 19 6 0.000324977 -0.000007362 -0.000174182 20 1 0.000152116 -0.000013711 -0.000059401 21 1 0.000152112 0.000013726 -0.000059402 22 8 0.000036725 -0.000025623 0.000004743 23 8 0.000036635 0.000025628 0.000004768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178083 RMS 0.000296558 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: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.40850 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266567 0.760751 1.590156 2 6 0 -1.266569 -0.761024 1.590082 3 6 0 -1.967188 -1.408960 0.456243 4 6 0 -2.561378 -0.724080 -0.533686 5 6 0 -2.561409 0.724018 -0.533595 6 6 0 -1.967236 1.408799 0.456413 7 1 0 -1.730911 1.129728 2.546102 8 1 0 -0.199187 -1.125953 1.593262 9 1 0 -1.972232 -2.510371 0.475693 10 1 0 -3.076792 -1.231179 -1.362688 11 1 0 -3.076855 1.231200 -1.362527 12 1 0 -1.972324 2.510207 0.476000 13 1 0 -0.199183 1.125678 1.593317 14 1 0 -1.730964 -1.130094 2.545968 15 6 0 0.878415 0.674512 -1.594847 16 6 0 0.878488 -0.674475 -1.594832 17 6 0 1.604529 -1.136714 -0.370087 18 8 0 2.032480 0.000103 0.345797 19 6 0 1.604406 1.136858 -0.370113 20 1 0 0.446522 1.380026 -2.305253 21 1 0 0.446673 -1.380053 -2.305222 22 8 0 1.880236 2.222147 0.106593 23 8 0 1.880475 -2.221962 0.106645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521775 0.000000 3 C 2.546423 1.481984 0.000000 4 C 2.896888 2.487626 1.342416 0.000000 5 C 2.487626 2.896888 2.425380 1.448098 0.000000 6 C 1.481984 2.546423 2.817758 2.425380 1.342416 7 H 1.124986 2.168993 3.296706 3.689359 3.215409 8 H 2.167709 1.128046 2.121021 3.203959 3.677771 9 H 3.527070 2.190898 1.101594 2.134660 3.439049 10 H 3.995496 3.495255 2.138069 1.100021 2.185363 11 H 3.495254 3.995496 3.392599 2.185363 1.100021 12 H 2.190898 3.527070 3.919220 3.439050 2.134660 13 H 1.128047 2.167710 3.292896 3.677731 3.203934 14 H 2.168995 1.124986 2.121442 3.215385 3.689319 15 C 3.840915 4.099451 4.079863 3.861903 3.600152 16 C 4.099424 3.840890 3.583887 3.600163 3.861981 17 C 3.960570 3.496656 3.676152 4.189488 4.565533 18 O 3.607038 3.607116 4.242051 4.733018 4.732990 19 C 3.496654 3.960659 4.463220 4.565479 4.189412 20 H 4.300278 4.763656 4.607635 4.075926 3.552009 21 H 4.763633 4.300208 3.667867 3.552043 4.076068 22 O 3.773460 4.582841 5.301873 5.368253 4.731008 23 O 4.582713 3.773435 3.948126 4.731145 5.368336 6 7 8 9 10 6 C 0.000000 7 H 2.121445 0.000000 8 H 3.292930 2.888284 0.000000 9 H 3.919220 4.194657 2.511824 0.000000 10 H 3.392599 4.760663 4.126660 2.497205 0.000000 11 H 2.138069 4.135123 4.751192 4.312609 2.462379 12 H 1.101594 2.499864 4.196898 5.020578 4.312609 13 H 2.121019 1.803887 2.251631 4.196860 4.751144 14 H 3.296672 2.259823 1.803887 2.499882 4.135101 15 C 3.583933 4.915614 3.816666 4.749400 4.396501 16 C 4.079924 5.216459 3.395461 3.972933 4.001006 17 C 4.463209 4.976552 2.666129 3.923709 4.786329 18 O 4.241979 4.503388 2.793655 4.728326 5.526268 19 C 3.676101 4.430429 3.496870 5.177837 5.339140 20 H 3.667950 5.323487 4.679240 5.359032 4.485595 21 H 4.607740 5.880154 3.959782 3.855153 3.650388 22 O 3.948031 4.492768 4.212358 6.113466 6.217425 23 O 5.301853 5.497899 2.781413 3.881072 5.264512 11 12 13 14 15 11 H 0.000000 12 H 2.497205 0.000000 13 H 4.126638 2.511842 0.000000 14 H 4.760616 4.194618 2.888322 0.000000 15 C 4.001004 3.973022 3.395462 5.216494 0.000000 16 C 4.396624 4.749492 3.816571 4.915593 1.348986 17 C 5.339223 5.177816 3.496676 4.430455 2.303870 18 O 5.526235 4.728216 2.793482 4.503510 2.356436 19 C 4.786229 3.923645 2.666105 4.976675 1.496930 20 H 3.650352 3.855321 3.959858 5.880178 1.090394 21 H 4.485817 5.359185 4.679147 5.323403 2.216364 22 O 5.264317 3.880935 2.781470 5.498076 2.508728 23 O 6.217549 6.113421 4.212109 4.492768 3.505533 16 17 18 19 20 16 C 0.000000 17 C 1.496930 0.000000 18 O 2.356436 1.409959 0.000000 19 C 2.303870 2.273572 1.409960 0.000000 20 H 2.216364 3.379324 3.383418 2.268169 0.000000 21 H 1.090394 2.268169 3.383418 3.379324 2.760079 22 O 3.505533 3.403702 2.240061 1.217038 2.929454 23 O 2.508728 1.217039 2.240061 3.403702 4.565938 21 22 23 21 H 0.000000 22 O 4.565938 0.000000 23 O 2.929454 4.444109 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1021488 0.6702792 0.5660037 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.7821696577 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.931366929865E-01 A.U. after 11 cycles Convg = 0.7872D-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=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.90D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=5.10D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=8.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.70D-07 Max=9.29D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.13D-07 Max=9.95D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.36D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.03 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 -0.000189620 0.000003291 0.000066736 2 6 -0.000189656 -0.000003298 0.000066773 3 6 -0.000454991 0.000006403 0.000232795 4 6 -0.000677624 -0.000003840 0.000374204 5 6 -0.000677646 0.000003761 0.000374214 6 6 -0.000455011 -0.000006451 0.000232798 7 1 0.000005439 -0.000001021 0.000010306 8 1 -0.000020766 0.000001388 -0.000015708 9 1 -0.000037826 0.000000444 0.000019735 10 1 -0.000070500 0.000001231 0.000044126 11 1 -0.000070505 -0.000001241 0.000044130 12 1 -0.000037830 -0.000000448 0.000019736 13 1 -0.000020767 -0.000001391 -0.000015720 14 1 0.000005426 0.000001024 0.000010312 15 6 0.001113935 0.000012452 -0.000583438 16 6 0.001113920 -0.000012335 -0.000583432 17 6 0.000299527 0.000007185 -0.000161698 18 8 -0.000263043 -0.000000013 0.000120113 19 6 0.000299557 -0.000007160 -0.000161706 20 1 0.000144560 -0.000013806 -0.000053123 21 1 0.000144555 0.000013820 -0.000053123 22 8 0.000019477 -0.000026199 0.000005972 23 8 0.000019388 0.000026204 0.000005997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113935 RMS 0.000278433 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: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.67384 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269542 0.760749 1.591188 2 6 0 -1.269545 -0.761022 1.591115 3 6 0 -1.974639 -1.408949 0.460069 4 6 0 -2.572650 -0.724074 -0.527540 5 6 0 -2.572681 0.724011 -0.527449 6 6 0 -1.974688 1.408787 0.460239 7 1 0 -1.730048 1.129732 2.548986 8 1 0 -0.202127 -1.125881 1.590018 9 1 0 -1.979609 -2.510351 0.479524 10 1 0 -3.091186 -1.231168 -1.354592 11 1 0 -3.091250 1.231186 -1.354430 12 1 0 -1.979703 2.510187 0.479831 13 1 0 -0.202122 1.125605 1.590071 14 1 0 -1.730103 -1.130097 2.548853 15 6 0 0.896515 0.674505 -1.604980 16 6 0 0.896588 -0.674466 -1.604965 17 6 0 1.609552 -1.136709 -0.372538 18 8 0 2.029567 0.000103 0.348022 19 6 0 1.609429 1.136854 -0.372564 20 1 0 0.472455 1.380060 -2.320056 21 1 0 0.472604 -1.380084 -2.320024 22 8 0 1.880493 2.222131 0.106869 23 8 0 1.880732 -2.221946 0.106921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521771 0.000000 3 C 2.546406 1.481969 0.000000 4 C 2.896860 2.487599 1.342402 0.000000 5 C 2.487599 2.896861 2.425358 1.448084 0.000000 6 C 1.481969 2.546406 2.817737 2.425358 1.342402 7 H 1.124985 2.168993 3.296710 3.689388 3.215446 8 H 2.167660 1.128054 2.121017 3.203885 3.677675 9 H 3.527051 2.190885 1.101585 2.134634 3.439016 10 H 3.995465 3.495225 2.138055 1.100017 2.185345 11 H 3.495225 3.995465 3.392572 2.185345 1.100017 12 H 2.190885 3.527051 3.919189 3.439016 2.134635 13 H 1.128054 2.167661 3.292823 3.677634 3.203860 14 H 2.168994 1.124985 2.121455 3.215421 3.689348 15 C 3.861960 4.119172 4.104721 3.892557 3.633021 16 C 4.119145 3.861936 3.612170 3.633030 3.892634 17 C 3.968091 3.505178 3.689685 4.205366 4.580103 18 O 3.606683 3.606761 4.246368 4.740404 4.740377 19 C 3.505175 3.968181 4.474364 4.580049 4.205291 20 H 4.326191 4.787072 4.636371 4.112560 3.593980 21 H 4.787047 4.326122 3.703884 3.594012 4.112700 22 O 3.776448 4.585295 5.307687 5.377088 4.741043 23 O 4.585165 3.776423 3.955953 4.741178 5.377171 6 7 8 9 10 6 C 0.000000 7 H 2.121458 0.000000 8 H 3.292859 2.888244 0.000000 9 H 3.919189 4.194658 2.511852 0.000000 10 H 3.392572 4.760721 4.126557 2.497178 0.000000 11 H 2.138055 4.135193 4.751060 4.312567 2.462354 12 H 1.101585 2.499877 4.196818 5.020539 4.312568 13 H 2.121014 1.803911 2.251486 4.196779 4.751011 14 H 3.296675 2.259829 1.803911 2.499895 4.135171 15 C 3.612216 4.935737 3.828370 4.770802 4.426741 16 C 4.104782 5.235423 3.408645 3.998509 4.034221 17 C 4.474354 4.982468 2.670940 3.936366 4.803154 18 O 4.246297 4.500556 2.791209 4.732141 5.535072 19 C 3.689635 4.437073 3.500490 5.187423 5.354221 20 H 3.703967 5.349884 4.692918 5.383825 4.522186 21 H 4.636475 5.904076 3.975967 3.889515 3.695245 22 O 3.955859 4.493694 4.212626 6.118468 6.227257 23 O 5.307666 5.498651 2.781948 3.888989 5.276137 11 12 13 14 15 11 H 0.000000 12 H 2.497178 0.000000 13 H 4.126535 2.511870 0.000000 14 H 4.760672 4.194618 2.888284 0.000000 15 C 4.034220 3.998599 3.408643 5.235460 0.000000 16 C 4.426864 4.770895 3.828273 4.935717 1.348971 17 C 5.354304 5.187401 3.500294 4.437101 2.303873 18 O 5.535040 4.732033 2.791035 4.500681 2.356447 19 C 4.803055 3.936304 2.670914 4.982592 1.496951 20 H 3.695211 3.889683 3.976040 5.904102 1.090398 21 H 4.522406 5.383977 4.692822 5.349802 2.216376 22 O 5.275945 3.888855 2.782004 5.498830 2.508742 23 O 6.227381 6.118423 4.212376 4.493695 3.505527 16 17 18 19 20 16 C 0.000000 17 C 1.496951 0.000000 18 O 2.356447 1.409951 0.000000 19 C 2.303873 2.273563 1.409951 0.000000 20 H 2.216376 3.379341 3.383418 2.268168 0.000000 21 H 1.090398 2.268168 3.383418 3.379341 2.760144 22 O 3.505527 3.403681 2.240041 1.217029 2.929440 23 O 2.508742 1.217029 2.240041 3.403682 4.565952 21 22 23 21 H 0.000000 22 O 4.565952 0.000000 23 O 2.929440 4.444077 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1011139 0.6662831 0.5634276 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3879859352 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.933188138615E-01 A.U. after 11 cycles Convg = 0.7828D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.77D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=5.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.34D-04 Max=8.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.63D-07 Max=9.32D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=9.85D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.67D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162198 0.000003573 0.000051003 2 6 -0.000162232 -0.000003575 0.000051039 3 6 -0.000420673 0.000007038 0.000214048 4 6 -0.000639622 -0.000004365 0.000355586 5 6 -0.000639647 0.000004290 0.000355597 6 6 -0.000420693 -0.000007082 0.000214052 7 1 0.000007425 -0.000001114 0.000008294 8 1 -0.000018919 0.000001424 -0.000016434 9 1 -0.000034815 0.000000484 0.000018111 10 1 -0.000066829 0.000001350 0.000042786 11 1 -0.000066833 -0.000001360 0.000042790 12 1 -0.000034819 -0.000000488 0.000018113 13 1 -0.000018921 -0.000001427 -0.000016446 14 1 0.000007411 0.000001117 0.000008300 15 6 0.001051251 0.000012478 -0.000536341 16 6 0.001051237 -0.000012367 -0.000536335 17 6 0.000275300 0.000006960 -0.000149887 18 8 -0.000263675 -0.000000014 0.000106268 19 6 0.000275332 -0.000006937 -0.000149896 20 1 0.000137197 -0.000013912 -0.000047099 21 1 0.000137193 0.000013926 -0.000047100 22 8 0.000003810 -0.000026802 0.000006765 23 8 0.000003723 0.000026805 0.000006789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051251 RMS 0.000260970 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: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.93918 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272237 0.760747 1.592022 2 6 0 -1.272241 -0.761020 1.591950 3 6 0 -1.981982 -1.408939 0.463829 4 6 0 -2.584004 -0.724068 -0.521327 5 6 0 -2.584036 0.724004 -0.521235 6 6 0 -1.982031 1.408777 0.463998 7 1 0 -1.728752 1.129733 2.551728 8 1 0 -0.204805 -1.125811 1.586421 9 1 0 -1.986852 -2.510333 0.483275 10 1 0 -3.105804 -1.231157 -1.346320 11 1 0 -3.105869 1.231174 -1.346158 12 1 0 -1.986946 2.510168 0.483582 13 1 0 -0.204800 1.125535 1.586471 14 1 0 -1.728809 -1.130098 2.551595 15 6 0 0.914709 0.674499 -1.614984 16 6 0 0.914782 -0.674459 -1.614968 17 6 0 1.614484 -1.136705 -0.374942 18 8 0 2.026459 0.000103 0.350235 19 6 0 1.614362 1.136850 -0.374969 20 1 0 0.498564 1.380092 -2.334665 21 1 0 0.498714 -1.380113 -2.334634 22 8 0 1.880567 2.222116 0.107181 23 8 0 1.880804 -2.221932 0.107233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521767 0.000000 3 C 2.546389 1.481954 0.000000 4 C 2.896835 2.487574 1.342389 0.000000 5 C 2.487574 2.896835 2.425338 1.448072 0.000000 6 C 1.481954 2.546389 2.817716 2.425338 1.342389 7 H 1.124985 2.168992 3.296711 3.689404 3.215467 8 H 2.167613 1.128062 2.121022 3.203839 3.677604 9 H 3.527033 2.190873 1.101577 2.134610 3.438983 10 H 3.995436 3.495199 2.138042 1.100013 2.185329 11 H 3.495199 3.995436 3.392546 2.185329 1.100013 12 H 2.190873 3.527033 3.919160 3.438983 2.134610 13 H 1.128062 2.167615 3.292759 3.677561 3.203813 14 H 2.168993 1.124985 2.121466 3.215441 3.689362 15 C 3.882662 4.138585 4.129527 3.923400 3.666054 16 C 4.138557 3.882639 3.640343 3.666062 3.923477 17 C 3.975227 3.513258 3.703000 4.221255 4.594693 18 O 3.605831 3.605910 4.250400 4.747675 4.747648 19 C 3.513255 3.975319 4.485344 4.594639 4.221182 20 H 4.351804 4.810241 4.665123 4.149447 3.636125 21 H 4.810215 4.351737 3.739796 3.636155 4.149586 22 O 3.778958 4.587356 5.313289 5.385853 4.750992 23 O 4.587225 3.778933 3.963487 4.751125 5.385935 6 7 8 9 10 6 C 0.000000 7 H 2.121469 0.000000 8 H 3.292795 2.888203 0.000000 9 H 3.919160 4.194663 2.511876 0.000000 10 H 3.392547 4.760762 4.126483 2.497152 0.000000 11 H 2.138042 4.135246 4.750955 4.312529 2.462331 12 H 1.101577 2.499898 4.196740 5.020502 4.312529 13 H 2.121019 1.803931 2.251347 4.196700 4.750904 14 H 3.296675 2.259832 1.803932 2.499916 4.135223 15 C 3.640389 4.955462 3.839716 4.792171 4.457380 16 C 4.129587 5.254020 3.421415 4.023995 4.067825 17 C 4.485333 4.987922 2.675233 3.948798 4.820126 18 O 4.250329 4.497138 2.788257 4.735679 5.543864 19 C 3.702951 4.443199 3.503720 5.196852 5.369446 20 H 3.739879 5.375914 4.706293 5.408649 4.559268 21 H 4.665226 5.927685 3.991776 3.923779 3.740521 22 O 3.963395 4.494028 4.212546 6.123271 6.237119 23 O 5.313268 5.498918 2.781949 3.896581 5.287789 11 12 13 14 15 11 H 0.000000 12 H 2.497152 0.000000 13 H 4.126461 2.511895 0.000000 14 H 4.760712 4.194622 2.888244 0.000000 15 C 4.067825 4.024086 3.421410 5.254059 0.000000 16 C 4.457502 4.792263 3.839616 4.955444 1.348958 17 C 5.369529 5.196831 3.503522 4.443227 2.303877 18 O 5.543833 4.735571 2.788081 4.497264 2.356456 19 C 4.820030 3.948738 2.675205 4.988048 1.496970 20 H 3.740490 3.923947 3.991845 5.927713 1.090403 21 H 4.559487 5.408801 4.706194 5.375834 2.216388 22 O 5.287599 3.896448 2.782003 5.499099 2.508755 23 O 6.237242 6.123226 4.212294 4.494030 3.505522 16 17 18 19 20 16 C 0.000000 17 C 1.496970 0.000000 18 O 2.356456 1.409943 0.000000 19 C 2.303877 2.273555 1.409943 0.000000 20 H 2.216388 3.379357 3.383419 2.268166 0.000000 21 H 1.090403 2.268166 3.383419 3.379357 2.760204 22 O 3.505522 3.403663 2.240023 1.217019 2.929428 23 O 2.508755 1.217020 2.240023 3.403663 4.565964 21 22 23 21 H 0.000000 22 O 4.565964 0.000000 23 O 2.929428 4.444048 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1001557 0.6623799 0.5608874 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.0047474501 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.934894221311E-01 A.U. after 11 cycles Convg = 0.7486D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.83D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=8.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.65D-06 Max=5.17D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-07 Max=9.35D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137209 0.000003867 0.000036725 2 6 -0.000137240 -0.000003866 0.000036760 3 6 -0.000388190 0.000007697 0.000196403 4 6 -0.000602293 -0.000004896 0.000337440 5 6 -0.000602320 0.000004824 0.000337453 6 6 -0.000388212 -0.000007738 0.000196409 7 1 0.000009183 -0.000001210 0.000006369 8 1 -0.000017301 0.000001467 -0.000017001 9 1 -0.000031987 0.000000528 0.000016595 10 1 -0.000063143 0.000001477 0.000041461 11 1 -0.000063147 -0.000001487 0.000041465 12 1 -0.000031992 -0.000000532 0.000016597 13 1 -0.000017303 -0.000001470 -0.000017013 14 1 0.000009170 0.000001213 0.000006375 15 6 0.000990432 0.000012525 -0.000491483 16 6 0.000990416 -0.000012421 -0.000491475 17 6 0.000252318 0.000006715 -0.000138758 18 8 -0.000262878 -0.000000014 0.000092749 19 6 0.000252349 -0.000006694 -0.000138769 20 1 0.000130067 -0.000014033 -0.000041344 21 1 0.000130063 0.000014046 -0.000041344 22 8 -0.000010350 -0.000027437 0.000007183 23 8 -0.000010435 0.000027438 0.000007203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990432 RMS 0.000244246 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: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.20453 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274651 0.760745 1.592655 2 6 0 -1.274655 -0.761019 1.592583 3 6 0 -1.989213 -1.408929 0.467521 4 6 0 -2.595432 -0.724063 -0.515044 5 6 0 -2.595465 0.723997 -0.514953 6 6 0 -1.989262 1.408766 0.467690 7 1 0 -1.727017 1.129734 2.554322 8 1 0 -0.207221 -1.125744 1.582464 9 1 0 -1.993959 -2.510316 0.486947 10 1 0 -3.120638 -1.231148 -1.337873 11 1 0 -3.120704 1.231163 -1.337710 12 1 0 -1.994055 2.510151 0.487255 13 1 0 -0.207215 1.125468 1.582512 14 1 0 -1.727077 -1.130097 2.554190 15 6 0 0.932994 0.674494 -1.624853 16 6 0 0.933066 -0.674452 -1.624837 17 6 0 1.619320 -1.136702 -0.377300 18 8 0 2.023159 0.000103 0.352432 19 6 0 1.619199 1.136847 -0.377327 20 1 0 0.524852 1.380121 -2.349077 21 1 0 0.525001 -1.380139 -2.349045 22 8 0 1.880451 2.222103 0.107526 23 8 0 1.880686 -2.221918 0.107579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521764 0.000000 3 C 2.546373 1.481940 0.000000 4 C 2.896811 2.487551 1.342378 0.000000 5 C 2.487551 2.896812 2.425319 1.448061 0.000000 6 C 1.481940 2.546373 2.817696 2.425319 1.342378 7 H 1.124985 2.168990 3.296710 3.689406 3.215474 8 H 2.167568 1.128070 2.121035 3.203817 3.677555 9 H 3.527015 2.190861 1.101568 2.134586 3.438953 10 H 3.995409 3.495174 2.138030 1.100010 2.185314 11 H 3.495174 3.995410 3.392523 2.185314 1.100010 12 H 2.190861 3.527015 3.919133 3.438953 2.134586 13 H 1.128071 2.167570 3.292703 3.677511 3.203790 14 H 2.168991 1.124985 2.121473 3.215447 3.689363 15 C 3.903010 4.157680 4.154272 3.954419 3.699236 16 C 4.157650 3.902988 3.668397 3.699244 3.954495 17 C 3.981971 3.520890 3.716092 4.237143 4.609291 18 O 3.604480 3.604561 4.254145 4.754821 4.754794 19 C 3.520887 3.982063 4.496152 4.609238 4.237071 20 H 4.377109 4.833155 4.693884 4.186579 3.678435 21 H 4.833128 4.377042 3.775598 3.678464 4.186715 22 O 3.780983 4.589019 5.318673 5.394536 4.760842 23 O 4.588887 3.780958 3.970721 4.760974 5.394617 6 7 8 9 10 6 C 0.000000 7 H 2.121476 0.000000 8 H 3.292740 2.888160 0.000000 9 H 3.919133 4.194671 2.511898 0.000000 10 H 3.392523 4.760790 4.126436 2.497127 0.000000 11 H 2.138030 4.135282 4.750875 4.312492 2.462311 12 H 1.101568 2.499925 4.196665 5.020467 4.312493 13 H 2.121032 1.803948 2.251212 4.196623 4.750822 14 H 3.296672 2.259831 1.803949 2.499944 4.135259 15 C 3.668443 4.974776 3.850692 4.813499 4.488403 16 C 4.154332 5.272238 3.433759 4.049384 4.101801 17 C 4.496141 4.992905 2.679001 3.961001 4.837233 18 O 4.254074 4.493128 2.784799 4.738939 5.552635 19 C 3.716044 4.448795 3.506553 5.206120 5.384803 20 H 3.775681 5.401567 4.719354 5.433502 4.596831 21 H 4.693986 5.950970 4.007197 3.957942 3.786204 22 O 3.970631 4.493762 4.212113 6.127871 6.246999 23 O 5.318652 5.498695 2.781410 3.903841 5.299453 11 12 13 14 15 11 H 0.000000 12 H 2.497127 0.000000 13 H 4.126412 2.511918 0.000000 14 H 4.760738 4.194628 2.888202 0.000000 15 C 4.101804 4.049475 3.433750 5.272279 0.000000 16 C 4.488525 4.813592 3.850589 4.974760 1.348946 17 C 5.384886 5.206099 3.506352 4.448825 2.303880 18 O 5.552604 4.738832 2.784621 4.493257 2.356463 19 C 4.837138 3.960943 2.678971 4.993034 1.496987 20 H 3.786176 3.958110 4.007263 5.951000 1.090408 21 H 4.597048 5.433654 4.719252 5.401488 2.216400 22 O 5.299265 3.903711 2.781463 5.498878 2.508765 23 O 6.247122 6.127826 4.211858 4.493766 3.505517 16 17 18 19 20 16 C 0.000000 17 C 1.496987 0.000000 18 O 2.356463 1.409936 0.000000 19 C 2.303880 2.273549 1.409936 0.000000 20 H 2.216400 3.379373 3.383419 2.268165 0.000000 21 H 1.090408 2.268165 3.383419 3.379373 2.760260 22 O 3.505517 3.403647 2.240006 1.217011 2.929416 23 O 2.508765 1.217011 2.240006 3.403647 4.565975 21 22 23 21 H 0.000000 22 O 4.565975 0.000000 23 O 2.929416 4.444021 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0992755 0.6585700 0.5583845 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.6326082912 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.936490276808E-01 A.U. after 11 cycles Convg = 0.8867D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.06D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.26D-04 Max=8.93D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.49D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.68D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114535 0.000004175 0.000023823 2 6 -0.000114567 -0.000004170 0.000023858 3 6 -0.000357563 0.000008383 0.000179854 4 6 -0.000565923 -0.000005423 0.000319901 5 6 -0.000565950 0.000005355 0.000319914 6 6 -0.000357588 -0.000008421 0.000179862 7 1 0.000010728 -0.000001307 0.000004528 8 1 -0.000015899 0.000001519 -0.000017419 9 1 -0.000029343 0.000000576 0.000015186 10 1 -0.000059482 0.000001611 0.000040173 11 1 -0.000059486 -0.000001620 0.000040177 12 1 -0.000029348 -0.000000579 0.000015188 13 1 -0.000015902 -0.000001522 -0.000017431 14 1 0.000010714 0.000001311 0.000004535 15 6 0.000931816 0.000012593 -0.000448998 16 6 0.000931801 -0.000012495 -0.000448991 17 6 0.000230628 0.000006452 -0.000128339 18 8 -0.000260927 -0.000000014 0.000079685 19 6 0.000230659 -0.000006434 -0.000128348 20 1 0.000123200 -0.000014170 -0.000035866 21 1 0.000123195 0.000014182 -0.000035867 22 8 -0.000023070 -0.000028099 0.000007276 23 8 -0.000023155 0.000028099 0.000007298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931816 RMS 0.000228326 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: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.46987 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276780 0.760743 1.593083 2 6 0 -1.276785 -0.761017 1.593012 3 6 0 -1.996329 -1.408920 0.471145 4 6 0 -2.606927 -0.724059 -0.508693 5 6 0 -2.606960 0.723992 -0.508602 6 6 0 -1.996379 1.408757 0.471315 7 1 0 -1.724840 1.129733 2.556764 8 1 0 -0.209375 -1.125680 1.578145 9 1 0 -2.000931 -2.510300 0.490541 10 1 0 -3.135675 -1.231140 -1.329247 11 1 0 -3.135743 1.231152 -1.329083 12 1 0 -2.001028 2.510134 0.490849 13 1 0 -0.209369 1.125403 1.578189 14 1 0 -1.724903 -1.130095 2.556633 15 6 0 0.951365 0.674490 -1.634581 16 6 0 0.951437 -0.674446 -1.634565 17 6 0 1.624057 -1.136699 -0.379608 18 8 0 2.019665 0.000103 0.354611 19 6 0 1.623936 1.136845 -0.379636 20 1 0 0.551317 1.380148 -2.363284 21 1 0 0.551465 -1.380164 -2.363252 22 8 0 1.880140 2.222090 0.107906 23 8 0 1.880374 -2.221906 0.107959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521760 0.000000 3 C 2.546357 1.481927 0.000000 4 C 2.896790 2.487531 1.342367 0.000000 5 C 2.487531 2.896791 2.425302 1.448051 0.000000 6 C 1.481927 2.546357 2.817677 2.425302 1.342367 7 H 1.124986 2.168987 3.296707 3.689397 3.215467 8 H 2.167525 1.128080 2.121056 3.203818 3.677528 9 H 3.526999 2.190850 1.101560 2.134563 3.438925 10 H 3.995385 3.495152 2.138020 1.100006 2.185300 11 H 3.495152 3.995385 3.392502 2.185300 1.100006 12 H 2.190850 3.526999 3.919107 3.438925 2.134563 13 H 1.128080 2.167527 3.292654 3.677482 3.203790 14 H 2.168989 1.124986 2.121479 3.215440 3.689353 15 C 3.922994 4.176445 4.178945 3.985599 3.732553 16 C 4.176414 3.922974 3.696321 3.732560 3.985675 17 C 3.988315 3.528066 3.728952 4.253018 4.623885 18 O 3.602629 3.602710 4.257597 4.761833 4.761807 19 C 3.528063 3.988408 4.506781 4.623832 4.252948 20 H 4.402095 4.855803 4.722647 4.223943 3.720900 21 H 4.855774 4.402029 3.811284 3.720927 4.224079 22 O 3.782516 4.590277 5.323833 5.403125 4.770581 23 O 4.590143 3.782490 3.977647 4.770711 5.403205 6 7 8 9 10 6 C 0.000000 7 H 2.121482 0.000000 8 H 3.292692 2.888116 0.000000 9 H 3.919107 4.194681 2.511918 0.000000 10 H 3.392502 4.760804 4.126413 2.497103 0.000000 11 H 2.138020 4.135305 4.750817 4.312459 2.462292 12 H 1.101560 2.499959 4.196591 5.020434 4.312459 13 H 2.121053 1.803962 2.251082 4.196548 4.750763 14 H 3.296668 2.259828 1.803962 2.499978 4.135281 15 C 3.696368 4.993665 3.861287 4.834779 4.519795 16 C 4.179005 5.290062 3.445665 4.074667 4.136135 17 C 4.506770 4.997410 2.682237 3.972968 4.854460 18 O 4.257527 4.488525 2.780835 4.741919 5.561373 19 C 3.728905 4.453852 3.508982 5.215222 5.400279 20 H 3.811368 5.426829 4.732091 5.458377 4.634864 21 H 4.722748 5.973918 4.022219 3.992000 3.832280 22 O 3.977559 4.492887 4.211323 6.132262 6.256885 23 O 5.323810 5.497972 2.780326 3.910764 5.311114 11 12 13 14 15 11 H 0.000000 12 H 2.497103 0.000000 13 H 4.126389 2.511938 0.000000 14 H 4.760751 4.194637 2.888159 0.000000 15 C 4.136139 4.074760 3.445652 5.290105 0.000000 16 C 4.519918 4.834872 3.861181 4.993651 1.348936 17 C 5.400363 5.215202 3.508779 4.453884 2.303884 18 O 5.561343 4.741813 2.780654 4.488656 2.356470 19 C 4.854368 3.972913 2.682204 4.997541 1.497002 20 H 3.832255 3.992168 4.022282 5.973950 1.090412 21 H 4.635081 5.458528 4.731986 5.426752 2.216412 22 O 5.310929 3.910637 2.780378 5.498158 2.508775 23 O 6.257007 6.132218 4.211066 4.492892 3.505512 16 17 18 19 20 16 C 0.000000 17 C 1.497002 0.000000 18 O 2.356469 1.409930 0.000000 19 C 2.303884 2.273544 1.409930 0.000000 20 H 2.216412 3.379388 3.383419 2.268165 0.000000 21 H 1.090412 2.268165 3.383419 3.379388 2.760312 22 O 3.505512 3.403633 2.239991 1.217002 2.929405 23 O 2.508775 1.217002 2.239991 3.403633 4.565986 21 22 23 21 H 0.000000 22 O 4.565986 0.000000 23 O 2.929405 4.443997 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0984748 0.6548542 0.5559198 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2717379841 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.937981776215E-01 A.U. after 11 cycles Convg = 0.8696D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.94D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=5.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.22D-04 Max=8.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.41D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.42D-07 Max=9.40D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.67D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.80D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094094 0.000004492 0.000012245 2 6 -0.000094123 -0.000004484 0.000012279 3 6 -0.000328827 0.000009099 0.000164393 4 6 -0.000530743 -0.000005973 0.000303081 5 6 -0.000530769 0.000005909 0.000303094 6 6 -0.000328854 -0.000009133 0.000164402 7 1 0.000012070 -0.000001409 0.000002772 8 1 -0.000014706 0.000001576 -0.000017700 9 1 -0.000026869 0.000000627 0.000013874 10 1 -0.000055869 0.000001751 0.000038931 11 1 -0.000055872 -0.000001760 0.000038935 12 1 -0.000026874 -0.000000630 0.000013877 13 1 -0.000014710 -0.000001579 -0.000017712 14 1 0.000012057 0.000001412 0.000002780 15 6 0.000875680 0.000012679 -0.000408982 16 6 0.000875667 -0.000012588 -0.000408976 17 6 0.000210269 0.000006177 -0.000118624 18 8 -0.000258043 -0.000000013 0.000067166 19 6 0.000210297 -0.000006161 -0.000118633 20 1 0.000116622 -0.000014321 -0.000030677 21 1 0.000116617 0.000014332 -0.000030677 22 8 -0.000034421 -0.000028784 0.000007067 23 8 -0.000034505 0.000028783 0.000007087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875680 RMS 0.000213259 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: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.73521 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278623 0.760741 1.593305 2 6 0 -1.278629 -0.761015 1.593234 3 6 0 -2.003325 -1.408912 0.474702 4 6 0 -2.618478 -0.724055 -0.502274 5 6 0 -2.618512 0.723986 -0.502182 6 6 0 -2.003376 1.408747 0.474872 7 1 0 -1.722218 1.129731 2.559050 8 1 0 -0.211267 -1.125617 1.573461 9 1 0 -2.007763 -2.510285 0.494057 10 1 0 -3.150905 -1.231132 -1.320443 11 1 0 -3.150974 1.231143 -1.320278 12 1 0 -2.007862 2.510118 0.494365 13 1 0 -0.211260 1.125340 1.573502 14 1 0 -1.722284 -1.130092 2.558919 15 6 0 0.969817 0.674487 -1.644164 16 6 0 0.969889 -0.674440 -1.644148 17 6 0 1.628690 -1.136697 -0.381867 18 8 0 2.015976 0.000102 0.356768 19 6 0 1.628570 1.136844 -0.381895 20 1 0 0.577958 1.380174 -2.377282 21 1 0 0.578105 -1.380187 -2.377249 22 8 0 1.879630 2.222079 0.108317 23 8 0 1.879863 -2.221895 0.108370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521756 0.000000 3 C 2.546343 1.481915 0.000000 4 C 2.896771 2.487512 1.342357 0.000000 5 C 2.487512 2.896771 2.425285 1.448041 0.000000 6 C 1.481915 2.546343 2.817659 2.425285 1.342357 7 H 1.124986 2.168984 3.296701 3.689378 3.215449 8 H 2.167485 1.128090 2.121085 3.203840 3.677520 9 H 3.526983 2.190839 1.101552 2.134541 3.438898 10 H 3.995363 3.495131 2.138010 1.100003 2.185287 11 H 3.495131 3.995363 3.392483 2.185287 1.100003 12 H 2.190839 3.526983 3.919082 3.438898 2.134541 13 H 1.128090 2.167487 3.292612 3.677473 3.203812 14 H 2.168985 1.124987 2.121482 3.215421 3.689331 15 C 3.942604 4.194869 4.203537 4.016926 3.765990 16 C 4.194837 3.942585 3.724107 3.765995 4.017002 17 C 3.994252 3.534780 3.741571 4.268866 4.638464 18 O 3.600275 3.600357 4.260753 4.768703 4.768677 19 C 3.534776 3.994347 4.517222 4.638411 4.268797 20 H 4.426753 4.878176 4.751403 4.261530 3.763509 21 H 4.878146 4.426689 3.846847 3.763534 4.261664 22 O 3.783551 4.591125 5.328759 5.411608 4.780195 23 O 4.590990 3.783525 3.984256 4.780323 5.411688 6 7 8 9 10 6 C 0.000000 7 H 2.121485 0.000000 8 H 3.292652 2.888070 0.000000 9 H 3.919082 4.194693 2.511935 0.000000 10 H 3.392483 4.760807 4.126413 2.497081 0.000000 11 H 2.138010 4.135313 4.750781 4.312427 2.462275 12 H 1.101553 2.499997 4.196519 5.020404 4.312427 13 H 2.121082 1.803973 2.250957 4.196474 4.750725 14 H 3.296661 2.259823 1.803973 2.500018 4.135289 15 C 3.724155 5.012117 3.871492 4.856001 4.551542 16 C 4.203596 5.307481 3.457123 4.099837 4.170808 17 C 4.517211 5.001428 2.684935 3.984694 4.871794 18 O 4.260683 4.483325 2.776365 4.744615 5.570066 19 C 3.741526 4.458362 3.511004 5.224152 5.415863 20 H 3.846931 5.451688 4.744495 5.483266 4.673355 21 H 4.751504 5.996518 4.036834 4.025945 3.878733 22 O 3.984169 4.491395 4.210175 6.136440 6.266762 23 O 5.328737 5.496746 2.778695 3.917341 5.322758 11 12 13 14 15 11 H 0.000000 12 H 2.497081 0.000000 13 H 4.126388 2.511957 0.000000 14 H 4.760752 4.194647 2.888115 0.000000 15 C 4.170814 4.099930 3.457107 5.307525 0.000000 16 C 4.551665 4.856095 3.871382 5.012104 1.348927 17 C 5.415947 5.224133 3.510798 4.458396 2.303887 18 O 5.570038 4.744511 2.776182 4.483458 2.356475 19 C 4.871704 3.984640 2.684900 5.001561 1.497015 20 H 3.878711 4.026114 4.036892 5.996551 1.090417 21 H 4.673570 5.483418 4.744386 5.451614 2.216424 22 O 5.322576 3.917218 2.778746 5.496934 2.508783 23 O 6.266884 6.136396 4.209916 4.491402 3.505508 16 17 18 19 20 16 C 0.000000 17 C 1.497015 0.000000 18 O 2.356474 1.409924 0.000000 19 C 2.303887 2.273541 1.409924 0.000000 20 H 2.216424 3.379402 3.383419 2.268163 0.000000 21 H 1.090417 2.268164 3.383419 3.379402 2.760361 22 O 3.505508 3.403620 2.239978 1.216994 2.929395 23 O 2.508783 1.216994 2.239978 3.403621 4.565997 21 22 23 21 H 0.000000 22 O 4.565997 0.000000 23 O 2.929394 4.443974 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0977546 0.6512333 0.5534947 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.9222984394 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.939374449524E-01 A.U. after 11 cycles Convg = 0.9084D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.99D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=5.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=9.05D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.39D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=5.11D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.35D-07 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.66D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075811 0.000004820 0.000001944 2 6 -0.000075838 -0.000004810 0.000001977 3 6 -0.000301981 0.000009841 0.000150016 4 6 -0.000496910 -0.000006523 0.000287036 5 6 -0.000496934 0.000006462 0.000287048 6 6 -0.000302013 -0.000009873 0.000150029 7 1 0.000013218 -0.000001512 0.000001103 8 1 -0.000013711 0.000001638 -0.000017851 9 1 -0.000024572 0.000000680 0.000012663 10 1 -0.000052331 0.000001897 0.000037749 11 1 -0.000052335 -0.000001906 0.000037753 12 1 -0.000024577 -0.000000683 0.000012665 13 1 -0.000013716 -0.000001641 -0.000017862 14 1 0.000013206 0.000001515 0.000001111 15 6 0.000822237 0.000012788 -0.000371478 16 6 0.000822223 -0.000012703 -0.000371472 17 6 0.000191262 0.000005899 -0.000109631 18 8 -0.000254407 -0.000000013 0.000055231 19 6 0.000191291 -0.000005887 -0.000109640 20 1 0.000110350 -0.000014486 -0.000025776 21 1 0.000110345 0.000014496 -0.000025777 22 8 -0.000044458 -0.000029483 0.000006571 23 8 -0.000044539 0.000029482 0.000006591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822237 RMS 0.000199075 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: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.00055 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280181 0.760740 1.593319 2 6 0 -1.280187 -0.761013 1.593249 3 6 0 -2.010198 -1.408904 0.478190 4 6 0 -2.630077 -0.724051 -0.495785 5 6 0 -2.630111 0.723981 -0.495692 6 6 0 -2.010250 1.408739 0.478360 7 1 0 -1.719154 1.129727 2.561176 8 1 0 -0.212900 -1.125556 1.568414 9 1 0 -2.014454 -2.510271 0.497494 10 1 0 -3.166315 -1.231125 -1.311458 11 1 0 -3.166386 1.231134 -1.311293 12 1 0 -2.014555 2.510104 0.497804 13 1 0 -0.212892 1.125279 1.568452 14 1 0 -1.719223 -1.130087 2.561045 15 6 0 0.988347 0.674484 -1.653596 16 6 0 0.988418 -0.674436 -1.653580 17 6 0 1.633216 -1.136696 -0.384076 18 8 0 2.012092 0.000102 0.358901 19 6 0 1.633097 1.136843 -0.384104 20 1 0 0.604772 1.380199 -2.391064 21 1 0 0.604919 -1.380209 -2.391031 22 8 0 1.878916 2.222069 0.108757 23 8 0 1.879148 -2.221885 0.108812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521753 0.000000 3 C 2.546329 1.481903 0.000000 4 C 2.896753 2.487495 1.342349 0.000000 5 C 2.487495 2.896753 2.425270 1.448032 0.000000 6 C 1.481903 2.546329 2.817643 2.425270 1.342349 7 H 1.124987 2.168980 3.296693 3.689347 3.215419 8 H 2.167446 1.128101 2.121121 3.203883 3.677531 9 H 3.526968 2.190829 1.101545 2.134520 3.438872 10 H 3.995342 3.495112 2.138002 1.099999 2.185275 11 H 3.495112 3.995342 3.392465 2.185275 1.099999 12 H 2.190829 3.526968 3.919059 3.438872 2.134521 13 H 1.128101 2.167448 3.292577 3.677482 3.203853 14 H 2.168981 1.124988 2.121483 3.215390 3.689300 15 C 3.961832 4.212945 4.228036 4.048385 3.799530 16 C 4.212912 3.961813 3.751745 3.799534 4.048460 17 C 3.999780 3.541027 3.753941 4.284673 4.653014 18 O 3.597418 3.597501 4.263607 4.775418 4.775393 19 C 3.541023 3.999876 4.527470 4.652962 4.284606 20 H 4.451076 4.900266 4.780145 4.299326 3.806248 21 H 4.900235 4.451013 3.882279 3.806271 4.299458 22 O 3.784085 4.591561 5.333447 5.419974 4.789672 23 O 4.591424 3.784059 3.990538 4.789797 5.420053 6 7 8 9 10 6 C 0.000000 7 H 2.121487 0.000000 8 H 3.292618 2.888024 0.000000 9 H 3.919059 4.194708 2.511952 0.000000 10 H 3.392465 4.760798 4.126436 2.497060 0.000000 11 H 2.138002 4.135309 4.750766 4.312397 2.462259 12 H 1.101545 2.500041 4.196450 5.020375 4.312398 13 H 2.121118 1.803980 2.250835 4.196403 4.750708 14 H 3.296651 2.259814 1.803981 2.500062 4.135284 15 C 3.751793 5.030121 3.881300 4.877158 4.583625 16 C 4.228096 5.324483 3.468129 4.124883 4.205801 17 C 4.527459 5.004955 2.687096 3.996170 4.889219 18 O 4.263539 4.477529 2.771393 4.747026 5.578703 19 C 3.753898 4.462321 3.512618 5.232905 5.431539 20 H 3.882364 5.476134 4.756559 5.508164 4.712288 21 H 4.780245 6.018758 4.051034 4.059770 3.925546 22 O 3.990455 4.489285 4.208668 6.140399 6.276617 23 O 5.333424 5.495013 2.776516 3.923567 5.334368 11 12 13 14 15 11 H 0.000000 12 H 2.497060 0.000000 13 H 4.126410 2.511974 0.000000 14 H 4.760740 4.194660 2.888070 0.000000 15 C 4.205810 4.124978 3.468110 5.324529 0.000000 16 C 4.583749 4.877252 3.881187 5.030110 1.348920 17 C 5.431623 5.232886 3.512409 4.462357 2.303891 18 O 5.578675 4.746924 2.771208 4.477664 2.356478 19 C 4.889131 3.996119 2.687059 5.005090 1.497027 20 H 3.925527 4.059940 4.051089 6.018793 1.090422 21 H 4.712503 5.508315 4.756447 5.476062 2.216436 22 O 5.334189 3.923447 2.776566 5.495204 2.508790 23 O 6.276739 6.140355 4.208407 4.489292 3.505505 16 17 18 19 20 16 C 0.000000 17 C 1.497027 0.000000 18 O 2.356478 1.409919 0.000000 19 C 2.303891 2.273539 1.409920 0.000000 20 H 2.216436 3.379416 3.383418 2.268162 0.000000 21 H 1.090422 2.268162 3.383418 3.379416 2.760407 22 O 3.505505 3.403610 2.239965 1.216986 2.929384 23 O 2.508789 1.216986 2.239965 3.403610 4.566007 21 22 23 21 H 0.000000 22 O 4.566007 0.000000 23 O 2.929384 4.443954 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0971161 0.6477077 0.5511101 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.5844184059 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.940674167325E-01 A.U. after 11 cycles Convg = 0.8719D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=5.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.21D-04 Max=9.11D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.47D-06 Max=5.08D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=9.44D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.65D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-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 -0.000059629 0.000005150 -0.000007111 2 6 -0.000059650 -0.000005137 -0.000007080 3 6 -0.000277036 0.000010602 0.000136712 4 6 -0.000464534 -0.000007091 0.000271817 5 6 -0.000464563 0.000007032 0.000271831 6 6 -0.000277069 -0.000010630 0.000136728 7 1 0.000014177 -0.000001616 -0.000000476 8 1 -0.000012903 0.000001705 -0.000017876 9 1 -0.000022443 0.000000736 0.000011545 10 1 -0.000048881 0.000002047 0.000036625 11 1 -0.000048885 -0.000002056 0.000036631 12 1 -0.000022448 -0.000000738 0.000011547 13 1 -0.000012908 -0.000001707 -0.000017886 14 1 0.000014164 0.000001619 -0.000000467 15 6 0.000771621 0.000012910 -0.000336495 16 6 0.000771607 -0.000012831 -0.000336489 17 6 0.000173624 0.000005601 -0.000101370 18 8 -0.000250149 -0.000000013 0.000043893 19 6 0.000173652 -0.000005591 -0.000101379 20 1 0.000104393 -0.000014662 -0.000021166 21 1 0.000104388 0.000014672 -0.000021167 22 8 -0.000053223 -0.000030205 0.000005808 23 8 -0.000053304 0.000030203 0.000005826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771621 RMS 0.000185788 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: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.26589 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281456 0.760738 1.593126 2 6 0 -1.281463 -0.761011 1.593057 3 6 0 -2.016945 -1.408896 0.481610 4 6 0 -2.641712 -0.724048 -0.489227 5 6 0 -2.641747 0.723976 -0.489135 6 6 0 -2.016997 1.408730 0.481781 7 1 0 -1.715653 1.129722 2.563138 8 1 0 -0.214278 -1.125498 1.563008 9 1 0 -2.021001 -2.510258 0.500855 10 1 0 -3.181890 -1.231118 -1.302295 11 1 0 -3.181962 1.231125 -1.302129 12 1 0 -2.021103 2.510090 0.501165 13 1 0 -0.214270 1.125221 1.563043 14 1 0 -1.715725 -1.130081 2.563008 15 6 0 1.006949 0.674482 -1.662873 16 6 0 1.007019 -0.674432 -1.662857 17 6 0 1.637632 -1.136696 -0.386236 18 8 0 2.008012 0.000102 0.361006 19 6 0 1.637513 1.136843 -0.386264 20 1 0 0.631759 1.380222 -2.404624 21 1 0 0.631904 -1.380229 -2.404591 22 8 0 1.877996 2.222060 0.109225 23 8 0 1.878227 -2.221876 0.109280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521750 0.000000 3 C 2.546316 1.481891 0.000000 4 C 2.896736 2.487479 1.342341 0.000000 5 C 2.487479 2.896737 2.425257 1.448024 0.000000 6 C 1.481891 2.546316 2.817627 2.425257 1.342341 7 H 1.124989 2.168975 3.296683 3.689307 3.215377 8 H 2.167410 1.128112 2.121165 3.203946 3.677560 9 H 3.526953 2.190819 1.101537 2.134501 3.438848 10 H 3.995323 3.495095 2.137995 1.099996 2.185264 11 H 3.495095 3.995323 3.392448 2.185264 1.099996 12 H 2.190819 3.526953 3.919037 3.438848 2.134501 13 H 1.128113 2.167412 3.292549 3.677510 3.203915 14 H 2.168976 1.124989 2.121482 3.215347 3.689257 15 C 3.980674 4.230668 4.252435 4.079958 3.833157 16 C 4.230633 3.980656 3.779224 3.833159 4.080033 17 C 4.004898 3.546809 3.766056 4.300427 4.667523 18 O 3.594063 3.594147 4.266157 4.781969 4.781945 19 C 3.546805 4.004995 4.537517 4.667471 4.300362 20 H 4.475059 4.922068 4.808863 4.337316 3.849103 21 H 4.922035 4.474996 3.917573 3.849124 4.337447 22 O 3.784120 4.591585 5.337891 5.428210 4.798997 23 O 4.591447 3.784093 3.996489 4.799120 5.428288 6 7 8 9 10 6 C 0.000000 7 H 2.121486 0.000000 8 H 3.292592 2.887976 0.000000 9 H 3.919037 4.194724 2.511967 0.000000 10 H 3.392448 4.760777 4.126480 2.497041 0.000000 11 H 2.137995 4.135291 4.750771 4.312370 2.462244 12 H 1.101538 2.500090 4.196383 5.020348 4.312370 13 H 2.121162 1.803985 2.250719 4.196335 4.750712 14 H 3.296640 2.259803 1.803985 2.500112 4.135265 15 C 3.779274 5.047670 3.890711 4.898241 4.616026 16 C 4.252495 5.341063 3.478683 4.149797 4.241093 17 C 4.537506 5.007991 2.688726 4.007393 4.906717 18 O 4.266090 4.471142 2.765928 4.749149 5.587267 19 C 3.766015 4.465730 3.513827 5.241474 5.447293 20 H 3.917659 5.500159 4.768282 5.533062 4.751646 21 H 4.808962 6.040630 4.064819 4.093468 3.972696 22 O 3.996408 4.486558 4.206809 6.144134 6.286436 23 O 5.337867 5.492777 2.773796 3.929436 5.345926 11 12 13 14 15 11 H 0.000000 12 H 2.497041 0.000000 13 H 4.126453 2.511989 0.000000 14 H 4.760717 4.194675 2.888024 0.000000 15 C 4.241104 4.149893 3.478660 5.341111 0.000000 16 C 4.616150 4.898336 3.890594 5.047661 1.348913 17 C 5.447377 5.241457 3.513616 4.465768 2.303894 18 O 5.587242 4.749048 2.765741 4.471280 2.356481 19 C 4.906632 4.007345 2.688686 5.008129 1.497037 20 H 3.972680 4.093639 4.064870 6.040668 1.090427 21 H 4.751860 5.533213 4.768166 5.500088 2.216448 22 O 5.345751 3.929320 2.773846 5.492971 2.508796 23 O 6.286557 6.144090 4.206546 4.486567 3.505501 16 17 18 19 20 16 C 0.000000 17 C 1.497037 0.000000 18 O 2.356481 1.409915 0.000000 19 C 2.303894 2.273539 1.409916 0.000000 20 H 2.216448 3.379430 3.383417 2.268161 0.000000 21 H 1.090427 2.268161 3.383417 3.379430 2.760452 22 O 3.505501 3.403601 2.239954 1.216979 2.929375 23 O 2.508796 1.216979 2.239954 3.403601 4.566016 21 22 23 21 H 0.000000 22 O 4.566016 0.000000 23 O 2.929374 4.443936 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0965600 0.6442772 0.5487667 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.2581618462 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.941886825266E-01 A.U. after 11 cycles Convg = 0.8707D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=5.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.24D-04 Max=9.17D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.42D-06 Max=5.05D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.20D-07 Max=9.47D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.63D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.90D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045501 0.000005482 -0.000014940 2 6 -0.000045520 -0.000005467 -0.000014912 3 6 -0.000253970 0.000011373 0.000124473 4 6 -0.000433685 -0.000007652 0.000257422 5 6 -0.000433716 0.000007597 0.000257437 6 6 -0.000254002 -0.000011398 0.000124489 7 1 0.000014948 -0.000001721 -0.000001956 8 1 -0.000012270 0.000001771 -0.000017778 9 1 -0.000020480 0.000000793 0.000010522 10 1 -0.000045531 0.000002200 0.000035559 11 1 -0.000045535 -0.000002209 0.000035564 12 1 -0.000020486 -0.000000795 0.000010525 13 1 -0.000012276 -0.000001773 -0.000017788 14 1 0.000014937 0.000001724 -0.000001947 15 6 0.000723909 0.000013047 -0.000303997 16 6 0.000723895 -0.000012974 -0.000303991 17 6 0.000157357 0.000005296 -0.000093837 18 8 -0.000245358 -0.000000013 0.000033130 19 6 0.000157384 -0.000005288 -0.000093845 20 1 0.000098757 -0.000014845 -0.000016844 21 1 0.000098752 0.000014854 -0.000016845 22 8 -0.000060765 -0.000030940 0.000004771 23 8 -0.000060844 0.000030937 0.000004789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723909 RMS 0.000173394 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: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.53123 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282456 0.760737 1.592730 2 6 0 -1.282463 -0.761010 1.592662 3 6 0 -2.023561 -1.408889 0.484964 4 6 0 -2.653372 -0.724045 -0.482602 5 6 0 -2.653408 0.723972 -0.482509 6 6 0 -2.023615 1.408723 0.485135 7 1 0 -1.711728 1.129716 2.564935 8 1 0 -0.215411 -1.125442 1.557255 9 1 0 -2.027401 -2.510246 0.504139 10 1 0 -3.197610 -1.231113 -1.292956 11 1 0 -3.197683 1.231117 -1.292789 12 1 0 -2.027506 2.510077 0.504450 13 1 0 -0.215403 1.125165 1.557287 14 1 0 -1.711803 -1.130074 2.564806 15 6 0 1.025619 0.674480 -1.671991 16 6 0 1.025689 -0.674428 -1.671974 17 6 0 1.641935 -1.136696 -0.388347 18 8 0 2.003738 0.000102 0.363079 19 6 0 1.641817 1.136844 -0.388375 20 1 0 0.658913 1.380245 -2.417956 21 1 0 0.659058 -1.380249 -2.417923 22 8 0 1.876868 2.222051 0.109716 23 8 0 1.877097 -2.221867 0.109771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521746 0.000000 3 C 2.546303 1.481880 0.000000 4 C 2.896721 2.487465 1.342333 0.000000 5 C 2.487464 2.896721 2.425244 1.448017 0.000000 6 C 1.481880 2.546303 2.817612 2.425244 1.342333 7 H 1.124990 2.168969 3.296670 3.689256 3.215324 8 H 2.167375 1.128124 2.121216 3.204027 3.677608 9 H 3.526940 2.190809 1.101530 2.134482 3.438826 10 H 3.995305 3.495079 2.137989 1.099993 2.185254 11 H 3.495079 3.995305 3.392433 2.185254 1.099993 12 H 2.190809 3.526939 3.919017 3.438826 2.134482 13 H 1.128125 2.167377 3.292528 3.677556 3.203996 14 H 2.168971 1.124991 2.121479 3.215293 3.689205 15 C 3.999132 4.248039 4.276726 4.111629 3.866853 16 C 4.248003 3.999114 3.806540 3.866854 4.111704 17 C 4.009611 3.552132 3.777913 4.316113 4.681979 18 O 3.590220 3.590304 4.268402 4.788344 4.788321 19 C 3.552128 4.009710 4.547359 4.681927 4.316049 20 H 4.498701 4.943579 4.837549 4.375484 3.892058 21 H 4.943545 4.498639 3.952723 3.892077 4.375614 22 O 3.783662 4.591204 5.342087 5.436304 4.808157 23 O 4.591064 3.783635 4.002104 4.808278 5.436381 6 7 8 9 10 6 C 0.000000 7 H 2.121482 0.000000 8 H 3.292572 2.887927 0.000000 9 H 3.919017 4.194741 2.511980 0.000000 10 H 3.392433 4.760744 4.126545 2.497022 0.000000 11 H 2.137989 4.135261 4.750797 4.312344 2.462230 12 H 1.101530 2.500143 4.196318 5.020323 4.312344 13 H 2.121212 1.803986 2.250608 4.196269 4.750735 14 H 3.296626 2.259789 1.803986 2.500165 4.135234 15 C 3.806591 5.064766 3.899731 4.919243 4.648721 16 C 4.276786 5.357219 3.488792 4.174573 4.276658 17 C 4.547349 5.010545 2.689838 4.018358 4.924269 18 O 4.268335 4.464179 2.759988 4.750982 5.595745 19 C 3.777874 4.468597 3.514643 5.249858 5.463107 20 H 3.952810 5.523759 4.779667 5.557953 4.791407 21 H 4.837649 6.062131 4.078194 4.127033 4.020158 22 O 4.002026 4.483227 4.204607 6.147644 6.296202 23 O 5.342063 5.490046 2.770550 3.934946 5.357414 11 12 13 14 15 11 H 0.000000 12 H 2.497022 0.000000 13 H 4.126518 2.512004 0.000000 14 H 4.760683 4.194691 2.887977 0.000000 15 C 4.276672 4.174672 3.488766 5.357269 0.000000 16 C 4.648845 4.919339 3.899612 5.064759 1.348908 17 C 5.463191 5.249842 3.514429 4.468637 2.303898 18 O 5.595720 4.750883 2.759799 4.464319 2.356482 19 C 4.924187 4.018313 2.689796 5.010685 1.497047 20 H 4.020146 4.127205 4.078241 6.062170 1.090432 21 H 4.791619 5.558104 4.779548 5.523690 2.216460 22 O 5.357242 3.934833 2.770599 5.490243 2.508801 23 O 6.296322 6.147601 4.204341 4.483237 3.505498 16 17 18 19 20 16 C 0.000000 17 C 1.497047 0.000000 18 O 2.356482 1.409912 0.000000 19 C 2.303898 2.273540 1.409912 0.000000 20 H 2.216460 3.379443 3.383416 2.268158 0.000000 21 H 1.090432 2.268159 3.383416 3.379443 2.760494 22 O 3.505498 3.403593 2.239944 1.216972 2.929365 23 O 2.508801 1.216972 2.239944 3.403593 4.566026 21 22 23 21 H 0.000000 22 O 4.566026 0.000000 23 O 2.929365 4.443919 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0960868 0.6409410 0.5464648 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.9434935576 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.943018236042E-01 A.U. after 11 cycles Convg = 0.8940D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=5.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.27D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.02D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.12D-07 Max=9.49D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=9.61D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.93D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-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 -0.000033376 0.000005808 -0.000021553 2 6 -0.000033389 -0.000005790 -0.000021527 3 6 -0.000232757 0.000012142 0.000113279 4 6 -0.000404384 -0.000008211 0.000243835 5 6 -0.000404416 0.000008159 0.000243850 6 6 -0.000232792 -0.000012166 0.000113297 7 1 0.000015529 -0.000001821 -0.000003331 8 1 -0.000011797 0.000001838 -0.000017559 9 1 -0.000018681 0.000000850 0.000009589 10 1 -0.000042291 0.000002352 0.000034541 11 1 -0.000042294 -0.000002361 0.000034547 12 1 -0.000018688 -0.000000852 0.000009593 13 1 -0.000011804 -0.000001839 -0.000017568 14 1 0.000015519 0.000001825 -0.000003322 15 6 0.000679117 0.000013194 -0.000273925 16 6 0.000679105 -0.000013126 -0.000273919 17 6 0.000142452 0.000004987 -0.000087024 18 8 -0.000240085 -0.000000012 0.000022913 19 6 0.000142478 -0.000004981 -0.000087031 20 1 0.000093437 -0.000015034 -0.000012804 21 1 0.000093432 0.000015042 -0.000012805 22 8 -0.000067118 -0.000031677 0.000003453 23 8 -0.000067197 0.000031673 0.000003471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679117 RMS 0.000161873 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: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.79657 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283192 0.760735 1.592139 2 6 0 -1.283200 -0.761008 1.592072 3 6 0 -2.030048 -1.408883 0.488254 4 6 0 -2.665044 -0.724042 -0.475911 5 6 0 -2.665081 0.723968 -0.475817 6 6 0 -2.030102 1.408716 0.488426 7 1 0 -1.707401 1.129708 2.566569 8 1 0 -0.216313 -1.125389 1.551174 9 1 0 -2.033656 -2.510235 0.507349 10 1 0 -3.213452 -1.231107 -1.283446 11 1 0 -3.213528 1.231109 -1.283277 12 1 0 -2.033763 2.510065 0.507662 13 1 0 -0.216305 1.125113 1.551202 14 1 0 -1.707478 -1.130065 2.566440 15 6 0 1.044355 0.674478 -1.680946 16 6 0 1.044425 -0.674425 -1.680929 17 6 0 1.646126 -1.136697 -0.390413 18 8 0 1.999273 0.000101 0.365114 19 6 0 1.646009 1.136845 -0.390441 20 1 0 0.686232 1.380267 -2.431055 21 1 0 0.686376 -1.380268 -2.431022 22 8 0 1.875533 2.222044 0.110225 23 8 0 1.875760 -2.221860 0.110280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521743 0.000000 3 C 2.546291 1.481869 0.000000 4 C 2.896707 2.487451 1.342327 0.000000 5 C 2.487451 2.896707 2.425232 1.448010 0.000000 6 C 1.481869 2.546291 2.817598 2.425232 1.342327 7 H 1.124992 2.168962 3.296655 3.689194 3.215259 8 H 2.167343 1.128137 2.121273 3.204128 3.677673 9 H 3.526926 2.190799 1.101523 2.134464 3.438805 10 H 3.995288 3.495064 2.137983 1.099990 2.185244 11 H 3.495064 3.995289 3.392419 2.185244 1.099990 12 H 2.190800 3.526926 3.918997 3.438805 2.134464 13 H 1.128138 2.167345 3.292515 3.677619 3.204095 14 H 2.168964 1.124992 2.121473 3.215227 3.689142 15 C 4.017213 4.265064 4.300904 4.143381 3.900602 16 C 4.265028 4.017197 3.833689 3.900601 4.143456 17 C 4.013934 3.557012 3.789511 4.331718 4.696368 18 O 3.585907 3.585992 4.270342 4.794534 4.794511 19 C 3.557007 4.014033 4.556997 4.696316 4.331656 20 H 4.522007 4.964803 4.866200 4.413814 3.935096 21 H 4.964768 4.521946 3.987725 3.935112 4.413943 22 O 3.782729 4.590431 5.346035 5.444246 4.817141 23 O 4.590290 3.782700 4.007385 4.817259 5.444322 6 7 8 9 10 6 C 0.000000 7 H 2.121476 0.000000 8 H 3.292560 2.887877 0.000000 9 H 3.918997 4.194760 2.511991 0.000000 10 H 3.392419 4.760699 4.126631 2.497005 0.000000 11 H 2.137983 4.135217 4.750842 4.312319 2.462216 12 H 1.101523 2.500200 4.196257 5.020300 4.312319 13 H 2.121270 1.803984 2.250502 4.196206 4.750778 14 H 3.296609 2.259772 1.803984 2.500223 4.135189 15 C 3.833740 5.081415 3.908376 4.940160 4.681686 16 C 4.300964 5.372958 3.498474 4.199208 4.312471 17 C 4.556988 5.012631 2.690458 4.029066 4.941854 18 O 4.270277 4.456663 2.753595 4.752529 5.604117 19 C 3.789474 4.470941 3.515084 5.258056 5.478961 20 H 3.987813 5.546937 4.790725 5.582832 4.831544 21 H 4.866298 6.083261 4.091172 4.160459 4.067904 22 O 4.007309 4.479312 4.202078 6.150929 6.305897 23 O 5.346011 5.486839 2.766802 3.940096 5.368813 11 12 13 14 15 11 H 0.000000 12 H 2.497005 0.000000 13 H 4.126603 2.512016 0.000000 14 H 4.760636 4.194708 2.887928 0.000000 15 C 4.312487 4.199308 3.498445 5.373011 0.000000 16 C 4.681811 4.940258 3.908254 5.081409 1.348903 17 C 5.479047 5.258041 3.514868 4.470982 2.303901 18 O 5.604094 4.752433 2.753405 4.456805 2.356483 19 C 4.941775 4.029025 2.690414 5.012773 1.497055 20 H 4.067895 4.160634 4.091216 6.083302 1.090437 21 H 4.831756 5.582984 4.790603 5.546869 2.216472 22 O 5.368644 3.939988 2.766850 5.487038 2.508806 23 O 6.306017 6.150886 4.201811 4.479323 3.505496 16 17 18 19 20 16 C 0.000000 17 C 1.497055 0.000000 18 O 2.356483 1.409909 0.000000 19 C 2.303901 2.273542 1.409910 0.000000 20 H 2.216472 3.379456 3.383415 2.268156 0.000000 21 H 1.090437 2.268156 3.383415 3.379456 2.760535 22 O 3.505496 3.403587 2.239935 1.216965 2.929357 23 O 2.508806 1.216965 2.239935 3.403587 4.566035 21 22 23 21 H 0.000000 22 O 4.566035 0.000000 23 O 2.929356 4.443903 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0956963 0.6376973 0.5442038 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6402452395 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.944074034331E-01 A.U. after 11 cycles Convg = 0.8811D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.14D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=5.43D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.29D-04 Max=9.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.32D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.04D-07 Max=9.51D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=9.59D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=9.96D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023210 0.000006119 -0.000026967 2 6 -0.000023217 -0.000006097 -0.000026944 3 6 -0.000213351 0.000012886 0.000103109 4 6 -0.000376631 -0.000008750 0.000231020 5 6 -0.000376664 0.000008700 0.000231037 6 6 -0.000213385 -0.000012905 0.000103126 7 1 0.000015920 -0.000001922 -0.000004586 8 1 -0.000011465 0.000001899 -0.000017219 9 1 -0.000017038 0.000000905 0.000008743 10 1 -0.000039166 0.000002500 0.000033559 11 1 -0.000039169 -0.000002509 0.000033564 12 1 -0.000017044 -0.000000907 0.000008746 13 1 -0.000011473 -0.000001899 -0.000017227 14 1 0.000015911 0.000001924 -0.000004578 15 6 0.000637209 0.000013351 -0.000246191 16 6 0.000637195 -0.000013288 -0.000246184 17 6 0.000128887 0.000004672 -0.000080920 18 8 -0.000234360 -0.000000012 0.000013191 19 6 0.000128916 -0.000004669 -0.000080928 20 1 0.000088427 -0.000015225 -0.000009039 21 1 0.000088421 0.000015232 -0.000009040 22 8 -0.000072320 -0.000032415 0.000001856 23 8 -0.000072394 0.000032410 0.000001871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637209 RMS 0.000151194 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: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 14.06191 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283683 0.760734 1.591365 2 6 0 -1.283690 -0.761006 1.591298 3 6 0 -2.036405 -1.408876 0.491484 4 6 0 -2.676714 -0.724040 -0.469156 5 6 0 -2.676751 0.723964 -0.469062 6 6 0 -2.036461 1.408709 0.491656 7 1 0 -1.702701 1.129698 2.568043 8 1 0 -0.217004 -1.125339 1.544790 9 1 0 -2.039767 -2.510224 0.510490 10 1 0 -3.229392 -1.231102 -1.273772 11 1 0 -3.229470 1.231102 -1.273602 12 1 0 -2.039877 2.510054 0.510803 13 1 0 -0.216996 1.125063 1.544815 14 1 0 -1.702780 -1.130054 2.567915 15 6 0 1.063154 0.674477 -1.689736 16 6 0 1.063224 -0.674422 -1.689720 17 6 0 1.650206 -1.136699 -0.392436 18 8 0 1.994621 0.000101 0.367105 19 6 0 1.650090 1.136847 -0.392465 20 1 0 0.713713 1.380287 -2.443917 21 1 0 0.713856 -1.380286 -2.443883 22 8 0 1.873993 2.222036 0.110744 23 8 0 1.874219 -2.221853 0.110800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521740 0.000000 3 C 2.546279 1.481859 0.000000 4 C 2.896694 2.487439 1.342321 0.000000 5 C 2.487438 2.896694 2.425222 1.448004 0.000000 6 C 1.481859 2.546279 2.817585 2.425222 1.342321 7 H 1.124994 2.168954 3.296637 3.689122 3.215183 8 H 2.167313 1.128150 2.121337 3.204246 3.677755 9 H 3.526914 2.190790 1.101517 2.134446 3.438785 10 H 3.995273 3.495050 2.137978 1.099988 2.185235 11 H 3.495049 3.995273 3.392406 2.185235 1.099988 12 H 2.190790 3.526913 3.918979 3.438785 2.134446 13 H 1.128151 2.167315 3.292508 3.677700 3.204213 14 H 2.168956 1.124995 2.121464 3.215150 3.689069 15 C 4.034936 4.281761 4.324969 4.175198 3.934386 16 C 4.281724 4.034920 3.860671 3.934383 4.175273 17 C 4.017887 3.561473 3.800855 4.347230 4.710679 18 O 3.581152 3.581237 4.271986 4.800529 4.800507 19 C 3.561469 4.017988 4.566434 4.710628 4.347171 20 H 4.544990 4.985751 4.894810 4.452288 3.978198 21 H 4.985715 4.544929 4.022578 3.978212 4.452416 22 O 3.781343 4.589286 5.349739 5.452026 4.825937 23 O 4.589144 3.781314 4.012335 4.826053 5.452101 6 7 8 9 10 6 C 0.000000 7 H 2.121468 0.000000 8 H 3.292555 2.887826 0.000000 9 H 3.918979 4.194779 2.512001 0.000000 10 H 3.392406 4.760642 4.126738 2.496989 0.000000 11 H 2.137978 4.135160 4.750906 4.312296 2.462204 12 H 1.101517 2.500261 4.196198 5.020278 4.312296 13 H 2.121333 1.803978 2.250402 4.196146 4.750840 14 H 3.296590 2.259752 1.803978 2.500285 4.135131 15 C 3.860724 5.097634 3.916670 4.960992 4.714893 16 C 4.325030 5.388296 3.507757 4.223701 4.348501 17 C 4.566425 5.014277 2.690622 4.039524 4.959450 18 O 4.271922 4.448630 2.746787 4.753796 5.612366 19 C 3.800821 4.472791 3.515178 5.266071 5.494837 20 H 4.022668 5.569703 4.801477 5.607696 4.872030 21 H 4.894908 6.104029 4.103780 4.193748 4.115899 22 O 4.012263 4.474848 4.199247 6.153991 6.315504 23 O 5.349715 5.483183 2.762586 3.944895 5.380100 11 12 13 14 15 11 H 0.000000 12 H 2.496989 0.000000 13 H 4.126709 2.512026 0.000000 14 H 4.760577 4.194726 2.887878 0.000000 15 C 4.348520 4.223804 3.507725 5.388350 0.000000 16 C 4.715018 4.961091 3.916545 5.097630 1.348899 17 C 5.494923 5.266057 3.514961 4.472833 2.303905 18 O 5.612345 4.753702 2.746596 4.448773 2.356483 19 C 4.959374 4.039486 2.690576 5.014421 1.497062 20 H 4.115894 4.193924 4.103820 6.104073 1.090442 21 H 4.872240 5.607848 4.801351 5.569637 2.216484 22 O 5.379935 3.944792 2.762634 5.483384 2.508810 23 O 6.315624 6.153949 4.198979 4.474858 3.505494 16 17 18 19 20 16 C 0.000000 17 C 1.497062 0.000000 18 O 2.356483 1.409907 0.000000 19 C 2.303905 2.273546 1.409908 0.000000 20 H 2.216484 3.379469 3.383413 2.268153 0.000000 21 H 1.090442 2.268153 3.383413 3.379469 2.760574 22 O 3.505494 3.403582 2.239926 1.216958 2.929348 23 O 2.508810 1.216958 2.239926 3.403582 4.566045 21 22 23 21 H 0.000000 22 O 4.566045 0.000000 23 O 2.929348 4.443889 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0953876 0.6345427 0.5419824 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.3480857003 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.945059597914E-01 A.U. after 11 cycles Convg = 0.8803D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.01D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=5.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.32D-04 Max=9.34D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.95D-07 Max=9.52D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=9.57D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=9.99D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014932 0.000006402 -0.000031190 2 6 -0.000014935 -0.000006379 -0.000031169 3 6 -0.000195688 0.000013587 0.000093928 4 6 -0.000350403 -0.000009258 0.000218917 5 6 -0.000350431 0.000009211 0.000218928 6 6 -0.000195728 -0.000013605 0.000093950 7 1 0.000016116 -0.000002010 -0.000005711 8 1 -0.000011253 0.000001954 -0.000016761 9 1 -0.000015548 0.000000959 0.000007980 10 1 -0.000036164 0.000002640 0.000032596 11 1 -0.000036167 -0.000002649 0.000032602 12 1 -0.000015554 -0.000000960 0.000007985 13 1 -0.000011261 -0.000001954 -0.000016768 14 1 0.000016109 0.000002013 -0.000005703 15 6 0.000598102 0.000013510 -0.000220685 16 6 0.000598089 -0.000013451 -0.000220678 17 6 0.000116632 0.000004346 -0.000075500 18 8 -0.000228194 -0.000000012 0.000003913 19 6 0.000116659 -0.000004344 -0.000075504 20 1 0.000083714 -0.000015415 -0.000005538 21 1 0.000083708 0.000015421 -0.000005539 22 8 -0.000076398 -0.000033150 -0.000000034 23 8 -0.000076472 0.000033145 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598102 RMS 0.000141312 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: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 14.32725 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283951 0.760733 1.590422 2 6 0 -1.283959 -0.761004 1.590356 3 6 0 -2.042638 -1.408871 0.494660 4 6 0 -2.688367 -0.724038 -0.462340 5 6 0 -2.688406 0.723960 -0.462246 6 6 0 -2.042696 1.408702 0.494832 7 1 0 -1.697668 1.129687 2.569365 8 1 0 -0.217508 -1.125292 1.538138 9 1 0 -2.045740 -2.510214 0.513567 10 1 0 -3.245400 -1.231097 -1.263946 11 1 0 -3.245480 1.231095 -1.263775 12 1 0 -2.045852 2.510043 0.513881 13 1 0 -0.217500 1.125017 1.538160 14 1 0 -1.697749 -1.130041 2.569237 15 6 0 1.082017 0.674476 -1.698363 16 6 0 1.082086 -0.674419 -1.698346 17 6 0 1.654180 -1.136701 -0.394423 18 8 0 1.989791 0.000101 0.369044 19 6 0 1.654065 1.136849 -0.394452 20 1 0 0.741355 1.380307 -2.456536 21 1 0 0.741496 -1.380304 -2.456502 22 8 0 1.872255 2.222029 0.111265 23 8 0 1.872479 -2.221846 0.111322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521737 0.000000 3 C 2.546268 1.481848 0.000000 4 C 2.896681 2.487427 1.342316 0.000000 5 C 2.487426 2.896681 2.425212 1.447998 0.000000 6 C 1.481848 2.546268 2.817573 2.425212 1.342316 7 H 1.124996 2.168946 3.296616 3.689040 3.215095 8 H 2.167285 1.128163 2.121406 3.204382 3.677853 9 H 3.526901 2.190781 1.101510 2.134430 3.438766 10 H 3.995258 3.495036 2.137974 1.099985 2.185226 11 H 3.495036 3.995258 3.392394 2.185226 1.099985 12 H 2.190781 3.526901 3.918962 3.438766 2.134430 13 H 1.128164 2.167288 3.292508 3.677797 3.204348 14 H 2.168947 1.124997 2.121453 3.215062 3.688985 15 C 4.052327 4.298153 4.348926 4.207064 3.968189 16 C 4.298115 4.052312 3.887492 3.968185 4.207139 17 C 4.021503 3.565552 3.811956 4.362639 4.724903 18 O 3.575992 3.576077 4.273344 4.806323 4.806302 19 C 3.565547 4.021604 4.575677 4.724852 4.362582 20 H 4.567670 5.006441 4.923382 4.490888 4.021348 21 H 5.006403 4.567610 4.057287 4.021359 4.491015 22 O 3.779542 4.587798 5.353206 5.459635 4.834537 23 O 4.587654 3.779511 4.016967 4.834650 5.459709 6 7 8 9 10 6 C 0.000000 7 H 2.121457 0.000000 8 H 3.292556 2.887773 0.000000 9 H 3.918962 4.194799 2.512009 0.000000 10 H 3.392394 4.760572 4.126863 2.496973 0.000000 11 H 2.137974 4.135090 4.750988 4.312274 2.462192 12 H 1.101510 2.500326 4.196142 5.020257 4.312275 13 H 2.121403 1.803968 2.250310 4.196089 4.750921 14 H 3.296568 2.259728 1.803969 2.500351 4.135060 15 C 3.887547 5.113449 3.924649 4.981742 4.748312 16 C 4.348987 5.403257 3.516683 4.248058 4.384716 17 C 4.575669 5.015520 2.690378 4.049740 4.977034 18 O 4.273281 4.440127 2.739609 4.754795 5.620474 19 C 3.811925 4.474190 3.514964 5.273910 5.510712 20 H 4.057379 5.592077 4.811951 5.632545 4.912832 21 H 4.923480 6.124452 4.116050 4.226901 4.164108 22 O 4.016897 4.469879 4.196145 6.156838 6.325005 23 O 5.353182 5.479115 2.757948 3.949354 5.391255 11 12 13 14 15 11 H 0.000000 12 H 2.496973 0.000000 13 H 4.126834 2.512034 0.000000 14 H 4.760505 4.194744 2.887827 0.000000 15 C 4.384737 4.248164 3.516648 5.403313 0.000000 16 C 4.748438 4.981842 3.924521 5.113447 1.348896 17 C 5.510798 5.273898 3.514745 4.474232 2.303908 18 O 5.620454 4.754704 2.739417 4.440273 2.356482 19 C 4.976961 4.049706 2.690332 5.015666 1.497067 20 H 4.164108 4.227080 4.116088 6.124498 1.090447 21 H 4.913042 5.632698 4.811823 5.592013 2.216495 22 O 5.391094 3.949255 2.757996 5.479319 2.508814 23 O 6.325124 6.156798 4.195876 4.469890 3.505492 16 17 18 19 20 16 C 0.000000 17 C 1.497067 0.000000 18 O 2.356482 1.409906 0.000000 19 C 2.303908 2.273550 1.409906 0.000000 20 H 2.216495 3.379481 3.383411 2.268150 0.000000 21 H 1.090447 2.268150 3.383410 3.379481 2.760611 22 O 3.505492 3.403579 2.239918 1.216952 2.929341 23 O 2.508814 1.216952 2.239918 3.403579 4.566054 21 22 23 21 H 0.000000 22 O 4.566054 0.000000 23 O 2.929341 4.443876 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0951595 0.6314726 0.5397985 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.0664993299 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.945979988388E-01 A.U. after 11 cycles Convg = 0.8863D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.01D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=5.49D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.35D-04 Max=9.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.14D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=4.89D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.87D-07 Max=9.54D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=9.55D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008469 0.000006650 -0.000034249 2 6 -0.000008467 -0.000006623 -0.000034232 3 6 -0.000179704 0.000014222 0.000085708 4 6 -0.000325652 -0.000009721 0.000207450 5 6 -0.000325686 0.000009674 0.000207464 6 6 -0.000179743 -0.000014236 0.000085729 7 1 0.000016122 -0.000002089 -0.000006690 8 1 -0.000011137 0.000002000 -0.000016190 9 1 -0.000014204 0.000001007 0.000007300 10 1 -0.000033287 0.000002766 0.000031635 11 1 -0.000033289 -0.000002774 0.000031640 12 1 -0.000014210 -0.000001008 0.000007304 13 1 -0.000011145 -0.000001999 -0.000016196 14 1 0.000016116 0.000002090 -0.000006682 15 6 0.000561677 0.000013671 -0.000197287 16 6 0.000561666 -0.000013618 -0.000197282 17 6 0.000105632 0.000004018 -0.000070745 18 8 -0.000221591 -0.000000011 -0.000004962 19 6 0.000105657 -0.000004018 -0.000070752 20 1 0.000079283 -0.000015601 -0.000002290 21 1 0.000079277 0.000015607 -0.000002292 22 8 -0.000079386 -0.000033875 -0.000002196 23 8 -0.000079460 0.000033869 -0.000002184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561677 RMS 0.000132175 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: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 14.59259 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284029 0.760731 1.589334 2 6 0 -1.284037 -0.761002 1.589268 3 6 0 -2.048753 -1.408865 0.497789 4 6 0 -2.699989 -0.724036 -0.455468 5 6 0 -2.700028 0.723957 -0.455373 6 6 0 -2.048812 1.408696 0.497962 7 1 0 -1.692352 1.129673 2.570546 8 1 0 -0.217857 -1.125249 1.531259 9 1 0 -2.051582 -2.510205 0.516587 10 1 0 -3.261443 -1.231092 -1.253981 11 1 0 -3.261525 1.231088 -1.253809 12 1 0 -2.051698 2.510034 0.516902 13 1 0 -0.217850 1.124975 1.531280 14 1 0 -1.692435 -1.130027 2.570418 15 6 0 1.100945 0.674476 -1.706825 16 6 0 1.101014 -0.674417 -1.706808 17 6 0 1.658055 -1.136704 -0.396380 18 8 0 1.984793 0.000100 0.370920 19 6 0 1.657941 1.136852 -0.396409 20 1 0 0.769156 1.380327 -2.468913 21 1 0 0.769296 -1.380320 -2.468878 22 8 0 1.870328 2.222023 0.111778 23 8 0 1.870550 -2.221840 0.111835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521734 0.000000 3 C 2.546257 1.481838 0.000000 4 C 2.896669 2.487415 1.342311 0.000000 5 C 2.487415 2.896669 2.425202 1.447993 0.000000 6 C 1.481838 2.546257 2.817562 2.425202 1.342311 7 H 1.124999 2.168935 3.296592 3.688947 3.214996 8 H 2.167260 1.128176 2.121481 3.204534 3.677968 9 H 3.526889 2.190772 1.101504 2.134414 3.438748 10 H 3.995243 3.495023 2.137971 1.099982 2.185218 11 H 3.495023 3.995243 3.392383 2.185218 1.099982 12 H 2.190772 3.526889 3.918946 3.438748 2.134414 13 H 1.128176 2.167263 3.292515 3.677910 3.204499 14 H 2.168937 1.125000 2.121439 3.214962 3.688890 15 C 4.069423 4.314275 4.372783 4.238966 4.001997 16 C 4.314236 4.069408 3.914166 4.001991 4.239040 17 C 4.024820 3.569293 3.822832 4.377937 4.739033 18 O 3.570475 3.570560 4.274433 4.811910 4.811890 19 C 3.569290 4.024922 4.584741 4.738981 4.377882 20 H 4.590079 5.026899 4.951921 4.529599 4.064529 21 H 5.026861 4.590020 4.091862 4.064538 4.529724 22 O 3.777368 4.586004 5.356449 5.467067 4.842935 23 O 4.585859 3.777337 4.021297 4.843044 5.467141 6 7 8 9 10 6 C 0.000000 7 H 2.121443 0.000000 8 H 3.292564 2.887720 0.000000 9 H 3.918947 4.194819 2.512013 0.000000 10 H 3.392383 4.760490 4.127007 2.496959 0.000000 11 H 2.137971 4.135006 4.751089 4.312254 2.462180 12 H 1.101504 2.500395 4.196090 5.020238 4.312254 13 H 2.121477 1.803955 2.250224 4.196035 4.751020 14 H 3.296543 2.259700 1.803955 2.500420 4.134976 15 C 3.914223 5.128900 3.932358 5.002417 4.781913 16 C 4.372845 5.417877 3.525301 4.272290 4.421082 17 C 4.584733 5.016408 2.689790 4.059732 4.994582 18 O 4.274372 4.431217 2.732117 4.755541 5.628422 19 C 3.822803 4.475191 3.514488 5.281585 5.526566 20 H 4.091955 5.614088 4.822186 5.657385 4.953917 21 H 4.952019 6.144556 4.128030 4.259929 4.212494 22 O 4.021231 4.464466 4.192812 6.159482 6.334381 23 O 5.356425 5.474685 2.752948 3.953491 5.402258 11 12 13 14 15 11 H 0.000000 12 H 2.496959 0.000000 13 H 4.126977 2.512040 0.000000 14 H 4.760422 4.194763 2.887775 0.000000 15 C 4.421107 4.272399 3.525265 5.417934 0.000000 16 C 4.782039 5.002519 3.932229 5.128899 1.348893 17 C 5.526653 5.281576 3.514269 4.475234 2.303912 18 O 5.628404 4.755453 2.731925 4.431364 2.356480 19 C 4.994513 4.059702 2.689743 5.016555 1.497072 20 H 4.212498 4.260111 4.128065 6.144604 1.090453 21 H 4.954126 5.657539 4.822056 5.614025 2.216507 22 O 5.402101 3.953398 2.752995 5.474891 2.508818 23 O 6.334500 6.159443 4.192542 4.464477 3.505491 16 17 18 19 20 16 C 0.000000 17 C 1.497072 0.000000 18 O 2.356479 1.409905 0.000000 19 C 2.303912 2.273556 1.409905 0.000000 20 H 2.216507 3.379493 3.383408 2.268147 0.000000 21 H 1.090453 2.268147 3.383408 3.379493 2.760647 22 O 3.505491 3.403576 2.239910 1.216946 2.929334 23 O 2.508818 1.216946 2.239910 3.403576 4.566063 21 22 23 21 H 0.000000 22 O 4.566063 0.000000 23 O 2.929334 4.443863 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0950096 0.6284809 0.5376488 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.7947769508 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.946839913195E-01 A.U. after 11 cycles Convg = 0.9315D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=5.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=9.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.24D-06 Max=4.85D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.78D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=9.52D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003707 0.000006850 -0.000036184 2 6 -0.000003699 -0.000006822 -0.000036171 3 6 -0.000165305 0.000014764 0.000078405 4 6 -0.000302340 -0.000010118 0.000196549 5 6 -0.000302370 0.000010074 0.000196563 6 6 -0.000165344 -0.000014775 0.000078425 7 1 0.000015937 -0.000002152 -0.000007512 8 1 -0.000011091 0.000002031 -0.000015513 9 1 -0.000012999 0.000001048 0.000006694 10 1 -0.000030545 0.000002873 0.000030657 11 1 -0.000030547 -0.000002881 0.000030663 12 1 -0.000013006 -0.000001049 0.000006699 13 1 -0.000011099 -0.000002030 -0.000015517 14 1 0.000015932 0.000002155 -0.000007505 15 6 0.000527795 0.000013834 -0.000175863 16 6 0.000527782 -0.000013785 -0.000175857 17 6 0.000095840 0.000003702 -0.000066587 18 8 -0.000214573 -0.000000014 -0.000013486 19 6 0.000095865 -0.000003702 -0.000066597 20 1 0.000075116 -0.000015780 0.000000718 21 1 0.000075113 0.000015785 0.000000715 22 8 -0.000081343 -0.000034574 -0.000004653 23 8 -0.000081413 0.000034565 -0.000004644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527795 RMS 0.000123729 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: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 14.85794 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283951 0.760730 1.588124 2 6 0 -1.283958 -0.761000 1.588059 3 6 0 -2.054761 -1.408860 0.500881 4 6 0 -2.711564 -0.724034 -0.448545 5 6 0 -2.711605 0.723953 -0.448449 6 6 0 -2.054822 1.408691 0.501054 7 1 0 -1.686812 1.129658 2.571600 8 1 0 -0.218087 -1.125209 1.524204 9 1 0 -2.057304 -2.510196 0.519560 10 1 0 -3.277487 -1.231088 -1.243895 11 1 0 -3.277571 1.231081 -1.243721 12 1 0 -2.057424 2.510025 0.519877 13 1 0 -0.218081 1.124938 1.524222 14 1 0 -1.686896 -1.130010 2.571473 15 6 0 1.119942 0.674476 -1.715127 16 6 0 1.120010 -0.674415 -1.715110 17 6 0 1.661840 -1.136707 -0.398317 18 8 0 1.979641 0.000100 0.372723 19 6 0 1.661727 1.136856 -0.398346 20 1 0 0.797117 1.380345 -2.481045 21 1 0 0.797256 -1.380336 -2.481010 22 8 0 1.868222 2.222017 0.112270 23 8 0 1.868443 -2.221835 0.112328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521730 0.000000 3 C 2.546246 1.481828 0.000000 4 C 2.896657 2.487404 1.342306 0.000000 5 C 2.487404 2.896658 2.425194 1.447988 0.000000 6 C 1.481828 2.546246 2.817551 2.425194 1.342306 7 H 1.125002 2.168924 3.296565 3.688843 3.214886 8 H 2.167238 1.128188 2.121560 3.204701 3.678097 9 H 3.526877 2.190763 1.101498 2.134399 3.438732 10 H 3.995229 3.495010 2.137967 1.099979 2.185210 11 H 3.495010 3.995229 3.392372 2.185210 1.099979 12 H 2.190763 3.526877 3.918931 3.438732 2.134399 13 H 1.128188 2.167240 3.292529 3.678038 3.204666 14 H 2.168926 1.125003 2.121422 3.214851 3.688786 15 C 4.086270 4.330169 4.396557 4.270890 4.035799 16 C 4.330129 4.086255 3.940709 4.035791 4.270964 17 C 4.027890 3.572754 3.833503 4.393119 4.753061 18 O 3.564658 3.564743 4.275276 4.817287 4.817268 19 C 3.572751 4.027992 4.593643 4.753010 4.393066 20 H 4.612255 5.047161 4.980437 4.568404 4.107727 21 H 5.047122 4.612196 4.126317 4.107733 4.568528 22 O 3.774878 4.583949 5.359485 5.474320 4.851125 23 O 4.583804 3.774845 4.025348 4.851232 5.474393 6 7 8 9 10 6 C 0.000000 7 H 2.121426 0.000000 8 H 3.292579 2.887666 0.000000 9 H 3.918931 4.194839 2.512015 0.000000 10 H 3.392372 4.760396 4.127167 2.496945 0.000000 11 H 2.137967 4.134910 4.751206 4.312234 2.462169 12 H 1.101498 2.500467 4.196041 5.020221 4.312235 13 H 2.121557 1.803938 2.250147 4.195985 4.751136 14 H 3.296514 2.259668 1.803938 2.500493 4.134879 15 C 3.940768 5.144034 3.939854 5.023032 4.815663 16 C 4.396620 5.432201 3.533677 4.296413 4.457567 17 C 4.593636 5.016999 2.688930 4.069522 5.012072 18 O 4.275217 4.421972 2.724378 4.756057 5.636193 19 C 3.833477 4.475862 3.513806 5.289114 5.542377 20 H 4.126412 5.635775 4.832231 5.682223 4.995250 21 H 4.980535 6.164376 4.139777 4.292845 4.261017 22 O 4.025286 4.458679 4.189292 6.161939 6.343614 23 O 5.359461 5.469950 2.747652 3.957333 5.413087 11 12 13 14 15 11 H 0.000000 12 H 2.496945 0.000000 13 H 4.127137 2.512042 0.000000 14 H 4.760326 4.194782 2.887722 0.000000 15 C 4.457595 4.296525 3.533639 5.432260 0.000000 16 C 4.815790 5.023137 3.939724 5.144033 1.348891 17 C 5.542464 5.289107 3.513587 4.475905 2.303915 18 O 5.636176 4.755971 2.724186 4.422119 2.356477 19 C 5.012006 4.069497 2.688882 5.017148 1.497076 20 H 4.261024 4.293030 4.139810 6.164425 1.090458 21 H 4.995458 5.682378 4.832100 5.635713 2.216518 22 O 5.412934 3.957245 2.747700 5.470158 2.508822 23 O 6.343733 6.161900 4.189023 4.458689 3.505490 16 17 18 19 20 16 C 0.000000 17 C 1.497076 0.000000 18 O 2.356476 1.409904 0.000000 19 C 2.303915 2.273562 1.409904 0.000000 20 H 2.216519 3.379505 3.383405 2.268143 0.000000 21 H 1.090458 2.268143 3.383405 3.379505 2.760681 22 O 3.505490 3.403574 2.239903 1.216941 2.929328 23 O 2.508822 1.216941 2.239903 3.403575 4.566073 21 22 23 21 H 0.000000 22 O 4.566072 0.000000 23 O 2.929328 4.443852 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949352 0.6255598 0.5355291 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.5320238291 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.947643710391E-01 A.U. after 12 cycles Convg = 0.2901D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.22D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=5.55D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.40D-04 Max=9.50D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.23D-06 Max=4.80D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.71D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=9.50D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000511 0.000007002 -0.000037052 2 6 -0.000000505 -0.000006972 -0.000037041 3 6 -0.000152375 0.000015189 0.000071956 4 6 -0.000280428 -0.000010428 0.000186146 5 6 -0.000280461 0.000010385 0.000186156 6 6 -0.000152422 -0.000015198 0.000071983 7 1 0.000015574 -0.000002198 -0.000008169 8 1 -0.000011086 0.000002052 -0.000014741 9 1 -0.000011915 0.000001082 0.000006157 10 1 -0.000027940 0.000002958 0.000029644 11 1 -0.000027947 -0.000002967 0.000029652 12 1 -0.000011927 -0.000001082 0.000006163 13 1 -0.000011095 -0.000002049 -0.000014746 14 1 0.000015570 0.000002200 -0.000008162 15 6 0.000496291 0.000013994 -0.000156274 16 6 0.000496266 -0.000013948 -0.000156264 17 6 0.000087154 0.000003375 -0.000063021 18 8 -0.000207142 -0.000000015 -0.000021672 19 6 0.000087174 -0.000003376 -0.000063029 20 1 0.000071203 -0.000015953 0.000003499 21 1 0.000071194 0.000015958 0.000003498 22 8 -0.000082298 -0.000035262 -0.000007347 23 8 -0.000082372 0.000035253 -0.000007338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496291 RMS 0.000115917 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: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 15.12328 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283759 0.760729 1.586822 2 6 0 -1.283765 -0.760998 1.586757 3 6 0 -2.060672 -1.408855 0.503946 4 6 0 -2.723079 -0.724033 -0.441576 5 6 0 -2.723121 0.723950 -0.441479 6 6 0 -2.060736 1.408685 0.504120 7 1 0 -1.681110 1.129641 2.572546 8 1 0 -0.218239 -1.125173 1.517027 9 1 0 -2.062921 -2.510188 0.522496 10 1 0 -3.293495 -1.231084 -1.233707 11 1 0 -3.293582 1.231074 -1.233532 12 1 0 -2.063045 2.510016 0.522815 13 1 0 -0.218234 1.124904 1.517042 14 1 0 -1.681196 -1.129992 2.572419 15 6 0 1.139012 0.674476 -1.723271 16 6 0 1.139080 -0.674413 -1.723254 17 6 0 1.665547 -1.136710 -0.400242 18 8 0 1.974348 0.000100 0.374441 19 6 0 1.665434 1.136859 -0.400271 20 1 0 0.825241 1.380363 -2.492934 21 1 0 0.825379 -1.380351 -2.492898 22 8 0 1.865954 2.222011 0.112729 23 8 0 1.866172 -2.221829 0.112787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521727 0.000000 3 C 2.546235 1.481818 0.000000 4 C 2.896646 2.487393 1.342302 0.000000 5 C 2.487393 2.896646 2.425186 1.447983 0.000000 6 C 1.481818 2.546235 2.817541 2.425186 1.342302 7 H 1.125005 2.168912 3.296534 3.688731 3.214766 8 H 2.167218 1.128199 2.121644 3.204882 3.678239 9 H 3.526866 2.190754 1.101492 2.134384 3.438715 10 H 3.995215 3.494998 2.137964 1.099976 2.185203 11 H 3.494998 3.995215 3.392362 2.185203 1.099976 12 H 2.190754 3.526866 3.918917 3.438716 2.134384 13 H 1.128200 2.167220 3.292549 3.678179 3.204845 14 H 2.168913 1.125006 2.121403 3.214730 3.688671 15 C 4.102923 4.345886 4.420265 4.302827 4.069584 16 C 4.345846 4.102907 3.967144 4.069574 4.302902 17 C 4.030769 3.575999 3.843999 4.408180 4.766987 18 O 3.558607 3.558691 4.275899 4.822455 4.822437 19 C 3.575996 4.030871 4.602406 4.766936 4.408130 20 H 4.634245 5.067268 5.008943 4.607290 4.150930 21 H 5.067228 4.634186 4.160670 4.150932 4.607413 22 O 3.772132 4.581685 5.362335 5.481391 4.859109 23 O 4.581539 3.772098 4.029148 4.859212 5.481464 6 7 8 9 10 6 C 0.000000 7 H 2.121407 0.000000 8 H 3.292600 2.887611 0.000000 9 H 3.918917 4.194859 2.512014 0.000000 10 H 3.392362 4.760291 4.127343 2.496932 0.000000 11 H 2.137964 4.134802 4.751338 4.312216 2.462158 12 H 1.101492 2.500542 4.195995 5.020204 4.312216 13 H 2.121640 1.803917 2.250077 4.195937 4.751266 14 H 3.296482 2.259633 1.803918 2.500568 4.134770 15 C 3.967206 5.158906 3.947202 5.043603 4.849532 16 C 4.420330 5.446281 3.541881 4.320448 4.494136 17 C 4.602401 5.017363 2.687880 4.079137 5.029480 18 O 4.275843 4.412471 2.716464 4.756365 5.643768 19 C 3.843977 4.476277 3.512983 5.296517 5.558125 20 H 4.160769 5.657185 4.842143 5.707073 5.036794 21 H 5.009042 6.183953 4.151356 4.325669 4.309637 22 O 4.029091 4.452599 4.185637 6.164226 6.352690 23 O 5.362311 5.464977 2.742137 3.960907 5.423724 11 12 13 14 15 11 H 0.000000 12 H 2.496932 0.000000 13 H 4.127311 2.512042 0.000000 14 H 4.760219 4.194800 2.887669 0.000000 15 C 4.494168 4.320566 3.541841 5.446342 0.000000 16 C 4.849660 5.043711 3.947070 5.158906 1.348889 17 C 5.558213 5.296513 3.512763 4.476320 2.303919 18 O 5.643754 4.756284 2.716273 4.412620 2.356473 19 C 5.029418 4.079119 2.687832 5.017513 1.497080 20 H 4.309650 4.325859 4.151386 6.184004 1.090463 21 H 5.037002 5.707230 4.842009 5.657123 2.216530 22 O 5.423577 3.960827 2.742185 5.465187 2.508825 23 O 6.352809 6.164190 4.185368 4.452608 3.505489 16 17 18 19 20 16 C 0.000000 17 C 1.497080 0.000000 18 O 2.356473 1.409904 0.000000 19 C 2.303919 2.273570 1.409904 0.000000 20 H 2.216530 3.379516 3.383402 2.268139 0.000000 21 H 1.090463 2.268139 3.383401 3.379516 2.760713 22 O 3.505489 3.403573 2.239896 1.216935 2.929323 23 O 2.508825 1.216935 2.239896 3.403574 4.566082 21 22 23 21 H 0.000000 22 O 4.566081 0.000000 23 O 2.929322 4.443841 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949330 0.6227007 0.5334344 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.2771892669 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.948395353990E-01 A.U. after 12 cycles Convg = 0.2966D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.24D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=5.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.43D-04 Max=9.55D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=4.74D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.68D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.58 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 0.000001291 0.000007089 -0.000036954 2 6 0.000001307 -0.000007053 -0.000036944 3 6 -0.000140830 0.000015481 0.000066323 4 6 -0.000259834 -0.000010650 0.000176153 5 6 -0.000259872 0.000010609 0.000176167 6 6 -0.000140881 -0.000015488 0.000066356 7 1 0.000015048 -0.000002226 -0.000008654 8 1 -0.000011097 0.000002052 -0.000013892 9 1 -0.000010967 0.000001105 0.000005692 10 1 -0.000025487 0.000003016 0.000028586 11 1 -0.000025489 -0.000003026 0.000028593 12 1 -0.000010975 -0.000001106 0.000005698 13 1 -0.000011109 -0.000002050 -0.000013896 14 1 0.000015044 0.000002228 -0.000008646 15 6 0.000466972 0.000014150 -0.000138369 16 6 0.000466959 -0.000014106 -0.000138364 17 6 0.000079533 0.000003063 -0.000059978 18 8 -0.000199398 -0.000000012 -0.000029522 19 6 0.000079560 -0.000003070 -0.000059983 20 1 0.000067506 -0.000016118 0.000006073 21 1 0.000067500 0.000016121 0.000006069 22 8 -0.000082355 -0.000035915 -0.000010258 23 8 -0.000082429 0.000035907 -0.000010250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466972 RMS 0.000108683 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: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 15.38863 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283495 0.760728 1.585459 2 6 0 -1.283501 -0.760996 1.585395 3 6 0 -2.066504 -1.408850 0.506996 4 6 0 -2.734520 -0.724031 -0.434568 5 6 0 -2.734564 0.723947 -0.434470 6 6 0 -2.066570 1.408680 0.507172 7 1 0 -1.675317 1.129622 2.573405 8 1 0 -0.218354 -1.125141 1.509785 9 1 0 -2.068451 -2.510180 0.525409 10 1 0 -3.309432 -1.231080 -1.223439 11 1 0 -3.309522 1.231068 -1.223262 12 1 0 -2.068580 2.510008 0.525731 13 1 0 -0.218351 1.124874 1.509798 14 1 0 -1.675403 -1.129972 2.573279 15 6 0 1.158164 0.674476 -1.731264 16 6 0 1.158231 -0.674412 -1.731246 17 6 0 1.669188 -1.136714 -0.402166 18 8 0 1.968931 0.000099 0.376060 19 6 0 1.669076 1.136864 -0.402196 20 1 0 0.853531 1.380379 -2.504580 21 1 0 0.853668 -1.380365 -2.504545 22 8 0 1.863538 2.222005 0.113139 23 8 0 1.863754 -2.221824 0.113198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521724 0.000000 3 C 2.546224 1.481807 0.000000 4 C 2.896635 2.487382 1.342298 0.000000 5 C 2.487382 2.896635 2.425178 1.447979 0.000000 6 C 1.481807 2.546224 2.817531 2.425178 1.342298 7 H 1.125009 2.168898 3.296500 3.688610 3.214637 8 H 2.167200 1.128210 2.121729 3.205072 3.678392 9 H 3.526855 2.190745 1.101486 2.134369 3.438700 10 H 3.995201 3.494985 2.137961 1.099973 2.185195 11 H 3.494985 3.995201 3.392352 2.185195 1.099973 12 H 2.190745 3.526854 3.918904 3.438700 2.134369 13 H 1.128211 2.167202 3.292574 3.678331 3.205035 14 H 2.168900 1.125009 2.121381 3.214600 3.688549 15 C 4.119440 4.361482 4.443933 4.334770 4.103346 16 C 4.361443 4.119424 3.993500 4.103333 4.334845 17 C 4.033519 3.579097 3.854351 4.423121 4.780809 18 O 3.552390 3.552474 4.276332 4.827415 4.827399 19 C 3.579096 4.033621 4.611057 4.780757 4.423075 20 H 4.656100 5.087267 5.037459 4.646247 4.194125 21 H 5.087226 4.656040 4.194948 4.194123 4.646369 22 O 3.769201 4.579267 5.365022 5.488283 4.866888 23 O 4.579121 3.769164 4.032732 4.866986 5.488355 6 7 8 9 10 6 C 0.000000 7 H 2.121385 0.000000 8 H 3.292626 2.887557 0.000000 9 H 3.918904 4.194878 2.512009 0.000000 10 H 3.392353 4.760176 4.127530 2.496919 0.000000 11 H 2.137961 4.134683 4.751483 4.312197 2.462148 12 H 1.101486 2.500619 4.195951 5.020188 4.312198 13 H 2.121726 1.803894 2.250016 4.195893 4.751409 14 H 3.296448 2.259594 1.803894 2.500646 4.134651 15 C 3.993565 5.173581 3.954468 5.064153 4.883487 16 C 4.443999 5.460178 3.549989 4.344423 4.530757 17 C 4.611054 5.017570 2.686727 4.088611 5.046786 18 O 4.276279 4.402804 2.708452 4.756496 5.651134 19 C 3.854334 4.476518 3.512083 5.303818 5.573791 20 H 4.195050 5.678370 4.851979 5.731952 5.078514 21 H 5.037559 6.203335 4.162837 4.358426 4.358316 22 O 4.032680 4.446313 4.181899 6.166367 6.361593 23 O 5.365000 5.459838 2.736484 3.964253 5.434154 11 12 13 14 15 11 H 0.000000 12 H 2.496919 0.000000 13 H 4.127498 2.512037 0.000000 14 H 4.760103 4.194818 2.887616 0.000000 15 C 4.530792 4.344546 3.549948 5.460240 0.000000 16 C 4.883617 5.064265 3.954336 5.173582 1.348888 17 C 5.573880 5.303818 3.511864 4.476561 2.303922 18 O 5.651122 4.756421 2.708262 4.402953 2.356468 19 C 5.046729 4.088600 2.686679 5.017722 1.497082 20 H 4.358335 4.358621 4.162865 6.203388 1.090468 21 H 5.078722 5.732111 4.851845 5.678308 2.216541 22 O 5.434011 3.964181 2.736533 5.460050 2.508829 23 O 6.361711 6.166333 4.181632 4.446321 3.505488 16 17 18 19 20 16 C 0.000000 17 C 1.497082 0.000000 18 O 2.356468 1.409903 0.000000 19 C 2.303922 2.273578 1.409904 0.000000 20 H 2.216541 3.379527 3.383398 2.268135 0.000000 21 H 1.090468 2.268135 3.383398 3.379527 2.760744 22 O 3.505488 3.403573 2.239889 1.216930 2.929318 23 O 2.508829 1.216930 2.239889 3.403574 4.566090 21 22 23 21 H 0.000000 22 O 4.566090 0.000000 23 O 2.929318 4.443830 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949991 0.6198940 0.5313593 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0291069842 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.949098477012E-01 A.U. after 11 cycles Convg = 0.8724D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.25D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=5.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.45D-04 Max=9.60D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.20D-06 Max=4.69D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.63D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.42D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001899 0.000007112 -0.000035990 2 6 0.000001926 -0.000007076 -0.000035983 3 6 -0.000130523 0.000015623 0.000061432 4 6 -0.000240545 -0.000010760 0.000166524 5 6 -0.000240583 0.000010721 0.000166536 6 6 -0.000130568 -0.000015627 0.000061460 7 1 0.000014381 -0.000002233 -0.000008971 8 1 -0.000011105 0.000002039 -0.000012986 9 1 -0.000010129 0.000001117 0.000005290 10 1 -0.000023186 0.000003045 0.000027475 11 1 -0.000023185 -0.000003054 0.000027478 12 1 -0.000010131 -0.000001118 0.000005293 13 1 -0.000011115 -0.000002035 -0.000012987 14 1 0.000014381 0.000002235 -0.000008965 15 6 0.000439683 0.000014297 -0.000122009 16 6 0.000439685 -0.000014259 -0.000122008 17 6 0.000072820 0.000002752 -0.000057390 18 8 -0.000191364 -0.000000010 -0.000037046 19 6 0.000072848 -0.000002764 -0.000057392 20 1 0.000064019 -0.000016272 0.000008449 21 1 0.000064016 0.000016276 0.000008446 22 8 -0.000081579 -0.000036543 -0.000013331 23 8 -0.000081644 0.000036537 -0.000013327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439685 RMS 0.000101977 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: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 15.65397 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283204 0.760727 1.584068 2 6 0 -1.283209 -0.760993 1.584004 3 6 0 -2.072272 -1.408846 0.510044 4 6 0 -2.745875 -0.724030 -0.427528 5 6 0 -2.745920 0.723945 -0.427430 6 6 0 -2.072340 1.408676 0.510220 7 1 0 -1.669500 1.129601 2.574200 8 1 0 -0.218475 -1.125112 1.502535 9 1 0 -2.073912 -2.510173 0.528313 10 1 0 -3.325263 -1.231076 -1.213114 11 1 0 -3.325355 1.231061 -1.212937 12 1 0 -2.074045 2.510000 0.528636 13 1 0 -0.218474 1.124849 1.502548 14 1 0 -1.669585 -1.129951 2.574073 15 6 0 1.177404 0.674476 -1.739109 16 6 0 1.177470 -0.674410 -1.739092 17 6 0 1.672776 -1.136719 -0.404100 18 8 0 1.963406 0.000099 0.377570 19 6 0 1.672666 1.136868 -0.404130 20 1 0 0.881991 1.380395 -2.515987 21 1 0 0.882127 -1.380378 -2.515952 22 8 0 1.860993 2.222000 0.113488 23 8 0 1.861207 -2.221819 0.113546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521720 0.000000 3 C 2.546213 1.481797 0.000000 4 C 2.896623 2.487371 1.342295 0.000000 5 C 2.487371 2.896624 2.425171 1.447975 0.000000 6 C 1.481797 2.546213 2.817521 2.425171 1.342295 7 H 1.125012 2.168883 3.296464 3.688482 3.214501 8 H 2.167184 1.128219 2.121817 3.205271 3.678553 9 H 3.526843 2.190736 1.101480 2.134355 3.438685 10 H 3.995187 3.494973 2.137958 1.099970 2.185188 11 H 3.494973 3.995187 3.392343 2.185188 1.099970 12 H 2.190736 3.526843 3.918891 3.438685 2.134355 13 H 1.128220 2.167187 3.292604 3.678492 3.205233 14 H 2.168885 1.125013 2.121357 3.214464 3.688421 15 C 4.135884 4.377016 4.467584 4.366713 4.137078 16 C 4.376977 4.135868 4.019804 4.137064 4.366788 17 C 4.036203 3.582119 3.864595 4.437943 4.794527 18 O 3.546078 3.546160 4.276607 4.832170 4.832155 19 C 3.582120 4.036304 4.619624 4.794475 4.437899 20 H 4.677875 5.107208 5.066005 4.685262 4.237303 21 H 5.107167 4.677815 4.229176 4.237299 4.685384 22 O 3.766152 4.576753 5.367575 5.494999 4.874464 23 O 4.576608 3.766113 4.036135 4.874560 5.495070 6 7 8 9 10 6 C 0.000000 7 H 2.121361 0.000000 8 H 3.292656 2.887502 0.000000 9 H 3.918891 4.194896 2.512001 0.000000 10 H 3.392343 4.760052 4.127725 2.496906 0.000000 11 H 2.137958 4.134556 4.751636 4.312180 2.462138 12 H 1.101480 2.500698 4.195910 5.020173 4.312180 13 H 2.121813 1.803867 2.249961 4.195851 4.751563 14 H 3.296411 2.259551 1.803868 2.500726 4.134524 15 C 4.019871 5.188124 3.961724 5.084707 4.917501 16 C 4.467652 5.473954 3.558081 4.368367 4.567399 17 C 4.619622 5.017697 2.685558 4.097980 5.063972 18 O 4.276556 4.393059 2.700417 4.756482 5.658276 19 C 3.864581 4.476670 3.511174 5.311045 5.589357 20 H 4.229280 5.699387 4.861802 5.756879 5.120377 21 H 5.066105 6.222575 4.174293 4.391145 4.407018 22 O 4.036087 4.439912 4.178133 6.168388 6.370311 23 O 5.367554 5.454606 2.730775 3.967409 5.444361 11 12 13 14 15 11 H 0.000000 12 H 2.496906 0.000000 13 H 4.127693 2.512029 0.000000 14 H 4.759979 4.194836 2.887562 0.000000 15 C 4.567437 4.368493 3.558041 5.474016 0.000000 16 C 4.917631 5.084821 3.961593 5.188124 1.348887 17 C 5.589447 5.311048 3.510958 4.476711 2.303925 18 O 5.658266 4.756410 2.700230 4.393207 2.356462 19 C 5.063917 4.097974 2.685512 5.017849 1.497084 20 H 4.407041 4.391342 4.174321 6.222628 1.090472 21 H 5.120583 5.757040 4.861669 5.699325 2.216552 22 O 5.444223 3.967343 2.730826 5.454818 2.508832 23 O 6.370429 6.168356 4.177869 4.439917 3.505488 16 17 18 19 20 16 C 0.000000 17 C 1.497084 0.000000 18 O 2.356462 1.409903 0.000000 19 C 2.303925 2.273587 1.409904 0.000000 20 H 2.216552 3.379538 3.383393 2.268130 0.000000 21 H 1.090472 2.268130 3.383393 3.379537 2.760774 22 O 3.505488 3.403574 2.239882 1.216925 2.929314 23 O 2.508832 1.216925 2.239882 3.403574 4.566099 21 22 23 21 H 0.000000 22 O 4.566099 0.000000 23 O 2.929314 4.443819 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0951296 0.6171299 0.5292979 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.7865697383 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.949756406212E-01 A.U. after 11 cycles Convg = 0.8780D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.26D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.63D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.48D-04 Max=9.65D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.18D-06 Max=4.63D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.59D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.38D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001549 0.000007074 -0.000034315 2 6 0.000001577 -0.000007040 -0.000034314 3 6 -0.000121297 0.000015615 0.000057187 4 6 -0.000222531 -0.000010770 0.000157244 5 6 -0.000222564 0.000010731 0.000157252 6 6 -0.000121341 -0.000015617 0.000057208 7 1 0.000013595 -0.000002220 -0.000009126 8 1 -0.000011090 0.000002010 -0.000012035 9 1 -0.000009375 0.000001119 0.000004933 10 1 -0.000021047 0.000003045 0.000026310 11 1 -0.000021049 -0.000003052 0.000026313 12 1 -0.000009382 -0.000001119 0.000004936 13 1 -0.000011095 -0.000002005 -0.000012037 14 1 0.000013597 0.000002223 -0.000009126 15 6 0.000414241 0.000014437 -0.000107050 16 6 0.000414225 -0.000014404 -0.000107043 17 6 0.000066943 0.000002478 -0.000055183 18 8 -0.000183127 -0.000000014 -0.000044239 19 6 0.000066962 -0.000002487 -0.000055185 20 1 0.000060730 -0.000016417 0.000010645 21 1 0.000060727 0.000016422 0.000010642 22 8 -0.000080095 -0.000037129 -0.000016510 23 8 -0.000080152 0.000037119 -0.000016507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414241 RMS 0.000095752 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: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 15.91932 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282928 0.760726 1.582681 2 6 0 -1.282932 -0.760991 1.582617 3 6 0 -2.077991 -1.408841 0.513102 4 6 0 -2.757133 -0.724029 -0.420463 5 6 0 -2.757179 0.723942 -0.420365 6 6 0 -2.078062 1.408671 0.513279 7 1 0 -1.663726 1.129579 2.574952 8 1 0 -0.218642 -1.125087 1.495335 9 1 0 -2.079321 -2.510166 0.531220 10 1 0 -3.340957 -1.231073 -1.202756 11 1 0 -3.341051 1.231055 -1.202577 12 1 0 -2.079459 2.509993 0.531544 13 1 0 -0.218643 1.124827 1.495347 14 1 0 -1.663810 -1.129928 2.574826 15 6 0 1.196739 0.674477 -1.746813 16 6 0 1.196804 -0.674409 -1.746795 17 6 0 1.676327 -1.136723 -0.406054 18 8 0 1.957789 0.000098 0.378958 19 6 0 1.676217 1.136872 -0.406084 20 1 0 0.910625 1.380411 -2.527157 21 1 0 0.910760 -1.380391 -2.527121 22 8 0 1.858336 2.221994 0.113760 23 8 0 1.858548 -2.221814 0.113819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521717 0.000000 3 C 2.546203 1.481786 0.000000 4 C 2.896612 2.487361 1.342291 0.000000 5 C 2.487360 2.896613 2.425164 1.447971 0.000000 6 C 1.481786 2.546203 2.817512 2.425164 1.342291 7 H 1.125016 2.168868 3.296425 3.688348 3.214359 8 H 2.167170 1.128228 2.121904 3.205474 3.678720 9 H 3.526833 2.190727 1.101474 2.134342 3.438671 10 H 3.995173 3.494960 2.137955 1.099967 2.185181 11 H 3.494960 3.995173 3.392334 2.185181 1.099967 12 H 2.190727 3.526832 3.918878 3.438671 2.134342 13 H 1.128229 2.167173 3.292637 3.678658 3.205437 14 H 2.168870 1.125016 2.121331 3.214322 3.688287 15 C 4.152315 4.392544 4.491245 4.398650 4.170776 16 C 4.392505 4.152298 4.046086 4.170760 4.398725 17 C 4.038882 3.585136 3.874764 4.452649 4.808144 18 O 3.539739 3.539820 4.276754 4.836726 4.836712 19 C 3.585138 4.038983 4.628136 4.808092 4.452608 20 H 4.699623 5.127137 5.094598 4.724328 4.280457 21 H 5.127097 4.699563 4.263378 4.280450 4.724448 22 O 3.763054 4.574200 5.370019 5.501545 4.881846 23 O 4.574055 3.763013 4.039392 4.881939 5.501615 6 7 8 9 10 6 C 0.000000 7 H 2.121335 0.000000 8 H 3.292690 2.887448 0.000000 9 H 3.918878 4.194914 2.511989 0.000000 10 H 3.392334 4.759922 4.127927 2.496893 0.000000 11 H 2.137955 4.134422 4.751797 4.312163 2.462128 12 H 1.101474 2.500779 4.195872 5.020159 4.312163 13 H 2.121900 1.803839 2.249914 4.195812 4.751723 14 H 3.296371 2.259506 1.803840 2.500806 4.134390 15 C 4.046156 5.202599 3.969037 5.105287 4.951545 16 C 4.491315 5.487669 3.566231 4.392307 4.604034 17 C 4.628136 5.017816 2.684459 4.107276 5.081021 18 O 4.276705 4.383319 2.692432 4.756350 5.665184 19 C 3.874753 4.476813 3.510319 5.318223 5.604810 20 H 4.263485 5.720290 4.871673 5.781872 5.162348 21 H 5.094699 6.241721 4.185795 4.423848 4.455708 22 O 4.039348 4.433482 4.174390 6.170312 6.378835 23 O 5.369999 5.449351 2.725090 3.970414 5.454337 11 12 13 14 15 11 H 0.000000 12 H 2.496894 0.000000 13 H 4.127894 2.512018 0.000000 14 H 4.759848 4.194853 2.887508 0.000000 15 C 4.604076 4.392437 3.566191 5.487730 0.000000 16 C 4.951677 5.105404 3.968908 5.202598 1.348886 17 C 5.604900 5.318229 3.510106 4.476852 2.303928 18 O 5.665176 4.756283 2.692247 4.383466 2.356456 19 C 5.080970 4.107276 2.684414 5.017967 1.497085 20 H 4.455735 4.424050 4.185822 6.241775 1.090477 21 H 5.162554 5.782036 4.871542 5.720228 2.216562 22 O 5.454203 3.970355 2.725142 5.449563 2.508835 23 O 6.378953 6.170283 4.174129 4.433484 3.505488 16 17 18 19 20 16 C 0.000000 17 C 1.497085 0.000000 18 O 2.356456 1.409903 0.000000 19 C 2.303928 2.273596 1.409904 0.000000 20 H 2.216562 3.379548 3.383388 2.268126 0.000000 21 H 1.090477 2.268126 3.383388 3.379548 2.760802 22 O 3.505487 3.403574 2.239876 1.216920 2.929311 23 O 2.508835 1.216920 2.239875 3.403574 4.566107 21 22 23 21 H 0.000000 22 O 4.566107 0.000000 23 O 2.929310 4.443808 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0953209 0.6143988 0.5272446 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5483883935 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.950372202068E-01 A.U. after 11 cycles Convg = 0.8361D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.27D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.66D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.50D-04 Max=9.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.91D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.16D-06 Max=4.56D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.54D-07 Max=9.54D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.33D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000482 0.000006977 -0.000032096 2 6 0.000000510 -0.000006941 -0.000032096 3 6 -0.000113033 0.000015464 0.000053504 4 6 -0.000205736 -0.000010674 0.000148282 5 6 -0.000205765 0.000010637 0.000148288 6 6 -0.000113081 -0.000015464 0.000053528 7 1 0.000012729 -0.000002188 -0.000009142 8 1 -0.000011032 0.000001967 -0.000011073 9 1 -0.000008715 0.000001110 0.000004626 10 1 -0.000019072 0.000003015 0.000025100 11 1 -0.000019074 -0.000003023 0.000025104 12 1 -0.000008721 -0.000001109 0.000004629 13 1 -0.000011039 -0.000001961 -0.000011072 14 1 0.000012732 0.000002191 -0.000009139 15 6 0.000390452 0.000014571 -0.000093352 16 6 0.000390448 -0.000014539 -0.000093351 17 6 0.000061792 0.000002219 -0.000053306 18 8 -0.000174817 -0.000000014 -0.000051056 19 6 0.000061815 -0.000002227 -0.000053314 20 1 0.000057615 -0.000016554 0.000012675 21 1 0.000057609 0.000016556 0.000012673 22 8 -0.000078022 -0.000037680 -0.000019703 23 8 -0.000078075 0.000037667 -0.000019706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390452 RMS 0.000089973 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: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 16.18467 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282705 0.760726 1.581326 2 6 0 -1.282708 -0.760988 1.581262 3 6 0 -2.083677 -1.408837 0.516180 4 6 0 -2.768285 -0.724028 -0.413382 5 6 0 -2.768332 0.723939 -0.413284 6 6 0 -2.083751 1.408667 0.516358 7 1 0 -1.658053 1.129556 2.575684 8 1 0 -0.218889 -1.125064 1.488232 9 1 0 -2.084698 -2.510159 0.534143 10 1 0 -3.356486 -1.231069 -1.192386 11 1 0 -3.356582 1.231048 -1.192207 12 1 0 -2.084841 2.509986 0.534469 13 1 0 -0.218894 1.124809 1.488244 14 1 0 -1.658135 -1.129904 2.575559 15 6 0 1.216175 0.674477 -1.754380 16 6 0 1.216240 -0.674408 -1.754362 17 6 0 1.679851 -1.136728 -0.408037 18 8 0 1.952094 0.000098 0.380213 19 6 0 1.679743 1.136877 -0.408067 20 1 0 0.939435 1.380425 -2.538091 21 1 0 0.939569 -1.380403 -2.538055 22 8 0 1.855585 2.221988 0.113943 23 8 0 1.855795 -2.221809 0.114002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521714 0.000000 3 C 2.546192 1.481776 0.000000 4 C 2.896602 2.487350 1.342288 0.000000 5 C 2.487350 2.896602 2.425158 1.447967 0.000000 6 C 1.481776 2.546192 2.817504 2.425158 1.342288 7 H 1.125020 2.168852 3.296385 3.688212 3.214215 8 H 2.167158 1.128235 2.121991 3.205680 3.678890 9 H 3.526822 2.190718 1.101469 2.134328 3.438657 10 H 3.995159 3.494947 2.137953 1.099963 2.185174 11 H 3.494947 3.995159 3.392325 2.185174 1.099963 12 H 2.190718 3.526821 3.918866 3.438657 2.134328 13 H 1.128236 2.167160 3.292672 3.678828 3.205642 14 H 2.168854 1.125020 2.121304 3.214177 3.688150 15 C 4.168786 4.408115 4.514938 4.430577 4.204436 16 C 4.408078 4.168767 4.072370 4.204417 4.430653 17 C 4.041613 3.588209 3.884889 4.467243 4.821664 18 O 3.533434 3.533513 4.276802 4.841088 4.841075 19 C 3.588213 4.041712 4.636617 4.821612 4.467204 20 H 4.721391 5.147100 5.123257 4.763434 4.323577 21 H 5.147061 4.721330 4.297578 4.323568 4.763553 22 O 3.759969 4.571658 5.372381 5.507927 4.889042 23 O 4.571514 3.759927 4.042538 4.889131 5.507996 6 7 8 9 10 6 C 0.000000 7 H 2.121308 0.000000 8 H 3.292725 2.887396 0.000000 9 H 3.918866 4.194930 2.511975 0.000000 10 H 3.392325 4.759788 4.128131 2.496881 0.000000 11 H 2.137953 4.134284 4.751961 4.312146 2.462118 12 H 1.101469 2.500860 4.195835 5.020145 4.312146 13 H 2.121987 1.803810 2.249873 4.195775 4.751886 14 H 3.296331 2.259460 1.803810 2.500887 4.134252 15 C 4.072443 5.217062 3.976466 5.125915 4.985596 16 C 4.515010 5.501377 3.574507 4.416269 4.640637 17 C 4.636619 5.017991 2.683502 4.116533 5.097920 18 O 4.276757 4.373663 2.684560 4.756130 5.671848 19 C 3.884883 4.477019 3.509576 5.325377 5.620136 20 H 4.297687 5.741130 4.881646 5.806948 5.204398 21 H 5.123359 6.260819 4.197405 4.456561 4.504354 22 O 4.042499 4.427102 4.170716 6.172165 6.387158 23 O 5.372362 5.444139 2.719498 3.973305 5.464073 11 12 13 14 15 11 H 0.000000 12 H 2.496881 0.000000 13 H 4.128098 2.512004 0.000000 14 H 4.759714 4.194869 2.887456 0.000000 15 C 4.640681 4.416404 3.574468 5.501438 0.000000 16 C 4.985728 5.126036 3.976340 5.217060 1.348886 17 C 5.620227 5.325387 3.509367 4.477057 2.303931 18 O 5.671842 4.756068 2.684380 4.373809 2.356449 19 C 5.097873 4.116539 2.683460 5.018141 1.497086 20 H 4.504385 4.456768 4.197432 6.260873 1.090482 21 H 5.204604 5.807115 4.881516 5.741068 2.216572 22 O 5.463944 3.973253 2.719552 5.444351 2.508837 23 O 6.387275 6.172138 4.170459 4.427101 3.505487 16 17 18 19 20 16 C 0.000000 17 C 1.497086 0.000000 18 O 2.356449 1.409903 0.000000 19 C 2.303931 2.273605 1.409903 0.000000 20 H 2.216572 3.379557 3.383383 2.268121 0.000000 21 H 1.090482 2.268121 3.383383 3.379557 2.760829 22 O 3.505487 3.403575 2.239869 1.216915 2.929308 23 O 2.508837 1.216915 2.239869 3.403575 4.566115 21 22 23 21 H 0.000000 22 O 4.566115 0.000000 23 O 2.929308 4.443798 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0955696 0.6116923 0.5251943 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.3134699035 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.950948697051E-01 A.U. after 11 cycles Convg = 0.8445D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.52D-04 Max=9.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=4.49D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.49D-07 Max=9.52D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.28D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001069 0.000006830 -0.000029501 2 6 -0.000001039 -0.000006794 -0.000029500 3 6 -0.000105601 0.000015184 0.000050309 4 6 -0.000190121 -0.000010483 0.000139637 5 6 -0.000190152 0.000010448 0.000139642 6 6 -0.000105643 -0.000015182 0.000050329 7 1 0.000011819 -0.000002139 -0.000009036 8 1 -0.000010933 0.000001914 -0.000010120 9 1 -0.000008127 0.000001091 0.000004357 10 1 -0.000017259 0.000002959 0.000023857 11 1 -0.000017260 -0.000002967 0.000023860 12 1 -0.000008134 -0.000001091 0.000004361 13 1 -0.000010938 -0.000001907 -0.000010120 14 1 0.000011823 0.000002142 -0.000009036 15 6 0.000368187 0.000014693 -0.000080793 16 6 0.000368180 -0.000014664 -0.000080790 17 6 0.000057261 0.000002000 -0.000051682 18 8 -0.000166534 -0.000000013 -0.000057463 19 6 0.000057279 -0.000002012 -0.000051682 20 1 0.000054656 -0.000016679 0.000014549 21 1 0.000054651 0.000016682 0.000014546 22 8 -0.000075498 -0.000038168 -0.000022860 23 8 -0.000075546 0.000038156 -0.000022862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368187 RMS 0.000084604 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: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 16.45001 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282567 0.760725 1.580029 2 6 0 -1.282567 -0.760986 1.579964 3 6 0 -2.089345 -1.408833 0.519288 4 6 0 -2.779324 -0.724027 -0.406291 5 6 0 -2.779373 0.723937 -0.406192 6 6 0 -2.089421 1.408662 0.519467 7 1 0 -1.652529 1.129532 2.576416 8 1 0 -0.219246 -1.125043 1.481268 9 1 0 -2.090059 -2.510152 0.537092 10 1 0 -3.371826 -1.231066 -1.182026 11 1 0 -3.371925 1.231042 -1.181845 12 1 0 -2.090206 2.509979 0.537420 13 1 0 -0.219254 1.124793 1.481280 14 1 0 -1.652609 -1.129880 2.576290 15 6 0 1.235717 0.674478 -1.761812 16 6 0 1.235781 -0.674408 -1.761794 17 6 0 1.683360 -1.136733 -0.410056 18 8 0 1.946334 0.000097 0.381327 19 6 0 1.683252 1.136882 -0.410086 20 1 0 0.968422 1.380439 -2.548789 21 1 0 0.968554 -1.380415 -2.548753 22 8 0 1.852756 2.221982 0.114027 23 8 0 1.852965 -2.221804 0.114086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521711 0.000000 3 C 2.546182 1.481765 0.000000 4 C 2.896591 2.487340 1.342285 0.000000 5 C 2.487339 2.896591 2.425151 1.447964 0.000000 6 C 1.481765 2.546182 2.817495 2.425151 1.342285 7 H 1.125023 2.168835 3.296343 3.688075 3.214069 8 H 2.167147 1.128242 2.122077 3.205884 3.679060 9 H 3.526811 2.190709 1.101464 2.134315 3.438644 10 H 3.995145 3.494935 2.137950 1.099960 2.185167 11 H 3.494934 3.995145 3.392316 2.185167 1.099960 12 H 2.190709 3.526811 3.918854 3.438644 2.134315 13 H 1.128243 2.167149 3.292708 3.678997 3.205846 14 H 2.168837 1.125024 2.121276 3.214031 3.688013 15 C 4.185342 4.423774 4.538682 4.462489 4.238053 16 C 4.423739 4.185323 4.098680 4.238032 4.462565 17 C 4.044441 3.591391 3.894999 4.481728 4.835090 18 O 3.527215 3.527291 4.276777 4.845260 4.845249 19 C 3.591398 4.044538 4.645093 4.835037 4.481692 20 H 4.743220 5.167133 5.151997 4.802570 4.366656 21 H 5.167094 4.743158 4.331793 4.366643 4.802689 22 O 3.756952 4.569171 5.374683 5.514152 4.896059 23 O 4.569029 3.756907 4.045604 4.896144 5.514221 6 7 8 9 10 6 C 0.000000 7 H 2.121280 0.000000 8 H 3.292761 2.887344 0.000000 9 H 3.918854 4.194946 2.511958 0.000000 10 H 3.392316 4.759653 4.128333 2.496869 0.000000 11 H 2.137950 4.134145 4.752125 4.312129 2.462108 12 H 1.101464 2.500940 4.195799 5.020131 4.312130 13 H 2.122073 1.803780 2.249836 4.195739 4.752050 14 H 3.296289 2.259412 1.803781 2.500968 4.134113 15 C 4.098756 5.231564 3.984064 5.146612 5.019632 16 C 4.538756 5.515125 3.582964 4.440276 4.677183 17 C 4.645097 5.018279 2.682752 4.125780 5.114660 18 O 4.276735 4.364155 2.676855 4.755847 5.678263 19 C 3.894997 4.477353 3.508992 5.332530 5.635325 20 H 4.331905 5.761950 4.891764 5.832124 5.246499 21 H 5.152100 6.279910 4.209175 4.489305 4.552927 22 O 4.045570 4.420840 4.167148 6.173967 6.395276 23 O 5.374665 5.439026 2.714062 3.976118 5.473564 11 12 13 14 15 11 H 0.000000 12 H 2.496869 0.000000 13 H 4.128300 2.511987 0.000000 14 H 4.759578 4.194885 2.887404 0.000000 15 C 4.677231 4.440416 3.582927 5.515185 0.000000 16 C 5.019765 5.146736 3.983940 5.231561 1.348886 17 C 5.635417 5.332544 3.508788 4.477388 2.303934 18 O 5.678258 4.755790 2.676679 4.364299 2.356441 19 C 5.114616 4.125792 2.682712 5.018428 1.497086 20 H 4.552963 4.489516 4.209203 6.279964 1.090487 21 H 5.246704 5.832293 4.891638 5.761886 2.216582 22 O 5.473440 3.976073 2.714117 5.439238 2.508840 23 O 6.395393 6.173944 4.166896 4.420837 3.505487 16 17 18 19 20 16 C 0.000000 17 C 1.497086 0.000000 18 O 2.356441 1.409903 0.000000 19 C 2.303934 2.273614 1.409903 0.000000 20 H 2.216582 3.379567 3.383377 2.268117 0.000000 21 H 1.090487 2.268117 3.383377 3.379567 2.760854 22 O 3.505487 3.403575 2.239862 1.216910 2.929305 23 O 2.508840 1.216910 2.239862 3.403576 4.566123 21 22 23 21 H 0.000000 22 O 4.566123 0.000000 23 O 2.929305 4.443787 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0958731 0.6090031 0.5231427 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0808749280 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.951488527280E-01 A.U. after 11 cycles Convg = 0.9276D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.71D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.55D-04 Max=9.78D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.42D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.43D-07 Max=9.50D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.21D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002874 0.000006646 -0.000026699 2 6 -0.000002843 -0.000006608 -0.000026700 3 6 -0.000098856 0.000014796 0.000047495 4 6 -0.000175654 -0.000010218 0.000131334 5 6 -0.000175684 0.000010184 0.000131337 6 6 -0.000098900 -0.000014792 0.000047515 7 1 0.000010894 -0.000002078 -0.000008839 8 1 -0.000010788 0.000001852 -0.000009196 9 1 -0.000007601 0.000001064 0.000004122 10 1 -0.000015608 0.000002884 0.000022599 11 1 -0.000015610 -0.000002892 0.000022602 12 1 -0.000007607 -0.000001063 0.000004125 13 1 -0.000010792 -0.000001846 -0.000009195 14 1 0.000010898 0.000002081 -0.000008839 15 6 0.000347297 0.000014804 -0.000069252 16 6 0.000347287 -0.000014778 -0.000069248 17 6 0.000053225 0.000001806 -0.000050262 18 8 -0.000158368 -0.000000013 -0.000063434 19 6 0.000053235 -0.000001818 -0.000050260 20 1 0.000051845 -0.000016795 0.000016283 21 1 0.000051842 0.000016798 0.000016280 22 8 -0.000072648 -0.000038619 -0.000025882 23 8 -0.000072693 0.000038604 -0.000025888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347297 RMS 0.000079617 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: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 16.71536 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282537 0.760725 1.578808 2 6 0 -1.282536 -0.760983 1.578744 3 6 0 -2.095003 -1.408828 0.522434 4 6 0 -2.790246 -0.724026 -0.399197 5 6 0 -2.790297 0.723934 -0.399098 6 6 0 -2.095083 1.408658 0.522613 7 1 0 -1.647191 1.129509 2.577163 8 1 0 -0.219735 -1.125024 1.474475 9 1 0 -2.095415 -2.510145 0.540078 10 1 0 -3.386962 -1.231063 -1.171691 11 1 0 -3.387064 1.231035 -1.171510 12 1 0 -2.095569 2.509972 0.540406 13 1 0 -0.219745 1.124779 1.474487 14 1 0 -1.647269 -1.129855 2.577038 15 6 0 1.255366 0.674479 -1.769112 16 6 0 1.255429 -0.674407 -1.769094 17 6 0 1.686862 -1.136738 -0.412118 18 8 0 1.940519 0.000096 0.382294 19 6 0 1.686755 1.136886 -0.412149 20 1 0 0.997583 1.380453 -2.559251 21 1 0 0.997714 -1.380426 -2.559215 22 8 0 1.849863 2.221976 0.114001 23 8 0 1.850070 -2.221799 0.114060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521708 0.000000 3 C 2.546171 1.481755 0.000000 4 C 2.896581 2.487329 1.342282 0.000000 5 C 2.487329 2.896581 2.425145 1.447961 0.000000 6 C 1.481755 2.546171 2.817486 2.425145 1.342282 7 H 1.125027 2.168819 3.296301 3.687938 3.213925 8 H 2.167136 1.128248 2.122159 3.206084 3.679227 9 H 3.526801 2.190700 1.101458 2.134302 3.438631 10 H 3.995131 3.494922 2.137947 1.099956 2.185160 11 H 3.494922 3.995131 3.392307 2.185160 1.099956 12 H 2.190700 3.526800 3.918842 3.438631 2.134303 13 H 1.128248 2.167139 3.292744 3.679164 3.206046 14 H 2.168821 1.125028 2.121247 3.213887 3.687876 15 C 4.202018 4.439553 4.562491 4.494380 4.271623 16 C 4.439519 4.201997 4.125030 4.271600 4.494457 17 C 4.047404 3.594725 3.905115 4.496109 4.848424 18 O 3.521121 3.521195 4.276698 4.849249 4.849240 19 C 3.594733 4.047499 4.653580 4.848371 4.496075 20 H 4.765139 5.187262 5.180826 4.841726 4.409683 21 H 5.187225 4.765076 4.366036 4.409668 4.841845 22 O 3.754044 4.566776 5.376944 5.520227 4.902905 23 O 4.566635 3.753997 4.048616 4.902987 5.520296 6 7 8 9 10 6 C 0.000000 7 H 2.121251 0.000000 8 H 3.292797 2.887294 0.000000 9 H 3.918842 4.194962 2.511939 0.000000 10 H 3.392307 4.759518 4.128531 2.496857 0.000000 11 H 2.137947 4.134007 4.752286 4.312113 2.462098 12 H 1.101458 2.501020 4.195764 5.020118 4.312113 13 H 2.122155 1.803751 2.249803 4.195704 4.752212 14 H 3.296247 2.259364 1.803751 2.501048 4.133975 15 C 4.125110 5.246141 3.991865 5.167390 5.053633 16 C 4.562567 5.528948 3.591644 4.464344 4.713656 17 C 4.653587 5.018723 2.682254 4.135039 5.131232 18 O 4.276660 4.354846 2.669354 4.755520 5.684424 19 C 3.905117 4.477861 3.508602 5.339699 5.650371 20 H 4.366150 5.782781 4.902063 5.857408 5.288626 21 H 5.180931 6.299022 4.221146 4.522094 4.601403 22 O 4.048586 4.414752 4.163716 6.175737 6.403188 23 O 5.376929 5.434056 2.708826 3.978880 5.482811 11 12 13 14 15 11 H 0.000000 12 H 2.496857 0.000000 13 H 4.128498 2.511968 0.000000 14 H 4.759443 4.194900 2.887354 0.000000 15 C 4.713707 4.464490 3.591610 5.529007 0.000000 16 C 5.053767 5.167519 3.991745 5.246137 1.348886 17 C 5.650464 5.339717 3.508403 4.477893 2.303937 18 O 5.684422 4.755468 2.669183 4.354987 2.356432 19 C 5.131192 4.135058 2.682217 5.018871 1.497086 20 H 4.601443 4.522309 4.221173 6.299075 1.090491 21 H 5.288831 5.857580 4.901940 5.782717 2.216592 22 O 5.482691 3.978843 2.708882 5.434266 2.508842 23 O 6.403305 6.175718 4.163470 4.414745 3.505486 16 17 18 19 20 16 C 0.000000 17 C 1.497086 0.000000 18 O 2.356432 1.409902 0.000000 19 C 2.303937 2.273624 1.409902 0.000000 20 H 2.216592 3.379576 3.383371 2.268112 0.000000 21 H 1.090491 2.268112 3.383371 3.379576 2.760878 22 O 3.505486 3.403576 2.239855 1.216905 2.929304 23 O 2.508842 1.216905 2.239855 3.403576 4.566130 21 22 23 21 H 0.000000 22 O 4.566130 0.000000 23 O 2.929304 4.443775 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0962295 0.6063256 0.5210864 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.8498656325 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.951994155678E-01 A.U. after 11 cycles Convg = 0.8880D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.57D-04 Max=9.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.35D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.37D-07 Max=9.46D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.31D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004745 0.000006437 -0.000023854 2 6 -0.000004714 -0.000006398 -0.000023853 3 6 -0.000092684 0.000014329 0.000044985 4 6 -0.000162288 -0.000009891 0.000123395 5 6 -0.000162316 0.000009857 0.000123396 6 6 -0.000092728 -0.000014323 0.000045004 7 1 0.000009985 -0.000002008 -0.000008577 8 1 -0.000010601 0.000001787 -0.000008314 9 1 -0.000007126 0.000001031 0.000003910 10 1 -0.000014111 0.000002792 0.000021351 11 1 -0.000014112 -0.000002799 0.000021355 12 1 -0.000007132 -0.000001030 0.000003912 13 1 -0.000010605 -0.000001780 -0.000008313 14 1 0.000009990 0.000002012 -0.000008577 15 6 0.000327658 0.000014906 -0.000058620 16 6 0.000327650 -0.000014881 -0.000058618 17 6 0.000049596 0.000001652 -0.000048963 18 8 -0.000150413 -0.000000015 -0.000068962 19 6 0.000049608 -0.000001665 -0.000048961 20 1 0.000049172 -0.000016901 0.000017886 21 1 0.000049168 0.000016904 0.000017884 22 8 -0.000069606 -0.000039011 -0.000028730 23 8 -0.000069644 0.000038996 -0.000028737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327658 RMS 0.000074988 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: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 16.98070 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282631 0.760725 1.577679 2 6 0 -1.282628 -0.760981 1.577614 3 6 0 -2.100662 -1.408824 0.525621 4 6 0 -2.801048 -0.724026 -0.392106 5 6 0 -2.801100 0.723932 -0.392006 6 6 0 -2.100745 1.408654 0.525802 7 1 0 -1.642064 1.129486 2.577938 8 1 0 -0.220368 -1.125006 1.467875 9 1 0 -2.100778 -2.510138 0.543105 10 1 0 -3.401883 -1.231060 -1.161396 11 1 0 -3.401988 1.231029 -1.161214 12 1 0 -2.100937 2.509966 0.543434 13 1 0 -0.220382 1.124766 1.467887 14 1 0 -1.642139 -1.129831 2.577813 15 6 0 1.275121 0.674480 -1.776279 16 6 0 1.275185 -0.674406 -1.776261 17 6 0 1.690363 -1.136742 -0.414227 18 8 0 1.934654 0.000096 0.383108 19 6 0 1.690257 1.136890 -0.414257 20 1 0 1.026914 1.380465 -2.569474 21 1 0 1.027045 -1.380436 -2.569438 22 8 0 1.846915 2.221970 0.113860 23 8 0 1.847121 -2.221793 0.113919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521705 0.000000 3 C 2.546161 1.481745 0.000000 4 C 2.896571 2.487320 1.342279 0.000000 5 C 2.487319 2.896571 2.425139 1.447958 0.000000 6 C 1.481744 2.546161 2.817477 2.425139 1.342279 7 H 1.125031 2.168803 3.296260 3.687805 3.213783 8 H 2.167127 1.128253 2.122239 3.206278 3.679389 9 H 3.526790 2.190692 1.101453 2.134290 3.438618 10 H 3.995118 3.494910 2.137944 1.099952 2.185153 11 H 3.494909 3.995118 3.392298 2.185153 1.099952 12 H 2.190692 3.526790 3.918830 3.438618 2.134290 13 H 1.128253 2.167130 3.292779 3.679326 3.206240 14 H 2.168805 1.125031 2.121219 3.213746 3.687743 15 C 4.218835 4.455472 4.586372 4.526247 4.305141 16 C 4.455439 4.218813 4.151430 4.305116 4.526324 17 C 4.050526 3.598236 3.915253 4.510387 4.861671 18 O 3.515179 3.515251 4.276580 4.853059 4.853052 19 C 3.598246 4.050619 4.662091 4.861617 4.510357 20 H 4.787166 5.207506 5.209749 4.880892 4.452651 21 H 5.207471 4.787103 4.400312 4.452633 4.881011 22 O 3.751275 4.564495 5.379179 5.526161 4.909589 23 O 4.564357 3.751227 4.051593 4.909668 5.526230 6 7 8 9 10 6 C 0.000000 7 H 2.121223 0.000000 8 H 3.292833 2.887246 0.000000 9 H 3.918830 4.194976 2.511919 0.000000 10 H 3.392298 4.759386 4.128723 2.496846 0.000000 11 H 2.137944 4.133872 4.752443 4.312097 2.462089 12 H 1.101453 2.501099 4.195730 5.020104 4.312097 13 H 2.122235 1.803722 2.249772 4.195670 4.752368 14 H 3.296206 2.259317 1.803723 2.501127 4.133840 15 C 4.151513 5.260818 3.999896 5.188259 5.087587 16 C 4.586451 5.542871 3.600575 4.488485 4.750041 17 C 4.662101 5.019353 2.682039 4.144327 5.147633 18 O 4.276546 4.345770 2.662085 4.755165 5.690332 19 C 3.915259 4.478576 3.508430 5.346897 5.665271 20 H 4.400429 5.803644 4.912564 5.882806 5.330760 21 H 5.209856 6.318174 4.233341 4.554934 4.649763 22 O 4.051567 4.408875 4.160440 6.177490 6.410895 23 O 5.379167 5.429260 2.703821 3.981614 5.491814 11 12 13 14 15 11 H 0.000000 12 H 2.496846 0.000000 13 H 4.128690 2.511947 0.000000 14 H 4.759312 4.194915 2.887306 0.000000 15 C 4.750095 4.488636 3.600542 5.542929 0.000000 16 C 5.087722 5.188392 3.999780 5.260813 1.348886 17 C 5.665366 5.346920 3.508236 4.478606 2.303940 18 O 5.690332 4.755119 2.661919 4.345908 2.356423 19 C 5.147598 4.144353 2.682005 5.019499 1.497086 20 H 4.649807 4.555154 4.233369 6.318227 1.090496 21 H 5.330964 5.882981 4.912444 5.803579 2.216601 22 O 5.491700 3.981585 2.703879 5.429469 2.508844 23 O 6.411013 6.177474 4.160199 4.408865 3.505485 16 17 18 19 20 16 C 0.000000 17 C 1.497086 0.000000 18 O 2.356423 1.409901 0.000000 19 C 2.303940 2.273633 1.409902 0.000000 20 H 2.216601 3.379584 3.383364 2.268108 0.000000 21 H 1.090496 2.268108 3.383364 3.379584 2.760901 22 O 3.505485 3.403576 2.239847 1.216900 2.929303 23 O 2.508844 1.216900 2.239847 3.403576 4.566137 21 22 23 21 H 0.000000 22 O 4.566136 0.000000 23 O 2.929302 4.443763 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0966377 0.6036561 0.5190233 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.6199216711 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.952467886443E-01 A.U. after 11 cycles Convg = 0.9219D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.95D-03 Max=5.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.59D-04 Max=9.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.27D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.31D-07 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006529 0.000006210 -0.000021086 2 6 -0.000006501 -0.000006169 -0.000021086 3 6 -0.000087001 0.000013815 0.000042699 4 6 -0.000149967 -0.000009532 0.000115852 5 6 -0.000149998 0.000009500 0.000115853 6 6 -0.000087043 -0.000013810 0.000042717 7 1 0.000009118 -0.000001934 -0.000008277 8 1 -0.000010381 0.000001718 -0.000007494 9 1 -0.000006690 0.000000994 0.000003716 10 1 -0.000012753 0.000002691 0.000020132 11 1 -0.000012755 -0.000002698 0.000020135 12 1 -0.000006696 -0.000000993 0.000003719 13 1 -0.000010386 -0.000001711 -0.000007493 14 1 0.000009123 0.000001938 -0.000008277 15 6 0.000309164 0.000014996 -0.000048805 16 6 0.000309160 -0.000014973 -0.000048804 17 6 0.000046300 0.000001527 -0.000047775 18 8 -0.000142733 -0.000000014 -0.000074005 19 6 0.000046311 -0.000001540 -0.000047772 20 1 0.000046625 -0.000016997 0.000019371 21 1 0.000046621 0.000016999 0.000019368 22 8 -0.000066478 -0.000039361 -0.000031338 23 8 -0.000066513 0.000039344 -0.000031348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309164 RMS 0.000070692 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: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 17.24605 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282858 0.760725 1.576647 2 6 0 -1.282854 -0.760978 1.576582 3 6 0 -2.106324 -1.408819 0.528854 4 6 0 -2.811729 -0.724025 -0.385020 5 6 0 -2.811783 0.723929 -0.384920 6 6 0 -2.106410 1.408649 0.529034 7 1 0 -1.637158 1.129463 2.578748 8 1 0 -0.221151 -1.124988 1.461477 9 1 0 -2.106153 -2.510131 0.546177 10 1 0 -3.416586 -1.231057 -1.151149 11 1 0 -3.416694 1.231022 -1.150966 12 1 0 -2.106319 2.509959 0.546508 13 1 0 -0.221168 1.124755 1.461488 14 1 0 -1.637232 -1.129807 2.578623 15 6 0 1.294982 0.674481 -1.783312 16 6 0 1.295045 -0.674406 -1.783294 17 6 0 1.693866 -1.136747 -0.416383 18 8 0 1.928746 0.000095 0.383766 19 6 0 1.693761 1.136895 -0.416413 20 1 0 1.056411 1.380477 -2.579455 21 1 0 1.056541 -1.380445 -2.579419 22 8 0 1.843922 2.221963 0.113599 23 8 0 1.844126 -2.221787 0.113658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521703 0.000000 3 C 2.546151 1.481734 0.000000 4 C 2.896561 2.487310 1.342276 0.000000 5 C 2.487310 2.896562 2.425133 1.447955 0.000000 6 C 1.481734 2.546151 2.817469 2.425133 1.342276 7 H 1.125034 2.168787 3.296219 3.687676 3.213647 8 H 2.167118 1.128257 2.122315 3.206465 3.679545 9 H 3.526780 2.190683 1.101448 2.134277 3.438605 10 H 3.995105 3.494898 2.137942 1.099949 2.185147 11 H 3.494897 3.995105 3.392289 2.185147 1.099949 12 H 2.190683 3.526780 3.918818 3.438605 2.134277 13 H 1.128258 2.167120 3.292813 3.679482 3.206427 14 H 2.168789 1.125035 2.121190 3.213609 3.687614 15 C 4.235803 4.471540 4.610328 4.558083 4.338602 16 C 4.471509 4.235780 4.177882 4.338574 4.558161 17 C 4.053820 3.601940 3.925422 4.524567 4.874831 18 O 3.509405 3.509475 4.276433 4.856695 4.856690 19 C 3.601951 4.053910 4.670635 4.874777 4.524540 20 H 4.809310 5.227871 5.238764 4.920059 4.495550 21 H 5.227837 4.809246 4.434622 4.495529 4.920178 22 O 3.748664 4.562344 5.381399 5.531958 4.916118 23 O 4.562209 3.748615 4.054548 4.916194 5.532027 6 7 8 9 10 6 C 0.000000 7 H 2.121195 0.000000 8 H 3.292866 2.887200 0.000000 9 H 3.918818 4.194991 2.511897 0.000000 10 H 3.392289 4.759259 4.128906 2.496834 0.000000 11 H 2.137942 4.133742 4.752592 4.312081 2.462079 12 H 1.101448 2.501175 4.195696 5.020090 4.312081 13 H 2.122311 1.803696 2.249743 4.195635 4.752517 14 H 3.296165 2.259270 1.803697 2.501203 4.133709 15 C 4.177968 5.275606 4.008167 5.209222 5.121482 16 C 4.610410 5.556903 3.609767 4.512702 4.786328 17 C 4.670648 5.020183 2.682123 4.153655 5.163864 18 O 4.276402 4.336945 2.655058 4.754790 5.695988 19 C 3.925432 4.479516 3.508485 5.354131 5.680024 20 H 4.434742 5.824549 4.923276 5.908318 5.372883 21 H 5.238873 6.337376 4.245773 4.587829 4.697992 22 O 4.054527 4.403230 4.157329 6.179234 6.418402 23 O 5.381389 5.424656 2.699066 3.984335 5.500580 11 12 13 14 15 11 H 0.000000 12 H 2.496834 0.000000 13 H 4.128873 2.511926 0.000000 14 H 4.759184 4.194929 2.887260 0.000000 15 C 4.786386 4.512858 3.609735 5.556960 0.000000 16 C 5.121619 5.209360 4.008054 5.275600 1.348886 17 C 5.680120 5.354160 3.508297 4.479544 2.303942 18 O 5.695991 4.754750 2.654897 4.337081 2.356413 19 C 5.163833 4.153688 2.682091 5.020327 1.497085 20 H 4.698040 4.588053 4.245801 6.337429 1.090500 21 H 5.373087 5.908498 4.923159 5.824485 2.216610 22 O 5.500470 3.984314 2.699124 5.424862 2.508846 23 O 6.418520 6.179223 4.157094 4.403218 3.505485 16 17 18 19 20 16 C 0.000000 17 C 1.497085 0.000000 18 O 2.356413 1.409900 0.000000 19 C 2.303942 2.273642 1.409900 0.000000 20 H 2.216610 3.379593 3.383357 2.268104 0.000000 21 H 1.090500 2.268104 3.383356 3.379592 2.760923 22 O 3.505485 3.403576 2.239839 1.216895 2.929302 23 O 2.508846 1.216895 2.239839 3.403576 4.566143 21 22 23 21 H 0.000000 22 O 4.566143 0.000000 23 O 2.929302 4.443750 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0970977 0.6009925 0.5169522 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.3907345310 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.952911873131E-01 A.U. after 11 cycles Convg = 0.8902D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.95D-03 Max=5.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.61D-04 Max=9.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.94D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.06D-06 Max=4.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.24D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.06D-07 Max=9.60D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008121 0.000005981 -0.000018502 2 6 -0.000008094 -0.000005938 -0.000018499 3 6 -0.000081722 0.000013279 0.000040582 4 6 -0.000138630 -0.000009146 0.000108719 5 6 -0.000138662 0.000009114 0.000108721 6 6 -0.000081763 -0.000013271 0.000040598 7 1 0.000008310 -0.000001859 -0.000007965 8 1 -0.000010139 0.000001650 -0.000006737 9 1 -0.000006286 0.000000956 0.000003536 10 1 -0.000011529 0.000002586 0.000018961 11 1 -0.000011530 -0.000002593 0.000018964 12 1 -0.000006293 -0.000000955 0.000003540 13 1 -0.000010144 -0.000001644 -0.000006737 14 1 0.000008313 0.000001863 -0.000007964 15 6 0.000291730 0.000015073 -0.000039724 16 6 0.000291722 -0.000015052 -0.000039724 17 6 0.000043277 0.000001429 -0.000046621 18 8 -0.000135377 -0.000000016 -0.000078600 19 6 0.000043287 -0.000001442 -0.000046618 20 1 0.000044197 -0.000017084 0.000020746 21 1 0.000044193 0.000017087 0.000020743 22 8 -0.000063355 -0.000039664 -0.000033704 23 8 -0.000063384 0.000039646 -0.000033717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291730 RMS 0.000066708 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: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 17.51139 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283219 0.760725 1.575716 2 6 0 -1.283212 -0.760976 1.575651 3 6 0 -2.111992 -1.408815 0.532130 4 6 0 -2.822292 -0.724025 -0.377944 5 6 0 -2.822348 0.723927 -0.377843 6 6 0 -2.112083 1.408645 0.532312 7 1 0 -1.632477 1.129442 2.579596 8 1 0 -0.222084 -1.124971 1.455282 9 1 0 -2.111543 -2.510124 0.549296 10 1 0 -3.431072 -1.231054 -1.140956 11 1 0 -3.431183 1.231016 -1.140772 12 1 0 -2.111715 2.509952 0.549629 13 1 0 -0.222105 1.124743 1.455293 14 1 0 -1.632548 -1.129784 2.579472 15 6 0 1.314944 0.674482 -1.790208 16 6 0 1.315006 -0.674405 -1.790190 17 6 0 1.697372 -1.136752 -0.418587 18 8 0 1.922796 0.000094 0.384269 19 6 0 1.697268 1.136899 -0.418617 20 1 0 1.086067 1.380489 -2.589187 21 1 0 1.086195 -1.380454 -2.589152 22 8 0 1.840888 2.221955 0.113217 23 8 0 1.841091 -2.221781 0.113275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521701 0.000000 3 C 2.546142 1.481725 0.000000 4 C 2.896552 2.487301 1.342274 0.000000 5 C 2.487301 2.896553 2.425128 1.447952 0.000000 6 C 1.481724 2.546142 2.817460 2.425128 1.342274 7 H 1.125038 2.168772 3.296179 3.687553 3.213516 8 H 2.167109 1.128261 2.122387 3.206643 3.679694 9 H 3.526771 2.190675 1.101443 2.134265 3.438592 10 H 3.995092 3.494886 2.137940 1.099945 2.185140 11 H 3.494886 3.995092 3.392281 2.185140 1.099945 12 H 2.190675 3.526770 3.918806 3.438592 2.134265 13 H 1.128262 2.167111 3.292844 3.679630 3.206604 14 H 2.168774 1.125038 2.121163 3.213478 3.687490 15 C 4.252920 4.487756 4.634357 4.589883 4.372002 16 C 4.487727 4.252896 4.204384 4.371972 4.589963 17 C 4.057288 3.605840 3.935624 4.538652 4.887910 18 O 3.503803 3.503870 4.276260 4.860163 4.860159 19 C 3.605852 4.057375 4.679214 4.887854 4.538627 20 H 4.831567 5.248355 5.267866 4.959218 4.538372 21 H 5.248323 4.831504 4.468960 4.538349 4.959336 22 O 3.746217 4.560328 5.383609 5.537625 4.922500 23 O 4.560196 3.746167 4.057490 4.922572 5.537695 6 7 8 9 10 6 C 0.000000 7 H 2.121167 0.000000 8 H 3.292898 2.887155 0.000000 9 H 3.918806 4.195005 2.511875 0.000000 10 H 3.392281 4.759138 4.129080 2.496823 0.000000 11 H 2.137940 4.133618 4.752734 4.312065 2.462070 12 H 1.101443 2.501249 4.195662 5.020076 4.312065 13 H 2.122383 1.803671 2.249714 4.195601 4.752658 14 H 3.296125 2.259226 1.803672 2.501278 4.133585 15 C 4.204474 5.290507 4.016676 5.230278 5.155313 16 C 4.634442 5.571046 3.619219 4.536992 4.822511 17 C 4.679231 5.021219 2.682506 4.163026 5.179927 18 O 4.276234 4.328378 2.648274 4.754400 5.701398 19 C 3.935640 4.480685 3.508770 5.361406 5.694633 20 H 4.469084 5.845497 4.934199 5.933941 5.414985 21 H 5.267978 6.356628 4.258440 4.620772 4.746081 22 O 4.057474 4.397827 4.154384 6.180975 6.425713 23 O 5.383602 5.420250 2.694563 3.987051 5.509114 11 12 13 14 15 11 H 0.000000 12 H 2.496823 0.000000 13 H 4.129047 2.511904 0.000000 14 H 4.759062 4.194943 2.887217 0.000000 15 C 4.822573 4.537155 3.619189 5.571102 0.000000 16 C 5.155452 5.230421 4.016567 5.290500 1.348887 17 C 5.694730 5.361440 3.508587 4.480712 2.303945 18 O 5.701404 4.754368 2.648118 4.328511 2.356402 19 C 5.179901 4.163067 2.682476 5.021360 1.497085 20 H 4.746134 4.621002 4.258467 6.356679 1.090504 21 H 5.415190 5.934125 4.934085 5.845431 2.216619 22 O 5.509009 3.987038 2.694621 5.420454 2.508848 23 O 6.425832 6.180970 4.154156 4.397812 3.505484 16 17 18 19 20 16 C 0.000000 17 C 1.497085 0.000000 18 O 2.356402 1.409898 0.000000 19 C 2.303945 2.273651 1.409899 0.000000 20 H 2.216619 3.379601 3.383349 2.268100 0.000000 21 H 1.090504 2.268100 3.383349 3.379600 2.760943 22 O 3.505484 3.403575 2.239831 1.216890 2.929302 23 O 2.508848 1.216890 2.239831 3.403576 4.566149 21 22 23 21 H 0.000000 22 O 4.566149 0.000000 23 O 2.929302 4.443736 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0976103 0.5983341 0.5148726 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.1621792642 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.953328123969E-01 A.U. after 11 cycles Convg = 0.8901D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.63D-04 Max=9.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.04D-06 Max=4.10D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.17D-07 Max=9.31D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=9.75D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009466 0.000005760 -0.000016161 2 6 -0.000009441 -0.000005716 -0.000016157 3 6 -0.000076796 0.000012749 0.000038581 4 6 -0.000128209 -0.000008768 0.000102022 5 6 -0.000128242 0.000008739 0.000102025 6 6 -0.000076837 -0.000012740 0.000038597 7 1 0.000007573 -0.000001786 -0.000007656 8 1 -0.000009884 0.000001585 -0.000006051 9 1 -0.000005914 0.000000917 0.000003367 10 1 -0.000010416 0.000002481 0.000017850 11 1 -0.000010417 -0.000002489 0.000017853 12 1 -0.000005919 -0.000000916 0.000003370 13 1 -0.000009890 -0.000001579 -0.000006051 14 1 0.000007576 0.000001791 -0.000007654 15 6 0.000275269 0.000015146 -0.000031303 16 6 0.000275268 -0.000015126 -0.000031304 17 6 0.000040479 0.000001356 -0.000045526 18 8 -0.000128367 -0.000000015 -0.000082728 19 6 0.000040488 -0.000001370 -0.000045521 20 1 0.000041879 -0.000017165 0.000022022 21 1 0.000041877 0.000017168 0.000022019 22 8 -0.000060293 -0.000039934 -0.000035790 23 8 -0.000060317 0.000039913 -0.000035804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275269 RMS 0.000063016 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: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 17.77674 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283709 0.760725 1.574883 2 6 0 -1.283700 -0.760973 1.574819 3 6 0 -2.117667 -1.408810 0.535451 4 6 0 -2.832740 -0.724024 -0.370878 5 6 0 -2.832798 0.723925 -0.370777 6 6 0 -2.117762 1.408641 0.535633 7 1 0 -1.628012 1.129422 2.580485 8 1 0 -0.223162 -1.124954 1.449286 9 1 0 -2.116950 -2.510117 0.552461 10 1 0 -3.445346 -1.231052 -1.130817 11 1 0 -3.445461 1.231009 -1.130632 12 1 0 -2.117129 2.509945 0.552795 13 1 0 -0.223185 1.124732 1.449296 14 1 0 -1.628081 -1.129761 2.580361 15 6 0 1.335001 0.674483 -1.796962 16 6 0 1.335064 -0.674405 -1.796945 17 6 0 1.700882 -1.136756 -0.420838 18 8 0 1.916805 0.000093 0.384617 19 6 0 1.700778 1.136903 -0.420868 20 1 0 1.115872 1.380500 -2.598667 21 1 0 1.116000 -1.380463 -2.598632 22 8 0 1.837817 2.221947 0.112713 23 8 0 1.838019 -2.221775 0.112770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521698 0.000000 3 C 2.546132 1.481715 0.000000 4 C 2.896544 2.487293 1.342271 0.000000 5 C 2.487293 2.896544 2.425122 1.447949 0.000000 6 C 1.481715 2.546132 2.817451 2.425122 1.342271 7 H 1.125041 2.168757 3.296141 3.687435 3.213392 8 H 2.167100 1.128265 2.122456 3.206811 3.679834 9 H 3.526761 2.190667 1.101438 2.134253 3.438580 10 H 3.995080 3.494875 2.137938 1.099941 2.185134 11 H 3.494875 3.995080 3.392272 2.185134 1.099941 12 H 2.190667 3.526761 3.918794 3.438580 2.134253 13 H 1.128266 2.167102 3.292873 3.679770 3.206772 14 H 2.168759 1.125041 2.121136 3.213353 3.687372 15 C 4.270178 4.504113 4.658452 4.621645 4.405337 16 C 4.504086 4.270153 4.230930 4.405305 4.621726 17 C 4.060927 3.609930 3.945861 4.552644 4.900908 18 O 3.498369 3.498434 4.276064 4.863465 4.863464 19 C 3.609944 4.061011 4.687827 4.900850 4.552622 20 H 4.853929 5.268950 5.297048 4.998359 4.581111 21 H 5.268920 4.853866 4.503319 4.581085 4.998478 22 O 3.743933 4.558447 5.385811 5.543167 4.928740 23 O 4.558318 3.743882 4.060421 4.928809 5.543238 6 7 8 9 10 6 C 0.000000 7 H 2.121141 0.000000 8 H 3.292927 2.887113 0.000000 9 H 3.918794 4.195019 2.511852 0.000000 10 H 3.392273 4.759023 4.129244 2.496812 0.000000 11 H 2.137938 4.133501 4.752867 4.312049 2.462061 12 H 1.101438 2.501321 4.195628 5.020062 4.312049 13 H 2.122452 1.803649 2.249686 4.195567 4.752791 14 H 3.296086 2.259183 1.803649 2.501350 4.133468 15 C 4.231023 5.305512 4.025415 5.251421 5.189078 16 C 4.658541 5.585293 3.628922 4.561353 4.858590 17 C 4.687849 5.022454 2.683179 4.172442 5.195828 18 O 4.276043 4.320063 2.641725 4.753998 5.706568 19 C 3.945882 4.482077 3.509276 5.368721 5.709101 20 H 4.503445 5.866477 4.945324 5.959668 5.457059 21 H 5.297162 6.375921 4.271332 4.653758 4.794025 22 O 4.060410 4.392662 4.151603 6.182716 6.432836 23 O 5.385808 5.416041 2.690308 3.989767 5.517425 11 12 13 14 15 11 H 0.000000 12 H 2.496812 0.000000 13 H 4.129211 2.511882 0.000000 14 H 4.758947 4.194956 2.887175 0.000000 15 C 4.858656 4.561522 3.628892 5.585348 0.000000 16 C 5.189218 5.251571 4.025309 5.305505 1.348888 17 C 5.709200 5.368762 3.509098 4.482102 2.303947 18 O 5.706578 4.753973 2.641574 4.320195 2.356392 19 C 5.195806 4.172491 2.683150 5.022593 1.497084 20 H 4.794083 4.653993 4.271357 6.375972 1.090508 21 H 5.457264 5.959856 4.945213 5.866412 2.216627 22 O 5.517326 3.989763 2.690365 5.416242 2.508850 23 O 6.432956 6.182717 4.151382 4.392646 3.505483 16 17 18 19 20 16 C 0.000000 17 C 1.497084 0.000000 18 O 2.356391 1.409896 0.000000 19 C 2.303947 2.273659 1.409897 0.000000 20 H 2.216627 3.379608 3.383341 2.268097 0.000000 21 H 1.090508 2.268097 3.383341 3.379608 2.760962 22 O 3.505483 3.403574 2.239823 1.216885 2.929303 23 O 2.508850 1.216885 2.239823 3.403574 4.566155 21 22 23 21 H 0.000000 22 O 4.566154 0.000000 23 O 2.929303 4.443722 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0981766 0.5956814 0.5127850 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.9342710517 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.953718506091E-01 A.U. after 12 cycles Convg = 0.3045D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.65D-04 Max=9.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=4.00D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.09D-07 Max=9.24D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=9.91D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=9.97D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010536 0.000005545 -0.000014089 2 6 -0.000010517 -0.000005502 -0.000014082 3 6 -0.000072171 0.000012240 0.000036654 4 6 -0.000118651 -0.000008414 0.000095766 5 6 -0.000118684 0.000008387 0.000095765 6 6 -0.000072214 -0.000012231 0.000036674 7 1 0.000006907 -0.000001716 -0.000007368 8 1 -0.000009625 0.000001525 -0.000005433 9 1 -0.000005553 0.000000881 0.000003201 10 1 -0.000009408 0.000002382 0.000016811 11 1 -0.000009413 -0.000002391 0.000016817 12 1 -0.000005565 -0.000000879 0.000003208 13 1 -0.000009632 -0.000001518 -0.000005433 14 1 0.000006910 0.000001720 -0.000007365 15 6 0.000259725 0.000015211 -0.000023484 16 6 0.000259714 -0.000015192 -0.000023485 17 6 0.000037856 0.000001301 -0.000044427 18 8 -0.000121670 -0.000000019 -0.000086457 19 6 0.000037861 -0.000001310 -0.000044428 20 1 0.000039675 -0.000017239 0.000023206 21 1 0.000039669 0.000017243 0.000023203 22 8 -0.000057327 -0.000040176 -0.000037616 23 8 -0.000057352 0.000040151 -0.000037636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259725 RMS 0.000059595 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: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 18.04208 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031011 0.760988 1.446919 2 6 0 -1.031005 -0.761227 1.446814 3 6 0 -1.418644 -1.351599 0.133621 4 6 0 -2.374303 -0.693485 -0.658270 5 6 0 -2.374361 0.693462 -0.658152 6 6 0 -1.418831 1.351536 0.133876 7 1 0 -1.761194 1.131796 2.219215 8 1 0 -0.020912 -1.145440 1.756792 9 1 0 -1.274728 -2.440368 0.035758 10 1 0 -2.989494 -1.257469 -1.374035 11 1 0 -2.989590 1.257493 -1.373850 12 1 0 -1.274784 2.440279 0.036010 13 1 0 -0.020872 1.145144 1.756829 14 1 0 -1.761285 -1.132142 2.218963 15 6 0 0.214098 0.711649 -1.079944 16 6 0 0.214107 -0.711711 -1.079868 17 6 0 1.359268 -1.139752 -0.231132 18 8 0 2.011673 0.000095 0.280374 19 6 0 1.359141 1.139858 -0.231194 20 1 0 -0.116200 1.340744 -1.911610 21 1 0 -0.116033 -1.340855 -1.911570 22 8 0 1.821178 2.218653 0.105620 23 8 0 1.821449 -2.218485 0.105669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522215 0.000000 3 C 2.517545 1.491066 0.000000 4 C 2.889938 2.498082 1.404809 0.000000 5 C 2.498094 2.889914 2.392190 1.386947 0.000000 6 C 1.491051 2.517535 2.703135 2.392182 1.404781 7 H 1.125658 2.171017 3.261026 3.462292 2.974449 8 H 2.179630 1.124275 2.151939 3.402239 3.840864 9 H 3.507058 2.206806 1.102591 2.177691 3.392874 10 H 3.983416 3.469744 2.179325 1.099481 2.167258 11 H 3.469768 3.983394 3.398191 2.167245 1.099483 12 H 2.206832 3.507055 3.795861 3.392851 2.177682 13 H 1.124278 2.179617 3.289726 3.840819 3.402214 14 H 2.171011 1.125656 2.124669 2.974336 3.462149 15 C 2.817404 3.178702 2.897512 2.975236 2.622663 16 C 3.178650 2.817246 2.132578 2.622583 2.975319 17 C 3.484552 2.944858 2.809755 3.784330 4.181269 18 O 3.346298 3.346354 3.689944 4.538600 4.538600 19 C 2.944900 3.484628 3.749205 4.181165 3.784257 20 H 3.528840 4.066222 3.623264 3.287549 2.662598 21 H 4.066248 3.528722 2.424813 2.662636 3.287788 22 O 3.472586 4.337446 4.821196 5.163926 4.529029 23 O 4.337365 3.472573 3.354173 4.529189 5.164076 6 7 8 9 10 6 C 0.000000 7 H 2.124650 0.000000 8 H 3.289821 2.903139 0.000000 9 H 3.795910 4.214794 2.492158 0.000000 10 H 3.398189 4.486508 4.315913 2.515391 0.000000 11 H 2.179304 3.799325 4.938426 4.312995 2.514962 12 H 1.102582 2.591352 4.170212 4.880647 4.312980 13 H 2.151944 1.800749 2.290583 4.170148 4.938378 14 H 3.260908 2.263937 1.800743 2.591251 3.799189 15 C 2.132902 3.868172 3.398688 3.660137 3.771858 16 C 2.897697 4.264303 2.879236 2.539588 3.263042 17 C 3.749345 4.571807 2.420077 2.949707 4.497980 18 O 3.690015 4.390259 2.761062 4.100748 5.415737 19 C 2.809842 3.967501 3.328547 4.452701 5.095477 20 H 2.425072 4.451222 4.432534 4.408088 3.910949 21 H 3.623549 5.087626 3.674795 2.518648 2.924496 22 O 3.354153 4.299062 4.175738 5.594282 6.116810 23 O 4.821334 5.341048 2.696652 3.104904 5.124280 11 12 13 14 15 11 H 0.000000 12 H 2.515401 0.000000 13 H 4.315908 2.492166 0.000000 14 H 4.486356 4.214754 2.903211 0.000000 15 C 3.263119 2.539741 2.879307 4.264328 0.000000 16 C 3.771984 3.660194 3.398525 3.867974 1.423359 17 C 5.095602 4.452664 3.328292 3.967478 2.336575 18 O 5.415731 4.100611 2.760851 4.390365 2.363906 19 C 4.497884 2.949586 2.420062 4.571905 1.488242 20 H 2.924464 2.518833 3.674886 5.087544 1.093858 21 H 3.911252 4.408259 4.432425 4.451036 2.239053 22 O 5.124075 3.104665 2.696676 5.341169 2.501865 23 O 6.116984 5.594247 4.175461 4.299086 3.546116 16 17 18 19 20 16 C 0.000000 17 C 1.488277 0.000000 18 O 2.363931 1.409440 0.000000 19 C 2.336591 2.279610 1.409454 0.000000 20 H 2.239077 3.339741 3.336161 2.245168 0.000000 21 H 1.093866 2.245179 3.336150 3.339721 2.681599 22 O 3.546138 3.406707 2.233568 1.220951 2.931445 23 O 2.501882 1.220946 2.233564 3.406710 4.526809 21 22 23 21 H 0.000000 22 O 4.526802 0.000000 23 O 2.931436 4.437139 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2225144 0.8831489 0.6764632 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7812335055 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513519315841E-01 A.U. after 17 cycles Convg = 0.5132D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.92D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.96D-02 Max=3.12D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.50D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.79D-03 Max=4.75D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.76D-04 Max=6.38D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.08D-05 Max=1.08D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.54D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.15D-06 Max=2.20D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.02D-07 Max=2.30D-06 LinEq1: Iter= 9 NonCon= 8 RMS=5.06D-08 Max=5.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.62D-09 Max=7.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 102.14 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 -0.000217728 0.000068690 0.000159028 2 6 -0.000217804 -0.000069322 0.000155984 3 6 0.010341164 0.002199269 -0.004934482 4 6 -0.001881135 0.002713908 -0.001649846 5 6 -0.001891173 -0.002719186 -0.001657423 6 6 0.010361687 -0.002199674 -0.004945079 7 1 -0.000143433 0.000057013 -0.000206401 8 1 -0.000056133 0.000040789 0.000183701 9 1 0.000011748 0.000090602 -0.000075834 10 1 -0.000450151 -0.000104240 0.000558438 11 1 -0.000450287 0.000105274 0.000558566 12 1 0.000006854 -0.000085699 -0.000070202 13 1 -0.000057951 -0.000038512 0.000182588 14 1 -0.000144517 -0.000057506 -0.000206793 15 6 -0.008086895 0.004801909 0.006993270 16 6 -0.008074558 -0.004801688 0.006986496 17 6 -0.000336073 -0.000054140 -0.000185671 18 8 -0.000481846 0.000001150 -0.001039341 19 6 -0.000325193 0.000057861 -0.000183906 20 1 0.000840882 -0.000566701 -0.000240164 21 1 0.000844589 0.000566364 -0.000242791 22 8 0.000203023 -0.000240228 -0.000070922 23 8 0.000204930 0.000234068 -0.000069216 ------------------------------------------------------------------- Cartesian Forces: Max 0.010361687 RMS 0.002899240 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 0.26538 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031361 0.761064 1.447143 2 6 0 -1.031355 -0.761304 1.447038 3 6 0 -1.401777 -1.347869 0.125440 4 6 0 -2.377261 -0.688855 -0.660843 5 6 0 -2.377324 0.688828 -0.660730 6 6 0 -1.401943 1.347805 0.125680 7 1 0 -1.764243 1.133136 2.215379 8 1 0 -0.021754 -1.144647 1.760498 9 1 0 -1.274426 -2.439646 0.034296 10 1 0 -2.999391 -1.260437 -1.364105 11 1 0 -2.999493 1.260464 -1.363916 12 1 0 -1.274540 2.439578 0.034604 13 1 0 -0.021723 1.144371 1.760532 14 1 0 -1.764333 -1.133484 2.215128 15 6 0 0.201021 0.718836 -1.067952 16 6 0 0.201047 -0.718896 -1.067891 17 6 0 1.358660 -1.139733 -0.231553 18 8 0 2.011099 0.000096 0.279119 19 6 0 1.358540 1.139838 -0.231615 20 1 0 -0.101776 1.333779 -1.921491 21 1 0 -0.101562 -1.333883 -1.921478 22 8 0 1.821486 2.218447 0.105575 23 8 0 1.821756 -2.218280 0.105625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522368 0.000000 3 C 2.516288 1.492612 0.000000 4 C 2.890902 2.501973 1.415666 0.000000 5 C 2.501991 2.890882 2.391211 1.377683 0.000000 6 C 1.492601 2.516279 2.695674 2.391201 1.415648 7 H 1.125051 2.171722 3.264140 3.459493 2.974101 8 H 2.179273 1.124501 2.149227 3.408673 3.843525 9 H 3.507101 2.207205 1.102951 2.182827 3.389217 10 H 3.982803 3.467682 2.186037 1.099240 2.163640 11 H 3.467707 3.982785 3.402099 2.163638 1.099242 12 H 2.207217 3.507100 3.790672 3.389208 2.182830 13 H 1.124503 2.179274 3.284713 3.843479 3.408649 14 H 2.171719 1.125050 2.131714 2.973985 3.459355 15 C 2.801116 3.167766 2.874790 2.965615 2.610478 16 C 3.167728 2.800978 2.094920 2.610414 2.965715 17 C 3.484717 2.945004 2.791196 3.787438 4.181556 18 O 3.346627 3.346684 3.672649 4.540471 4.540476 19 C 2.945051 3.484798 3.733032 4.181455 3.787378 20 H 3.541162 4.074369 3.615407 3.295165 2.680224 21 H 4.074424 3.541082 2.425001 2.680311 3.295442 22 O 3.473111 4.337873 4.807123 5.164230 4.533979 23 O 4.337792 3.473098 3.339037 4.534132 5.164383 6 7 8 9 10 6 C 0.000000 7 H 2.131709 0.000000 8 H 3.284793 2.903701 0.000000 9 H 3.790698 4.214476 2.495192 0.000000 10 H 3.402091 4.479674 4.317739 2.514272 0.000000 11 H 2.186022 3.788589 4.940997 4.315283 2.520901 12 H 1.102948 2.588895 4.170713 4.879223 4.315276 13 H 2.149217 1.800941 2.289018 4.170652 4.940948 14 H 3.264034 2.266620 1.800943 2.588841 3.788456 15 C 2.095197 3.848918 3.394456 3.656215 3.774634 16 C 2.874967 4.251146 2.868918 2.520480 3.259419 17 C 3.733147 4.572300 2.423600 2.948490 4.504426 18 O 3.672699 4.391593 2.763587 4.099628 5.421636 19 C 2.791267 3.967316 3.330556 4.451508 5.102491 20 H 2.425189 4.462930 4.439149 4.408963 3.928971 21 H 3.615701 5.095515 3.687700 2.534438 2.951859 22 O 3.338999 4.299607 4.176925 5.593530 6.124006 23 O 4.807244 5.342512 2.699967 3.104905 5.130402 11 12 13 14 15 11 H 0.000000 12 H 2.514285 0.000000 13 H 4.317727 2.495183 0.000000 14 H 4.479527 4.214422 2.903786 0.000000 15 C 3.259485 2.520687 2.868975 4.251156 0.000000 16 C 3.774778 3.656338 3.394314 3.848742 1.437732 17 C 5.102616 4.451522 3.330315 3.967288 2.343922 18 O 5.421635 4.099547 2.763389 4.391699 2.368031 19 C 4.504343 2.948441 2.423592 4.572405 1.488809 20 H 2.951784 2.534655 3.687761 5.095401 1.094701 21 H 3.929314 4.409211 4.439067 4.462788 2.243595 22 O 5.130202 3.104724 2.699989 5.342636 2.500381 23 O 6.124185 5.593543 4.176668 4.299630 3.553972 16 17 18 19 20 16 C 0.000000 17 C 1.488836 0.000000 18 O 2.368053 1.409139 0.000000 19 C 2.343937 2.279572 1.409147 0.000000 20 H 2.243615 3.332721 3.329510 2.241833 0.000000 21 H 1.094711 2.241827 3.329484 3.332691 2.667662 22 O 3.553988 3.406646 2.233194 1.221234 2.930967 23 O 2.500398 1.221233 2.233191 3.406649 4.519546 21 22 23 21 H 0.000000 22 O 4.519525 0.000000 23 O 2.930948 4.436727 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2247944 0.8852992 0.6773939 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9871298779 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.541916508286E-01 A.U. after 14 cycles Convg = 0.3742D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=2.47D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.01D-03 Max=1.01D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.27D-03 Max=3.56D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.86D-04 Max=6.51D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.37D-05 Max=9.60D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.25D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.01D-06 Max=2.04D-05 LinEq1: Iter= 8 NonCon= 53 RMS=2.87D-07 Max=2.25D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.91D-08 Max=5.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.35D-09 Max=6.99D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 101.34 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 -0.000351387 0.000094880 0.000173378 2 6 -0.000351409 -0.000094986 0.000174308 3 6 0.020262616 0.004685211 -0.010321252 4 6 -0.003299090 0.004531756 -0.002928268 5 6 -0.003300141 -0.004532889 -0.002929757 6 6 0.020265647 -0.004683467 -0.010325156 7 1 -0.000317978 0.000144440 -0.000439256 8 1 -0.000103906 0.000089143 0.000396230 9 1 0.000037408 0.000166131 -0.000154915 10 1 -0.000970813 -0.000271404 0.001099267 11 1 -0.000971078 0.000271020 0.001099505 12 1 0.000036455 -0.000166632 -0.000154142 13 1 -0.000104046 -0.000088881 0.000396299 14 1 -0.000317737 -0.000144428 -0.000439056 15 6 -0.016039539 0.008505512 0.014371434 16 6 -0.016035858 -0.008505553 0.014365809 17 6 -0.000740283 -0.000084089 -0.000302272 18 8 -0.000927863 -0.000000322 -0.002169657 19 6 -0.000737933 0.000083575 -0.000302428 20 1 0.001483006 -0.000921482 -0.000662634 21 1 0.001484343 0.000922505 -0.000662736 22 8 0.000500584 -0.000438571 -0.000142568 23 8 0.000499002 0.000438530 -0.000142134 ------------------------------------------------------------------- Cartesian Forces: Max 0.020265647 RMS 0.005711613 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 0.53066 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031629 0.761126 1.447190 2 6 0 -1.031623 -0.761366 1.447086 3 6 0 -1.384957 -1.343937 0.116814 4 6 0 -2.379934 -0.685045 -0.663208 5 6 0 -2.379998 0.685018 -0.663095 6 6 0 -1.385122 1.343874 0.117051 7 1 0 -1.767550 1.134656 2.210892 8 1 0 -0.022718 -1.143803 1.764454 9 1 0 -1.273893 -2.438524 0.032745 10 1 0 -3.009514 -1.263577 -1.353532 11 1 0 -3.009618 1.263601 -1.353342 12 1 0 -1.274010 2.438456 0.033056 13 1 0 -0.022687 1.143529 1.764489 14 1 0 -1.767638 -1.135004 2.210643 15 6 0 0.187761 0.725644 -1.055781 16 6 0 0.187788 -0.725703 -1.055722 17 6 0 1.357993 -1.139755 -0.231744 18 8 0 2.010545 0.000095 0.277731 19 6 0 1.357874 1.139859 -0.231806 20 1 0 -0.088381 1.326206 -1.929754 21 1 0 -0.088159 -1.326303 -1.929744 22 8 0 1.821828 2.218196 0.105479 23 8 0 1.822097 -2.218029 0.105528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522492 0.000000 3 C 2.515161 1.494610 0.000000 4 C 2.891905 2.505415 1.425676 0.000000 5 C 2.505434 2.891886 2.390611 1.370063 0.000000 6 C 1.494598 2.515152 2.687811 2.390600 1.425657 7 H 1.124431 2.172531 3.267257 3.456411 2.972721 8 H 2.178833 1.124665 2.147200 3.414743 3.846343 9 H 3.506723 2.207241 1.103414 2.186862 3.385879 10 H 3.981896 3.465217 2.192615 1.098917 2.161022 11 H 3.465243 3.981878 3.405897 2.161020 1.098918 12 H 2.207252 3.506722 3.784947 3.385869 2.186866 13 H 1.124666 2.178835 3.279955 3.846298 3.414720 14 H 2.172528 1.124430 2.138743 2.972606 3.456275 15 C 2.784427 3.156333 2.851594 2.955878 2.597930 16 C 3.156297 2.784293 2.056837 2.597868 2.955980 17 C 3.484603 2.944811 2.772536 3.790121 4.181917 18 O 3.346883 3.346939 3.655373 4.542146 4.542152 19 C 2.944859 3.484686 3.716706 4.181817 3.790063 20 H 3.551449 4.080529 3.605443 3.301589 2.695748 21 H 4.080586 3.551375 2.422890 2.695841 3.301869 22 O 3.473537 4.338189 4.792952 5.164735 4.538357 23 O 4.338107 3.473523 3.324058 4.538508 5.164888 6 7 8 9 10 6 C 0.000000 7 H 2.138736 0.000000 8 H 3.280033 2.904329 0.000000 9 H 3.784972 4.213744 2.498111 0.000000 10 H 3.405887 4.472037 4.319391 2.512896 0.000000 11 H 2.192599 3.776655 4.943463 4.317373 2.527178 12 H 1.103409 2.585816 4.170858 4.876980 4.317366 13 H 2.147189 1.801083 2.287332 4.170798 4.943415 14 H 3.267152 2.269660 1.801086 2.585767 3.776524 15 C 2.057110 3.829058 3.390112 3.651476 3.777330 16 C 2.851770 4.237340 2.858761 2.501005 3.255877 17 C 3.716819 4.572574 2.427176 2.946791 4.510970 18 O 3.655422 4.392988 2.766407 4.098099 5.427603 19 C 2.772607 3.966747 3.332597 4.449833 5.109682 20 H 2.423069 4.472276 4.444371 4.407951 3.946141 21 H 3.605736 5.101132 3.699283 2.548404 2.978300 22 O 3.324019 4.300054 4.178228 5.592300 6.131339 23 O 4.793072 5.344027 2.703579 3.104685 5.136565 11 12 13 14 15 11 H 0.000000 12 H 2.512911 0.000000 13 H 4.319381 2.498101 0.000000 14 H 4.471891 4.213689 2.904414 0.000000 15 C 3.255945 2.501213 2.858818 4.237348 0.000000 16 C 3.777475 3.651602 3.389974 3.828885 1.451348 17 C 5.109807 4.449848 3.332358 3.966717 2.351211 18 O 5.427604 4.098021 2.766211 4.393093 2.372175 19 C 4.510892 2.946748 2.427171 4.572679 1.489857 20 H 2.978221 2.548616 3.699341 5.101015 1.095792 21 H 3.946488 4.408202 4.444291 4.472142 2.247317 22 O 5.136369 3.104509 2.703602 5.344150 2.499282 23 O 6.131519 5.592315 4.177972 4.300076 3.561587 16 17 18 19 20 16 C 0.000000 17 C 1.489885 0.000000 18 O 2.372198 1.408775 0.000000 19 C 2.351226 2.279614 1.408783 0.000000 20 H 2.247340 3.325086 3.322206 2.238170 0.000000 21 H 1.095802 2.238160 3.322174 3.325051 2.652510 22 O 3.561603 3.406566 2.232768 1.221402 2.930310 23 O 2.499301 1.221401 2.232765 3.406569 4.511530 21 22 23 21 H 0.000000 22 O 4.511503 0.000000 23 O 2.930288 4.436224 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272395 0.8875378 0.6783347 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2147371534 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.587078907856E-01 A.U. after 13 cycles Convg = 0.8893D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.43D-01 Max=4.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.49D-02 Max=2.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.26D-03 Max=8.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.82D-03 Max=2.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.63D-04 Max=5.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=6.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.00D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.65D-06 Max=1.74D-05 LinEq1: Iter= 8 NonCon= 41 RMS=2.29D-07 Max=1.39D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.97D-08 Max=4.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=7.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342809 0.000100994 -0.000102613 2 6 -0.000342739 -0.000101220 -0.000102174 3 6 0.028165123 0.006915689 -0.015127126 4 6 -0.004095951 0.005245107 -0.003698716 5 6 -0.004097062 -0.005246460 -0.003699712 6 6 0.028163422 -0.006912798 -0.015128499 7 1 -0.000487803 0.000227698 -0.000704367 8 1 -0.000155955 0.000126339 0.000587815 9 1 0.000100361 0.000246622 -0.000234095 10 1 -0.001402485 -0.000422858 0.001589152 11 1 -0.001402851 0.000422309 0.001589313 12 1 0.000100246 -0.000246500 -0.000234066 13 1 -0.000155995 -0.000126292 0.000587913 14 1 -0.000487546 -0.000227659 -0.000704297 15 6 -0.022603640 0.011016267 0.020540689 16 6 -0.022603326 -0.011017255 0.020537914 17 6 -0.001218272 -0.000110742 -0.000072048 18 8 -0.001227115 -0.000000486 -0.003320663 19 6 -0.001216060 0.000110239 -0.000072161 20 1 0.001848166 -0.001247200 -0.000816166 21 1 0.001848903 0.001248040 -0.000816321 22 8 0.000807621 -0.000653762 -0.000300058 23 8 0.000805768 0.000653930 -0.000299713 ------------------------------------------------------------------- Cartesian Forces: Max 0.028165123 RMS 0.007990388 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 0.79596 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031785 0.761172 1.446997 2 6 0 -1.031779 -0.761413 1.446893 3 6 0 -1.368250 -1.339749 0.107698 4 6 0 -2.382244 -0.682038 -0.665301 5 6 0 -2.382309 0.682010 -0.665189 6 6 0 -1.368416 1.339688 0.107935 7 1 0 -1.771201 1.136350 2.205587 8 1 0 -0.023832 -1.142959 1.768700 9 1 0 -1.272892 -2.436963 0.030965 10 1 0 -3.019738 -1.266864 -1.342350 11 1 0 -3.019845 1.266884 -1.342159 12 1 0 -1.273009 2.436896 0.031276 13 1 0 -0.023801 1.142685 1.768735 14 1 0 -1.771288 -1.136697 2.205337 15 6 0 0.174332 0.731919 -1.043376 16 6 0 0.174359 -0.731979 -1.043318 17 6 0 1.357188 -1.139803 -0.231665 18 8 0 2.010022 0.000095 0.276181 19 6 0 1.357070 1.139908 -0.231728 20 1 0 -0.076433 1.318199 -1.936110 21 1 0 -0.076208 -1.318291 -1.936100 22 8 0 1.822214 2.217899 0.105317 23 8 0 1.822482 -2.217732 0.105367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522585 0.000000 3 C 2.514121 1.497040 0.000000 4 C 2.892819 2.508270 1.434676 0.000000 5 C 2.508289 2.892800 2.390226 1.364048 0.000000 6 C 1.497027 2.514112 2.679437 2.390213 1.434657 7 H 1.123811 2.173445 3.270256 3.452811 2.970056 8 H 2.178343 1.124764 2.145953 3.420368 3.849252 9 H 3.505902 2.206911 1.104019 2.189797 3.382814 10 H 3.980621 3.462274 2.198946 1.098551 2.159391 11 H 3.462300 3.980604 3.409455 2.159391 1.098552 12 H 2.206923 3.505901 3.778619 3.382805 2.189803 13 H 1.124766 2.178346 3.275526 3.849208 3.420346 14 H 2.173443 1.123810 2.145638 2.969941 3.452675 15 C 2.767225 3.144230 2.827780 2.945896 2.584943 16 C 3.144194 2.767090 2.018382 2.584881 2.945997 17 C 3.484079 2.944130 2.753753 3.792221 4.182198 18 O 3.347035 3.347091 3.638171 4.543534 4.543540 19 C 2.944179 3.484163 3.700173 4.182098 3.792165 20 H 3.559268 4.084383 3.593136 3.306459 2.708697 21 H 4.084440 3.559196 2.418046 2.708792 3.306739 22 O 3.473826 4.338364 4.778695 5.165361 4.542097 23 O 4.338281 3.473811 3.309324 4.542247 5.165513 6 7 8 9 10 6 C 0.000000 7 H 2.145629 0.000000 8 H 3.275604 2.905068 0.000000 9 H 3.778642 4.212582 2.500863 0.000000 10 H 3.409443 4.463422 4.320814 2.511294 0.000000 11 H 2.198929 3.763329 4.945794 4.319235 2.533747 12 H 1.104013 2.582101 4.170666 4.873859 4.319230 13 H 2.145940 1.801190 2.285645 4.170606 4.945747 14 H 3.270150 2.273047 1.801192 2.582050 3.763198 15 C 2.018656 3.808467 3.385588 3.645611 3.779762 16 C 2.827958 4.222705 2.848794 2.481046 3.252349 17 C 3.700287 4.572514 2.430779 2.944302 4.517437 18 O 3.638222 4.394466 2.769611 4.095962 5.433536 19 C 2.753827 3.965677 3.334679 4.447438 5.116882 20 H 2.418223 4.478723 4.448110 4.404786 3.962088 21 H 3.593430 5.104100 3.709317 2.559849 3.003257 22 O 3.309287 4.300408 4.179724 5.590434 6.138714 23 O 4.778815 5.345591 2.707524 3.104019 5.142677 11 12 13 14 15 11 H 0.000000 12 H 2.511312 0.000000 13 H 4.320806 2.500853 0.000000 14 H 4.463275 4.212528 2.905153 0.000000 15 C 3.252419 2.481253 2.848851 4.222713 0.000000 16 C 3.779907 3.645737 3.385451 3.808294 1.463899 17 C 5.117006 4.447454 3.334439 3.965646 2.358255 18 O 5.433539 4.095885 2.769416 4.394570 2.376248 19 C 4.517363 2.944260 2.430775 4.572619 1.491340 20 H 3.003178 2.560055 3.709373 5.103982 1.097079 21 H 3.962435 4.405035 4.448029 4.478591 2.250132 22 O 5.142485 3.103843 2.707548 5.345714 2.498629 23 O 6.138893 5.590449 4.179469 4.300429 3.568816 16 17 18 19 20 16 C 0.000000 17 C 1.491370 0.000000 18 O 2.376273 1.408357 0.000000 19 C 2.358272 2.279710 1.408364 0.000000 20 H 2.250157 3.316953 3.314352 2.234198 0.000000 21 H 1.097090 2.234184 3.314316 3.316913 2.636491 22 O 3.568834 3.406460 2.232291 1.221484 2.929462 23 O 2.498649 1.221483 2.232287 3.406462 4.502923 21 22 23 21 H 0.000000 22 O 4.502892 0.000000 23 O 2.929438 4.435632 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2299190 0.8899033 0.6793052 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4711952426 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.645186796253E-01 A.U. after 13 cycles Convg = 0.6855D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.37D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.31D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.41D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.56D-03 Max=1.46D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.71D-04 Max=2.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=5.22D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.02D-06 Max=7.89D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.23D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 33 RMS=1.61D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.45D-08 Max=2.12D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=2.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.09 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 -0.000183054 0.000087884 -0.000665736 2 6 -0.000182748 -0.000088097 -0.000665948 3 6 0.033904558 0.008855892 -0.019204922 4 6 -0.004266790 0.005064996 -0.003952388 5 6 -0.004268537 -0.005066595 -0.003953054 6 6 0.033899791 -0.008851432 -0.019204593 7 1 -0.000651731 0.000302517 -0.000993882 8 1 -0.000212543 0.000144893 0.000756118 9 1 0.000216180 0.000350039 -0.000328355 10 1 -0.001714342 -0.000543836 0.002006047 11 1 -0.001714780 0.000543129 0.002006201 12 1 0.000216373 -0.000349853 -0.000328601 13 1 -0.000212523 -0.000144941 0.000756198 14 1 -0.000651500 -0.000302490 -0.000994006 15 6 -0.027625124 0.012265308 0.025433186 16 6 -0.027627184 -0.012267254 0.025432382 17 6 -0.001824047 -0.000141649 0.000461040 18 8 -0.001381188 -0.000000592 -0.004461908 19 6 -0.001821514 0.000141029 0.000460846 20 1 0.001945227 -0.001511515 -0.000738039 21 1 0.001945634 0.001512318 -0.000737956 22 8 0.001105923 -0.000882872 -0.000541440 23 8 0.001103919 0.000883119 -0.000541192 ------------------------------------------------------------------- Cartesian Forces: Max 0.033904558 RMS 0.009705959 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.06125 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031817 0.761204 1.446523 2 6 0 -1.031811 -0.761444 1.446418 3 6 0 -1.351700 -1.335318 0.098145 4 6 0 -2.384181 -0.679714 -0.667112 5 6 0 -2.384247 0.679685 -0.667001 6 6 0 -1.351869 1.335259 0.098383 7 1 0 -1.775207 1.138181 2.199416 8 1 0 -0.025111 -1.142178 1.773204 9 1 0 -1.271291 -2.434968 0.028881 10 1 0 -3.029896 -1.270250 -1.330648 11 1 0 -3.030006 1.270265 -1.330456 12 1 0 -1.271407 2.434902 0.029190 13 1 0 -0.025080 1.141904 1.773240 14 1 0 -1.775292 -1.138528 2.199165 15 6 0 0.160797 0.737645 -1.030743 16 6 0 0.160822 -0.737706 -1.030686 17 6 0 1.356195 -1.139866 -0.231300 18 8 0 2.009539 0.000095 0.274463 19 6 0 1.356079 1.139970 -0.231362 20 1 0 -0.066162 1.309932 -1.940510 21 1 0 -0.065935 -1.310020 -1.940500 22 8 0 1.822642 2.217561 0.105083 23 8 0 1.822909 -2.217394 0.105133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522648 0.000000 3 C 2.513135 1.499833 0.000000 4 C 2.893542 2.510497 1.442724 0.000000 5 C 2.510516 2.893523 2.389945 1.359400 0.000000 6 C 1.499818 2.513126 2.670576 2.389930 1.442703 7 H 1.123204 2.174447 3.273055 3.448561 2.966056 8 H 2.177853 1.124808 2.145452 3.425526 3.852182 9 H 3.504650 2.206228 1.104759 2.191768 3.379939 10 H 3.978919 3.458804 2.205000 1.098162 2.158596 11 H 3.458831 3.978902 3.412722 2.158596 1.098163 12 H 2.206242 3.504651 3.771705 3.379932 2.191776 13 H 1.124809 2.177856 3.271466 3.852138 3.425505 14 H 2.174444 1.123203 2.152311 2.965940 3.448425 15 C 2.749496 3.131439 2.803428 2.935651 2.571559 16 C 3.131402 2.749360 1.979677 2.571496 2.935752 17 C 3.483067 2.942875 2.734854 3.793690 4.182285 18 O 3.347068 3.347123 3.621097 4.544610 4.544618 19 C 2.942925 3.483151 3.683434 4.182185 3.793637 20 H 3.564490 4.085874 3.578557 3.309599 2.718925 21 H 4.085930 3.564417 2.410375 2.719019 3.309879 22 O 3.473957 4.338382 4.764393 5.166029 4.545227 23 O 4.338299 3.473941 3.294883 4.545375 5.166181 6 7 8 9 10 6 C 0.000000 7 H 2.152300 0.000000 8 H 3.271545 2.905947 0.000000 9 H 3.771728 4.211002 2.503384 0.000000 10 H 3.412708 4.453777 4.321925 2.509498 0.000000 11 H 2.204983 3.748594 4.947927 4.320836 2.540515 12 H 1.104753 2.577825 4.170173 4.869870 4.320833 13 H 2.145437 1.801273 2.284082 4.170113 4.947881 14 H 3.272949 2.276709 1.801275 2.577771 3.748461 15 C 1.979956 3.787145 3.380890 3.638564 3.781813 16 C 2.803607 4.207222 2.839008 2.460554 3.248733 17 C 3.683550 4.572040 2.434347 2.940861 4.523645 18 O 3.621151 4.396019 2.773232 4.093127 5.439308 19 C 2.734932 3.964043 3.336791 4.444207 5.123902 20 H 2.410554 4.482111 4.450416 4.399444 3.976555 21 H 3.578850 5.104332 3.717719 2.568434 3.026313 22 O 3.294848 4.300675 4.181467 5.587867 6.145997 23 O 4.764515 5.347181 2.711776 3.102778 5.148619 11 12 13 14 15 11 H 0.000000 12 H 2.509520 0.000000 13 H 4.321919 2.503375 0.000000 14 H 4.453630 4.210950 2.906033 0.000000 15 C 3.248805 2.460761 2.839066 4.207229 0.000000 16 C 3.781957 3.638689 3.380753 3.786969 1.475351 17 C 5.124025 4.444222 3.336551 3.964010 2.364980 18 O 5.439312 4.093049 2.773037 4.396122 2.380208 19 C 4.523575 2.940819 2.434345 4.572144 1.493176 20 H 3.026237 2.568636 3.717776 5.104214 1.098499 21 H 3.976901 4.399691 4.450333 4.481980 2.252109 22 O 5.148431 3.102601 2.711801 5.347303 2.498396 23 O 6.146175 5.587881 4.181211 4.300695 3.575624 16 17 18 19 20 16 C 0.000000 17 C 1.493207 0.000000 18 O 2.380235 1.407894 0.000000 19 C 2.365000 2.279836 1.407901 0.000000 20 H 2.252138 3.308475 3.306103 2.229987 0.000000 21 H 1.098510 2.229971 3.306064 3.308433 2.619952 22 O 3.575643 3.406324 2.231766 1.221507 2.928451 23 O 2.498418 1.221506 2.231762 3.406326 4.493915 21 22 23 21 H 0.000000 22 O 4.493881 0.000000 23 O 2.928426 4.434955 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2328541 0.8924077 0.6803126 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7587859094 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.712973846550E-01 A.U. after 13 cycles Convg = 0.4441D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.32D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.18D-02 Max=2.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.56D-03 Max=6.04D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.41D-03 Max=1.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.30D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.95D-05 Max=3.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.51D-06 Max=4.60D-05 LinEq1: Iter= 7 NonCon= 68 RMS=9.86D-07 Max=7.90D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.23D-07 Max=7.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.70D-08 Max=1.88D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.81D-09 Max=3.91D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077076 0.000064236 -0.001436166 2 6 0.000077652 -0.000064357 -0.001436996 3 6 0.038017626 0.010532866 -0.022623243 4 6 -0.004017734 0.004460593 -0.003852822 5 6 -0.004020185 -0.004462410 -0.003853112 6 6 0.038010718 -0.010527116 -0.022621796 7 1 -0.000804701 0.000364609 -0.001291227 8 1 -0.000271941 0.000144912 0.000898517 9 1 0.000369503 0.000462645 -0.000435543 10 1 -0.001920145 -0.000635567 0.002353254 11 1 -0.001920666 0.000634725 0.002353416 12 1 0.000369802 -0.000462392 -0.000435907 13 1 -0.000271875 -0.000145022 0.000898581 14 1 -0.000804492 -0.000364602 -0.001291540 15 6 -0.031419434 0.012656335 0.029344707 16 6 -0.031423153 -0.012658992 0.029345408 17 6 -0.002543052 -0.000165265 0.001182610 18 8 -0.001427091 -0.000000696 -0.005562927 19 6 -0.002540142 0.000164480 0.001182282 20 1 0.001849820 -0.001707702 -0.000517497 21 1 0.001849964 0.001708428 -0.000517225 22 8 0.001382294 -0.001109907 -0.000841460 23 8 0.001380154 0.001110199 -0.000841313 ------------------------------------------------------------------- Cartesian Forces: Max 0.038017626 RMS 0.011004230 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.32655 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031725 0.761222 1.445749 2 6 0 -1.031719 -0.761462 1.445644 3 6 0 -1.335332 -1.330674 0.088228 4 6 0 -2.385761 -0.677933 -0.668652 5 6 0 -2.385828 0.677903 -0.668541 6 6 0 -1.335505 1.330618 0.088467 7 1 0 -1.779540 1.140106 2.192399 8 1 0 -0.026560 -1.141510 1.777907 9 1 0 -1.269050 -2.432579 0.026458 10 1 0 -3.039845 -1.273686 -1.318522 11 1 0 -3.039958 1.273697 -1.318330 12 1 0 -1.269164 2.432515 0.026764 13 1 0 -0.026528 1.141235 1.777943 14 1 0 -1.779624 -1.140453 2.192147 15 6 0 0.147215 0.742856 -1.017903 16 6 0 0.147238 -0.742918 -1.017845 17 6 0 1.354988 -1.139934 -0.230648 18 8 0 2.009101 0.000095 0.272581 19 6 0 1.354874 1.140038 -0.230710 20 1 0 -0.057644 1.301562 -1.943052 21 1 0 -0.057416 -1.301646 -1.943041 22 8 0 1.823109 2.217186 0.104772 23 8 0 1.823375 -2.217018 0.104822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522684 0.000000 3 C 2.512184 1.502917 0.000000 4 C 2.894006 2.512102 1.449945 0.000000 5 C 2.512122 2.893987 2.389691 1.355836 0.000000 6 C 1.502900 2.512173 2.661292 2.389674 1.449923 7 H 1.122616 2.175509 3.275608 3.443601 2.960776 8 H 2.177401 1.124802 2.145619 3.430217 3.855064 9 H 3.503009 2.205231 1.105623 2.192944 3.377176 10 H 3.976756 3.454787 2.210782 1.097760 2.158451 11 H 3.454816 3.976738 3.415684 2.158451 1.097762 12 H 2.205247 3.503011 3.764272 3.377170 2.192954 13 H 1.124804 2.177404 3.267788 3.855020 3.430198 14 H 2.175507 1.122614 2.158716 2.960659 3.443463 15 C 2.731266 3.117999 2.778668 2.925164 2.557847 16 C 3.117962 2.731128 1.940843 2.557782 2.925265 17 C 3.481537 2.941014 2.715859 3.794536 4.182104 18 O 3.346978 3.347033 3.604187 4.545377 4.545386 19 C 2.941066 3.481622 3.666517 4.182005 3.794485 20 H 3.567180 4.085113 3.561917 3.310986 2.726494 21 H 4.085168 3.567106 2.399993 2.726587 3.311264 22 O 3.473921 4.338239 4.750087 5.166670 4.547808 23 O 4.338156 3.473904 3.280749 4.547953 5.166823 6 7 8 9 10 6 C 0.000000 7 H 2.158702 0.000000 8 H 3.267868 2.906977 0.000000 9 H 3.764294 4.209035 2.505637 0.000000 10 H 3.415668 4.443121 4.322642 2.507533 0.000000 11 H 2.210764 3.732522 4.949795 4.322157 2.547382 12 H 1.105615 2.573087 4.169439 4.865094 4.322155 13 H 2.145604 1.801339 2.282745 4.169377 4.949749 14 H 3.275500 2.280559 1.801341 2.573030 3.732386 15 C 1.941127 3.765133 3.376031 3.630411 3.783406 16 C 2.778849 4.190933 2.829365 2.439548 3.244938 17 C 3.666635 4.571105 2.437821 2.936429 4.529450 18 O 3.604244 4.397627 2.777262 4.089591 5.444812 19 C 2.715940 3.961819 3.338916 4.440124 5.130589 20 H 2.400175 4.482516 4.451416 4.392070 3.989418 21 H 3.562211 5.101934 3.724520 2.574100 3.047242 22 O 3.280717 4.300856 4.183478 5.584612 6.153070 23 O 4.750212 5.348762 2.716282 3.100920 5.154289 11 12 13 14 15 11 H 0.000000 12 H 2.507558 0.000000 13 H 4.322639 2.505628 0.000000 14 H 4.442973 4.208984 2.907062 0.000000 15 C 3.245014 2.439755 2.829425 4.190940 0.000000 16 C 3.783549 3.630534 3.375894 3.764954 1.485774 17 C 5.130713 4.440138 3.338676 3.961784 2.371368 18 O 5.444819 4.089513 2.777067 4.397729 2.384043 19 C 4.529384 2.936386 2.437819 4.571209 1.495281 20 H 3.047171 2.574299 3.724578 5.101816 1.100010 21 H 3.989763 4.392314 4.451331 4.482383 2.253385 22 O 5.154105 3.100742 2.716308 5.348883 2.498533 23 O 6.153248 5.584626 4.183221 4.300874 3.582022 16 17 18 19 20 16 C 0.000000 17 C 1.495313 0.000000 18 O 2.384072 1.407398 0.000000 19 C 2.371389 2.279972 1.407404 0.000000 20 H 2.253416 3.299812 3.297617 2.225626 0.000000 21 H 1.100022 2.225607 3.297575 3.299767 2.603208 22 O 3.582042 3.406156 2.231198 1.221491 2.927317 23 O 2.498557 1.221490 2.231194 3.406157 4.484688 21 22 23 21 H 0.000000 22 O 4.484651 0.000000 23 O 2.927290 4.434204 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2360425 0.8950501 0.6813585 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0772954955 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.788177612034E-01 A.U. after 13 cycles Convg = 0.3265D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.28D-01 Max=3.44D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.75D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.30D-03 Max=1.19D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.14D-04 Max=1.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.73D-05 Max=3.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.17D-06 Max=5.32D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.84D-07 Max=7.96D-06 LinEq1: Iter= 8 NonCon= 25 RMS=1.32D-07 Max=1.51D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.93D-08 Max=1.67D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=3.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.41 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 0.000386269 0.000036478 -0.002330685 2 6 0.000387105 -0.000036466 -0.002332039 3 6 0.041026980 0.011966323 -0.025474795 4 6 -0.003545163 0.003758426 -0.003558425 5 6 -0.003548276 -0.003760445 -0.003558331 6 6 0.041018927 -0.011959675 -0.025472906 7 1 -0.000942834 0.000412802 -0.001582634 8 1 -0.000332142 0.000129591 0.001014225 9 1 0.000539356 0.000572395 -0.000548485 10 1 -0.002043403 -0.000703801 0.002642548 11 1 -0.002044014 0.000702840 0.002642728 12 1 0.000539660 -0.000572079 -0.000548893 13 1 -0.000332040 -0.000129748 0.001014283 14 1 -0.000942639 -0.000412814 -0.001583113 15 6 -0.034313437 0.012589635 0.032549464 16 6 -0.034317984 -0.012592642 0.032551019 17 6 -0.003333137 -0.000175567 0.001996889 18 8 -0.001405447 -0.000000786 -0.006605262 19 6 -0.003329887 0.000174594 0.001996442 20 1 0.001639753 -0.001845297 -0.000229826 21 1 0.001639695 0.001845927 -0.000229420 22 8 0.001627468 -0.001324198 -0.001176423 23 8 0.001625191 0.001324506 -0.001176361 ------------------------------------------------------------------- Cartesian Forces: Max 0.041026980 RMS 0.012017669 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.59185 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031517 0.761228 1.444675 2 6 0 -1.031510 -0.761468 1.444569 3 6 0 -1.319156 -1.325858 0.078025 4 6 0 -2.387018 -0.676564 -0.669944 5 6 0 -2.387086 0.676533 -0.669832 6 6 0 -1.319332 1.325805 0.078265 7 1 0 -1.784155 1.142083 2.184594 8 1 0 -0.028176 -1.140985 1.782744 9 1 0 -1.266196 -2.429855 0.023696 10 1 0 -3.049482 -1.277137 -1.306054 11 1 0 -3.049597 1.277144 -1.305860 12 1 0 -1.266309 2.429792 0.024001 13 1 0 -0.028144 1.140709 1.782781 14 1 0 -1.784239 -1.142431 2.184340 15 6 0 0.133638 0.747618 -1.004879 16 6 0 0.133660 -0.747681 -1.004820 17 6 0 1.353561 -1.140001 -0.229723 18 8 0 2.008706 0.000094 0.270544 19 6 0 1.353447 1.140105 -0.229786 20 1 0 -0.050819 1.293202 -1.943926 21 1 0 -0.050592 -1.293284 -1.943912 22 8 0 1.823607 2.216777 0.104385 23 8 0 1.823873 -2.216609 0.104435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522696 0.000000 3 C 2.511254 1.506226 0.000000 4 C 2.894173 2.513121 1.456492 0.000000 5 C 2.513141 2.894154 2.389422 1.353097 0.000000 6 C 1.506207 2.511242 2.651663 2.389403 1.456469 7 H 1.122050 2.176608 3.277895 3.437922 2.954321 8 H 2.177016 1.124756 2.146363 3.434458 3.857844 9 H 3.501038 2.203967 1.106601 2.193492 3.374466 10 H 3.974119 3.450225 2.216320 1.097353 2.158790 11 H 3.450255 3.974101 3.418360 2.158790 1.097354 12 H 2.203984 3.501041 3.756411 3.374462 2.193505 13 H 1.124758 2.177019 3.264485 3.857801 3.434440 14 H 2.176605 1.122048 2.164834 2.954202 3.437783 15 C 2.712579 3.103982 2.753651 2.914478 2.543887 16 C 3.103944 2.712438 1.901977 2.543819 2.914578 17 C 3.479494 2.938555 2.696788 3.794799 4.181618 18 O 3.346769 3.346824 3.587462 4.545852 4.545863 19 C 2.938609 3.479579 3.649456 4.181519 3.794750 20 H 3.567545 4.082319 3.543507 3.310715 2.731618 21 H 4.082372 3.567469 2.387163 2.731708 3.310992 22 O 3.473720 4.337941 4.735812 5.167240 4.549912 23 O 4.337858 3.473702 3.266920 4.550055 5.167392 6 7 8 9 10 6 C 0.000000 7 H 2.164819 0.000000 8 H 3.264565 2.908152 0.000000 9 H 3.756432 4.206721 2.507614 0.000000 10 H 3.418342 4.431513 4.322904 2.505414 0.000000 11 H 2.216300 3.715220 4.951345 4.323202 2.554281 12 H 1.106591 2.567980 4.168525 4.859647 4.323202 13 H 2.146346 1.801397 2.281695 4.168463 4.951299 14 H 3.277785 2.284514 1.801399 2.567919 3.715082 15 C 1.902267 3.742495 3.371030 3.621303 3.784520 16 C 2.753834 4.173917 2.819821 2.418088 3.240903 17 C 3.649577 4.569694 2.441151 2.931053 4.534763 18 O 3.587522 4.399264 2.781672 4.085410 5.449977 19 C 2.696874 3.959013 3.341037 4.435245 5.136847 20 H 2.387350 4.480175 4.451275 4.382902 4.000688 21 H 3.543801 5.097139 3.729835 2.577008 3.066017 22 O 3.266891 4.300952 4.185756 5.580733 6.159851 23 O 4.735939 5.350303 2.720987 3.098470 5.159619 11 12 13 14 15 11 H 0.000000 12 H 2.505443 0.000000 13 H 4.322904 2.507607 0.000000 14 H 4.431362 4.206672 2.908238 0.000000 15 C 3.240984 2.418296 2.819883 4.173925 0.000000 16 C 3.784662 3.621425 3.370892 3.742312 1.495299 17 C 5.136970 4.435258 3.340796 3.958976 2.377432 18 O 5.449985 4.085332 2.781478 4.399364 2.387755 19 C 4.534701 2.931011 2.441151 4.569797 1.497581 20 H 3.065951 2.577205 3.729894 5.097021 1.101588 21 H 4.001030 4.383144 4.451188 4.480039 2.254109 22 O 5.159440 3.098292 2.721013 5.350424 2.498978 23 O 6.160029 5.580747 4.185499 4.300969 3.588051 16 17 18 19 20 16 C 0.000000 17 C 1.497614 0.000000 18 O 2.387786 1.406876 0.000000 19 C 2.377456 2.280106 1.406882 0.000000 20 H 2.254142 3.291087 3.289020 2.221189 0.000000 21 H 1.101602 2.221168 3.288975 3.291039 2.586487 22 O 3.588073 3.405955 2.230594 1.221451 2.926096 23 O 2.499003 1.221450 2.230590 3.405956 4.475380 21 22 23 21 H 0.000000 22 O 4.475340 0.000000 23 O 2.926068 4.433386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2394664 0.8978216 0.6824405 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4248443929 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.869230631674E-01 A.U. after 12 cycles Convg = 0.9274D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.25D-01 Max=3.10D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=2.21D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.20D-03 Max=4.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.20D-03 Max=1.03D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.06D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.71D-05 Max=3.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.30D-06 Max=6.60D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.08D-06 Max=8.48D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.46D-07 Max=1.67D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=1.36D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.68 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 0.000708319 0.000007971 -0.003281534 2 6 0.000709371 -0.000007802 -0.003283261 3 6 0.043236864 0.013157579 -0.027811272 4 6 -0.002973536 0.003106275 -0.003170348 5 6 -0.002977210 -0.003108489 -0.003169887 6 6 0.043229016 -0.013150613 -0.027809881 7 1 -0.001064218 0.000447978 -0.001859257 8 1 -0.000391541 0.000103060 0.001104530 9 1 0.000709111 0.000671953 -0.000660451 10 1 -0.002104913 -0.000754491 0.002885257 11 1 -0.002105613 0.000753424 0.002885465 12 1 0.000709377 -0.000671595 -0.000660871 13 1 -0.000391410 -0.000103254 0.001104598 14 1 -0.001064024 -0.000448000 -0.001859862 15 6 -0.036499498 0.012308585 0.035195164 16 6 -0.036503728 -0.012311417 0.035196633 17 6 -0.004150002 -0.000173562 0.002840001 18 8 -0.001349508 -0.000000867 -0.007580513 19 6 -0.004146517 0.000172421 0.002839487 20 1 0.001374388 -0.001938338 0.000076276 21 1 0.001374190 0.001938879 0.000076747 22 8 0.001836754 -0.001520923 -0.001528508 23 8 0.001834328 0.001521226 -0.001528513 ------------------------------------------------------------------- Cartesian Forces: Max 0.043236864 RMS 0.012817045 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.85716 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031204 0.761224 1.443311 2 6 0 -1.031197 -0.761464 1.443205 3 6 0 -1.303172 -1.320912 0.067608 4 6 0 -2.387989 -0.675501 -0.671014 5 6 0 -2.388059 0.675470 -0.670903 6 6 0 -1.303351 1.320861 0.067847 7 1 0 -1.789014 1.144083 2.176060 8 1 0 -0.029956 -1.140620 1.787664 9 1 0 -1.262787 -2.426858 0.020613 10 1 0 -3.058758 -1.280589 -1.293284 11 1 0 -3.058877 1.280591 -1.293090 12 1 0 -1.262898 2.426797 0.020915 13 1 0 -0.029924 1.140343 1.787701 14 1 0 -1.789097 -1.144431 2.175802 15 6 0 0.120107 0.752002 -0.991692 16 6 0 0.120128 -0.752067 -0.991633 17 6 0 1.351914 -1.140064 -0.228543 18 8 0 2.008349 0.000094 0.268361 19 6 0 1.351802 1.140167 -0.228606 20 1 0 -0.045534 1.284911 -1.943359 21 1 0 -0.045308 -1.284991 -1.943343 22 8 0 1.824130 2.216339 0.103921 23 8 0 1.824395 -2.216171 0.103971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522688 0.000000 3 C 2.510342 1.509709 0.000000 4 C 2.894031 2.513603 1.462514 0.000000 5 C 2.513624 2.894012 2.389125 1.350971 0.000000 6 C 1.509688 2.510329 2.641773 2.389104 1.462489 7 H 1.121507 2.177722 3.279911 3.431543 2.946803 8 H 2.176715 1.124676 2.147599 3.438278 3.860490 9 H 3.498795 2.202485 1.107680 2.193554 3.371775 10 H 3.971011 3.445122 2.221651 1.096942 2.159482 11 H 3.445154 3.970993 3.420791 2.159482 1.096944 12 H 2.202504 3.498800 3.748216 3.371772 2.193569 13 H 1.124677 2.176717 3.261543 3.860446 3.438262 14 H 2.177719 1.121505 2.170657 2.946682 3.431402 15 C 2.693482 3.089467 2.728519 2.903644 2.529755 16 C 3.089428 2.693338 1.863158 2.529685 2.903744 17 C 3.476959 2.935524 2.677666 3.794533 4.180818 18 O 3.346448 3.346501 3.570929 4.546059 4.546070 19 C 2.935579 3.477044 3.632291 4.180720 3.794487 20 H 3.565856 4.077744 3.523628 3.308953 2.734590 21 H 4.077795 3.565777 2.372222 2.734676 3.309228 22 O 3.473364 4.337497 4.721597 5.167708 4.551611 23 O 4.337414 3.473345 3.253381 4.551752 5.167861 6 7 8 9 10 6 C 0.000000 7 H 2.170641 0.000000 8 H 3.261624 2.909468 0.000000 9 H 3.748236 4.204104 2.509333 0.000000 10 H 3.420771 4.419008 4.322670 2.503152 0.000000 11 H 2.221631 3.696780 4.952542 4.323995 2.561180 12 H 1.107670 2.562577 4.167495 4.853655 4.323996 13 H 2.147580 1.801454 2.280963 4.167431 4.952497 14 H 3.279800 2.288514 1.801455 2.562511 3.696639 15 C 1.863452 3.719291 3.365912 3.611414 3.785178 16 C 2.728702 4.156258 2.810337 2.396251 3.236610 17 C 3.632413 4.567808 2.444311 2.924821 4.539543 18 O 3.570992 4.400908 2.786431 4.080662 5.454765 19 C 2.677755 3.955649 3.343141 4.429656 5.142630 20 H 2.372413 4.475395 4.450166 4.372198 4.010474 21 H 3.523921 5.090225 3.733831 2.577448 3.082771 22 O 3.253355 4.300965 4.188293 5.576313 6.166302 23 O 4.721726 5.351783 2.725849 3.095485 5.164574 11 12 13 14 15 11 H 0.000000 12 H 2.503185 0.000000 13 H 4.322673 2.509327 0.000000 14 H 4.418855 4.204056 2.909554 0.000000 15 C 3.236693 2.396458 2.810399 4.156265 0.000000 16 C 3.785319 3.611535 3.365773 3.719104 1.504069 17 C 5.142753 4.429669 3.342899 3.955609 2.383204 18 O 5.454776 4.080585 2.786237 4.401007 2.391351 19 C 4.539486 2.924780 2.444312 4.567911 1.500015 20 H 3.082710 2.577644 3.733892 5.090108 1.103222 21 H 4.010815 4.372437 4.450076 4.475256 2.254406 22 O 5.164399 3.095307 2.725875 5.351903 2.499669 23 O 6.166480 5.576328 4.188035 4.300981 3.593763 16 17 18 19 20 16 C 0.000000 17 C 1.500049 0.000000 18 O 2.391383 1.406336 0.000000 19 C 2.383229 2.280230 1.406341 0.000000 20 H 2.254441 3.282371 3.280381 2.216727 0.000000 21 H 1.103236 2.216704 3.280334 3.282321 2.569902 22 O 3.593786 3.405724 2.229959 1.221398 2.924817 23 O 2.499696 1.221397 2.229954 3.405724 4.466069 21 22 23 21 H 0.000000 22 O 4.466027 0.000000 23 O 2.924788 4.432510 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2431016 0.9007094 0.6835536 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7988834220 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.954844955590E-01 A.U. after 12 cycles Convg = 0.7771D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.22D-01 Max=2.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.98D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.85D-03 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.09D-03 Max=9.77D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.01D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.76D-05 Max=3.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.51D-06 Max=7.12D-05 LinEq1: Iter= 7 NonCon= 54 RMS=1.12D-06 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.45D-07 Max=1.52D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.96D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001019363 -0.000019837 -0.004236985 2 6 0.001020550 0.000020163 -0.004238875 3 6 0.044736419 0.014079279 -0.029617106 4 6 -0.002370727 0.002546842 -0.002742230 5 6 -0.002374793 -0.002549273 -0.002741457 6 6 0.044730621 -0.014072811 -0.029617497 7 1 -0.001168254 0.000471514 -0.002115144 8 1 -0.000449108 0.000069052 0.001171415 9 1 0.000867587 0.000756314 -0.000766174 10 1 -0.002119822 -0.000792099 0.003089296 11 1 -0.002120601 0.000790946 0.003089550 12 1 0.000867808 -0.000755956 -0.000766597 13 1 -0.000448957 -0.000069278 0.001171506 14 1 -0.001168048 -0.000471527 -0.002115814 15 6 -0.038017480 0.011915505 0.037300569 16 6 -0.038019820 -0.011917413 0.037300658 17 6 -0.004954897 -0.000163032 0.003672337 18 8 -0.001281408 -0.000000918 -0.008483997 19 6 -0.004951311 0.000161762 0.003671859 20 1 0.001093538 -0.001998494 0.000371608 21 1 0.001093267 0.001998969 0.000372066 22 8 0.002009340 -0.001697322 -0.001884469 23 8 0.002006733 0.001697613 -0.001884518 ------------------------------------------------------------------- Cartesian Forces: Max 0.044736419 RMS 0.013414972 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.12248 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030798 0.761210 1.441669 2 6 0 -1.030791 -0.761450 1.441562 3 6 0 -1.287377 -1.315875 0.057035 4 6 0 -2.388712 -0.674665 -0.671892 5 6 0 -2.388783 0.674633 -0.671780 6 6 0 -1.287556 1.315826 0.057274 7 1 0 -1.794095 1.146086 2.166830 8 1 0 -0.031903 -1.140420 1.792639 9 1 0 -1.258882 -2.423646 0.017224 10 1 0 -3.067675 -1.284047 -1.280202 11 1 0 -3.067797 1.284043 -1.280006 12 1 0 -1.258992 2.423586 0.017525 13 1 0 -0.031870 1.140142 1.792677 14 1 0 -1.794177 -1.146434 2.166570 15 6 0 0.106660 0.756075 -0.978357 16 6 0 0.106680 -0.756140 -0.978298 17 6 0 1.350054 -1.140120 -0.227120 18 8 0 2.008024 0.000094 0.266032 19 6 0 1.349944 1.140222 -0.227183 20 1 0 -0.041588 1.276692 -1.941574 21 1 0 -0.041362 -1.276770 -1.941557 22 8 0 1.824674 2.215874 0.103382 23 8 0 1.824939 -2.215706 0.103432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522660 0.000000 3 C 2.509447 1.513320 0.000000 4 C 2.893579 2.513596 1.468136 0.000000 5 C 2.513619 2.893560 2.388805 1.349298 0.000000 6 C 1.513298 2.509434 2.631702 2.388782 1.468110 7 H 1.120986 2.178840 3.281654 3.424477 2.938303 8 H 2.176504 1.124567 2.149260 3.441713 3.862986 9 H 3.496336 2.200831 1.108851 2.193246 3.369085 10 H 3.967432 3.439477 2.226809 1.096530 2.160439 11 H 3.439510 3.967414 3.423033 2.160440 1.096532 12 H 2.200852 3.496342 3.739777 3.369083 2.193263 13 H 1.124568 2.176506 3.258952 3.862942 3.441697 14 H 2.178838 1.120985 2.176164 2.938180 3.424335 15 C 2.674016 3.074522 2.703397 2.892718 2.515523 16 C 3.074483 2.673872 1.824448 2.515452 2.892818 17 C 3.473956 2.931947 2.658510 3.793790 4.179707 18 O 3.346022 3.346075 3.554592 4.546019 4.546031 19 C 2.932004 3.474042 3.615059 4.179608 3.793746 20 H 3.562385 4.071628 3.502547 3.305885 2.735722 21 H 4.071677 3.562304 2.355515 2.735805 3.306159 22 O 3.472864 4.336919 4.707469 5.168064 4.552968 23 O 4.336835 3.472844 3.240117 4.553107 5.168216 6 7 8 9 10 6 C 0.000000 7 H 2.176148 0.000000 8 H 3.259034 2.910919 0.000000 9 H 3.739796 4.201220 2.510825 0.000000 10 H 3.423011 4.405630 4.321908 2.500746 0.000000 11 H 2.226788 3.677231 4.953365 4.324574 2.568090 12 H 1.108840 2.556922 4.166403 4.847231 4.324577 13 H 2.149240 1.801517 2.280563 4.166338 4.953321 14 H 3.281542 2.292521 1.801518 2.556853 3.677087 15 C 1.824744 3.695562 3.360702 3.600904 3.785447 16 C 2.703581 4.138024 2.800888 2.374109 3.232083 17 C 3.615182 4.565459 2.447292 2.917823 4.543790 18 O 3.554656 4.402550 2.791524 4.075425 5.459174 19 C 2.658601 3.951748 3.345223 4.423444 5.147940 20 H 2.355709 4.468481 4.448244 4.360182 4.018955 21 H 3.502838 5.081451 3.736696 2.575752 3.097743 22 O 3.240091 4.300901 4.191083 5.571434 6.172425 23 O 4.707598 5.353192 2.730847 3.092025 5.169149 11 12 13 14 15 11 H 0.000000 12 H 2.500783 0.000000 13 H 4.321914 2.510820 0.000000 14 H 4.405475 4.201173 2.911005 0.000000 15 C 3.232169 2.374316 2.800951 4.138029 0.000000 16 C 3.785589 3.601025 3.360563 3.695373 1.512216 17 C 5.148063 4.423457 3.344980 3.951706 2.388712 18 O 5.459187 4.075348 2.791330 4.402647 2.394827 19 C 4.543738 2.917782 2.447293 4.565561 1.502526 20 H 3.097688 2.575948 3.736759 5.081334 1.104901 21 H 4.019294 4.360419 4.448152 4.468338 2.254357 22 O 5.168979 3.091847 2.730874 5.353311 2.500549 23 O 6.172602 5.571448 4.190824 4.300916 3.599199 16 17 18 19 20 16 C 0.000000 17 C 1.502561 0.000000 18 O 2.394861 1.405777 0.000000 19 C 2.388738 2.280342 1.405782 0.000000 20 H 2.254393 3.273682 3.271717 2.212265 0.000000 21 H 1.104915 2.212240 3.271668 3.273631 2.553462 22 O 3.599223 3.405464 2.229294 1.221339 2.923498 23 O 2.500578 1.221338 2.229289 3.405463 4.456772 21 22 23 21 H 0.000000 22 O 4.456728 0.000000 23 O 2.923467 4.431580 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469256 0.9037013 0.6846923 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1969763037 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.104366981696 A.U. after 12 cycles Convg = 0.8062D-08 -V/T = 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.21D-01 Max=2.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.95D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.54D-03 Max=3.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.75D-04 Max=1.02D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.96D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.82D-05 Max=3.31D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.60D-06 Max=6.77D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.10D-06 Max=9.04D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.38D-07 Max=1.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.58 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 0.001301625 -0.000046135 -0.005155970 2 6 0.001302815 0.000046603 -0.005157740 3 6 0.045447478 0.014670715 -0.030805768 4 6 -0.001772687 0.002077621 -0.002298144 5 6 -0.001776925 -0.002080290 -0.002297106 6 6 0.045446050 -0.014665815 -0.030809539 7 1 -0.001254719 0.000484143 -0.002344821 8 1 -0.000504145 0.000030397 0.001216356 9 1 0.001007357 0.000820538 -0.000861519 10 1 -0.002097994 -0.000818986 0.003258434 11 1 -0.002098828 0.000817765 0.003258746 12 1 0.001007556 -0.000820239 -0.000861960 13 1 -0.000503984 -0.000030652 0.001216497 14 1 -0.001254477 -0.000484124 -0.002345473 15 6 -0.038775632 0.011416878 0.038776518 16 6 -0.038774138 -0.011416905 0.038773615 17 6 -0.005713068 -0.000148530 0.004469038 18 8 -0.001211818 -0.000000935 -0.009309087 19 6 -0.005709569 0.000147216 0.004468747 20 1 0.000822269 -0.002032620 0.000638090 21 1 0.000821992 0.002033073 0.000638442 22 8 0.002146834 -0.001850279 -0.002233645 23 8 0.002144007 0.001850562 -0.002233709 ------------------------------------------------------------------- Cartesian Forces: Max 0.045447478 RMS 0.013778933 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.38780 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030310 0.761188 1.439750 2 6 0 -1.030302 -0.761428 1.439643 3 6 0 -1.271769 -1.310789 0.046358 4 6 0 -2.389218 -0.673997 -0.672598 5 6 0 -2.389290 0.673964 -0.672486 6 6 0 -1.271949 1.310741 0.046595 7 1 0 -1.799407 1.148085 2.156894 8 1 0 -0.034032 -1.140389 1.797668 9 1 0 -1.254524 -2.420269 0.013534 10 1 0 -3.076282 -1.287532 -1.266728 11 1 0 -3.076407 1.287523 -1.266531 12 1 0 -1.254634 2.420210 0.013833 13 1 0 -0.033999 1.140110 1.797706 14 1 0 -1.799488 -1.148432 2.156631 15 6 0 0.093335 0.759885 -0.964879 16 6 0 0.093356 -0.759949 -0.964822 17 6 0 1.347980 -1.140170 -0.225458 18 8 0 2.007723 0.000094 0.263542 19 6 0 1.347870 1.140272 -0.225521 20 1 0 -0.038765 1.268503 -1.938767 21 1 0 -0.038541 -1.268579 -1.938748 22 8 0 1.825241 2.215381 0.102765 23 8 0 1.825505 -2.215213 0.102815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522616 0.000000 3 C 2.508572 1.517019 0.000000 4 C 2.892819 2.513137 1.473463 0.000000 5 C 2.513161 2.892799 2.388480 1.347962 0.000000 6 C 1.516997 2.508558 2.621530 2.388455 1.473436 7 H 1.120489 2.179957 3.283112 3.416707 2.928846 8 H 2.176389 1.124431 2.151306 3.444798 3.865330 9 H 3.493713 2.199049 1.110099 2.192663 3.366392 10 H 3.963367 3.433259 2.231816 1.096117 2.161608 11 H 3.433293 3.963348 3.425146 2.161608 1.096118 12 H 2.199071 3.493720 3.731180 3.366391 2.192681 13 H 1.124433 2.176390 3.256716 3.865287 3.444784 14 H 2.179955 1.120487 2.181307 2.928721 3.416562 15 C 2.654208 3.059195 2.678395 2.881755 2.501260 16 C 3.059158 2.654065 1.785911 2.501191 2.881857 17 C 3.470496 2.927838 2.639333 3.792611 4.178290 18 O 3.345501 3.345553 3.538454 4.545750 4.545765 19 C 2.927896 3.470582 3.597795 4.178191 3.792570 20 H 3.557373 4.064162 3.480483 3.301684 2.735308 21 H 4.064211 3.557291 2.337366 2.735387 3.301956 22 O 3.472229 4.336215 4.693456 5.168303 4.554036 23 O 4.336131 3.472208 3.227116 4.554173 5.168455 6 7 8 9 10 6 C 0.000000 7 H 2.181291 0.000000 8 H 3.256798 2.912508 0.000000 9 H 3.731197 4.198099 2.512136 0.000000 10 H 3.425121 4.391335 4.320585 2.498193 0.000000 11 H 2.231795 3.656502 4.953798 4.324991 2.575055 12 H 1.110087 2.551037 4.165309 4.840478 4.324995 13 H 2.151285 1.801596 2.280499 4.165243 4.953755 14 H 3.282999 2.296517 1.801597 2.550964 3.656356 15 C 1.786203 3.671326 3.355432 3.589901 3.785432 16 C 2.678578 4.119254 2.791471 2.351728 3.227397 17 C 3.597917 4.562648 2.450102 2.910120 4.547532 18 O 3.538518 4.404192 2.796964 4.069756 5.463223 19 C 2.639424 3.947318 3.347292 4.416679 5.152811 20 H 2.337560 4.459686 4.445641 4.347020 4.026345 21 H 3.480772 5.071015 3.738618 2.572239 3.111243 22 O 3.227090 4.300772 4.194137 5.566162 6.178254 23 O 4.693584 5.354531 2.735992 3.088138 5.173369 11 12 13 14 15 11 H 0.000000 12 H 2.498233 0.000000 13 H 4.320594 2.512132 0.000000 14 H 4.391178 4.198054 2.912594 0.000000 15 C 3.227485 2.351930 2.791534 4.119257 0.000000 16 C 3.785574 3.590021 3.355295 3.671137 1.519834 17 C 5.152934 4.416692 3.347049 3.947274 2.393969 18 O 5.463239 4.069679 2.796770 4.404288 2.398163 19 C 4.547485 2.910079 2.450104 4.562750 1.505059 20 H 3.111194 2.572433 3.738681 5.070898 1.106617 21 H 4.026681 4.347254 4.445548 4.459540 2.253991 22 O 5.173204 3.087959 2.736020 5.354649 2.501565 23 O 6.178431 5.566176 4.193877 4.300785 3.604385 16 17 18 19 20 16 C 0.000000 17 C 1.505094 0.000000 18 O 2.398196 1.405199 0.000000 19 C 2.393995 2.280442 1.405203 0.000000 20 H 2.254028 3.264995 3.262996 2.207807 0.000000 21 H 1.106632 2.207780 3.262945 3.264942 2.537081 22 O 3.604407 3.405177 2.228597 1.221275 2.922148 23 O 2.501595 1.221274 2.228592 3.405176 4.447452 21 22 23 21 H 0.000000 22 O 4.447407 0.000000 23 O 2.922116 4.430594 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2509230 0.9067872 0.6858508 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6173061418 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.113403910796 A.U. after 12 cycles Convg = 0.6605D-08 -V/T = 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.19D-01 Max=2.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.92D-02 Max=2.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=3.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.57D-04 Max=1.03D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.84D-05 Max=3.07D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.56D-06 Max=5.56D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.07D-06 Max=8.86D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.30D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-08 Max=9.73D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001538042 -0.000069827 -0.006001648 2 6 0.001539063 0.000070409 -0.006002940 3 6 0.045171938 0.014839195 -0.031228942 4 6 -0.001201108 0.001681789 -0.001845378 5 6 -0.001205206 -0.001684744 -0.001844161 6 6 0.045177413 -0.014837111 -0.031237812 7 1 -0.001322894 0.000485315 -0.002541338 8 1 -0.000556042 -0.000010925 0.001239617 9 1 0.001122529 0.000858495 -0.000942758 10 1 -0.002045162 -0.000835259 0.003392109 11 1 -0.002046016 0.000834000 0.003392498 12 1 0.001122756 -0.000858336 -0.000943242 13 1 -0.000555883 0.000010642 0.001239831 14 1 -0.001322595 -0.000485232 -0.002541860 15 6 -0.038581027 0.010760311 0.039449307 16 6 -0.038573642 -0.010757385 0.039441669 17 6 -0.006389189 -0.000134820 0.005212315 18 8 -0.001140278 -0.000000890 -0.010043060 19 6 -0.006386021 0.000133581 0.005212439 20 1 0.000576280 -0.002042364 0.000862634 21 1 0.000576063 0.002042859 0.000862768 22 8 0.002252048 -0.001974677 -0.002566006 23 8 0.002248933 0.001974974 -0.002566042 ------------------------------------------------------------------- Cartesian Forces: Max 0.045177413 RMS 0.013843717 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= -0.0026616650 Current lowest Hessian eigenvalue = 0.0002903269 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.65313 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029747 0.761158 1.437546 2 6 0 -1.029739 -0.761398 1.437438 3 6 0 -1.256360 -1.305697 0.035619 4 6 0 -2.389535 -0.673456 -0.673149 5 6 0 -2.389609 0.673422 -0.673037 6 6 0 -1.256536 1.305649 0.035852 7 1 0 -1.804998 1.150075 2.146180 8 1 0 -0.036376 -1.140531 1.802779 9 1 0 -1.249729 -2.416776 0.009525 10 1 0 -3.084670 -1.291083 -1.252705 11 1 0 -3.084799 1.291069 -1.252506 12 1 0 -1.249838 2.416717 0.009822 13 1 0 -0.036342 1.140251 1.802818 14 1 0 -1.805077 -1.150422 2.145916 15 6 0 0.080184 0.763457 -0.951251 16 6 0 0.080209 -0.763519 -0.951198 17 6 0 1.345679 -1.140217 -0.223541 18 8 0 2.007441 0.000093 0.260862 19 6 0 1.345570 1.140319 -0.223604 20 1 0 -0.036863 1.260262 -1.935093 21 1 0 -0.036640 -1.260335 -1.935074 22 8 0 1.825834 2.214857 0.102061 23 8 0 1.826097 -2.214690 0.102111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522556 0.000000 3 C 2.507717 1.520762 0.000000 4 C 2.891743 2.512242 1.478569 0.000000 5 C 2.512266 2.891722 2.388170 1.346878 0.000000 6 C 1.520740 2.507702 2.611347 2.388143 1.478542 7 H 1.120015 2.181071 3.284249 3.408162 2.918382 8 H 2.176374 1.124271 2.153717 3.447569 3.867530 9 H 3.490974 2.197182 1.111405 2.191886 3.363709 10 H 3.958769 3.426395 2.236674 1.095701 2.162962 11 H 3.426430 3.958749 3.427193 2.162963 1.095702 12 H 2.197205 3.490981 3.722510 3.363708 2.191906 13 H 1.124272 2.176375 3.254858 3.867488 3.447557 14 H 2.181070 1.120013 2.185990 2.918256 3.408017 15 C 2.634066 3.043509 2.653613 2.870814 2.487044 16 C 3.043475 2.633927 1.747622 2.486978 2.870919 17 C 3.466567 2.923177 2.620144 3.791020 4.176566 18 O 3.344894 3.344945 3.522530 4.545266 4.545281 19 C 2.923237 3.466653 3.580535 4.176467 3.790982 20 H 3.551002 4.055475 3.457604 3.296487 2.733602 21 H 4.055523 3.550919 2.318061 2.733679 3.296759 22 O 3.471470 4.335392 4.679599 5.168427 4.554861 23 O 4.335309 3.471448 3.214379 4.554995 5.168580 6 7 8 9 10 6 C 0.000000 7 H 2.185978 0.000000 8 H 3.254938 2.914245 0.000000 9 H 3.722525 4.194764 2.513322 0.000000 10 H 3.427167 4.375984 4.318651 2.495480 0.000000 11 H 2.236655 3.634397 4.953820 4.325312 2.582152 12 H 1.111393 2.544919 4.164276 4.833493 4.325317 13 H 2.153695 1.801704 2.280782 4.164210 4.953777 14 H 3.284137 2.300498 1.801706 2.544844 3.634249 15 C 1.747903 3.646569 3.350140 3.578497 3.785275 16 C 2.653792 4.099951 2.782107 2.329159 3.222684 17 C 3.580652 4.559362 2.452764 2.901735 4.550816 18 O 3.522591 4.405857 2.802806 4.063691 5.466956 19 C 2.620231 3.942341 3.349370 4.409405 5.157305 20 H 2.318250 4.449183 4.442465 4.332804 4.032882 21 H 3.457886 5.059033 3.739773 2.567179 3.123630 22 O 3.214350 4.300596 4.197488 5.560547 6.183855 23 O 4.679723 5.355811 2.741331 3.083848 5.177278 11 12 13 14 15 11 H 0.000000 12 H 2.495524 0.000000 13 H 4.318662 2.513319 0.000000 14 H 4.375825 4.194720 2.914331 0.000000 15 C 3.222770 2.329354 2.782166 4.099950 0.000000 16 C 3.785419 3.578615 3.350004 3.646383 1.526976 17 C 5.157427 4.409416 3.349126 3.942295 2.398961 18 O 5.466974 4.063613 2.802612 4.405951 2.401304 19 C 4.550773 2.901693 2.452767 4.559462 1.507547 20 H 3.123586 2.567370 3.739837 5.058914 1.108359 21 H 4.033217 4.333034 4.442370 4.449038 2.253284 22 O 5.177118 3.083669 2.741360 5.355928 2.502664 23 O 6.184031 5.560559 4.197227 4.300608 3.609313 16 17 18 19 20 16 C 0.000000 17 C 1.507581 0.000000 18 O 2.401336 1.404593 0.000000 19 C 2.398985 2.280536 1.404597 0.000000 20 H 2.253318 3.256245 3.254139 2.203339 0.000000 21 H 1.108374 2.203311 3.254087 3.256190 2.520597 22 O 3.609333 3.404863 2.227864 1.221206 2.920769 23 O 2.502694 1.221205 2.227858 3.404861 4.438029 21 22 23 21 H 0.000000 22 O 4.437983 0.000000 23 O 2.920737 4.429547 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2550889 0.9099614 0.6870231 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0589755671 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.122379844111 A.U. after 12 cycles Convg = 0.5458D-08 -V/T = 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.18D-01 Max=2.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.90D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=9.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.79D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.81D-05 Max=2.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.44D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 46 RMS=1.02D-06 Max=8.46D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.22D-07 Max=8.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-08 Max=8.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=9.25D-09 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 0.001707973 -0.000088813 -0.006735248 2 6 0.001708600 0.000089446 -0.006735647 3 6 0.043633903 0.014466739 -0.030693847 4 6 -0.000674244 0.001341039 -0.001381922 5 6 -0.000677803 -0.001344340 -0.001380642 6 6 0.043648522 -0.014468697 -0.030709260 7 1 -0.001370879 0.000472858 -0.002694507 8 1 -0.000604001 -0.000053516 0.001239800 9 1 0.001206843 0.000862238 -0.001005800 10 1 -0.001963929 -0.000838620 0.003485145 11 1 -0.001964746 0.000837362 0.003485632 12 1 0.001207163 -0.000862307 -0.001006364 13 1 -0.000603860 0.000053208 0.001240116 14 1 -0.001370497 -0.000472667 -0.002694760 15 6 -0.037173703 0.009861121 0.039083352 16 6 -0.037158776 -0.009854254 0.039069520 17 6 -0.006941844 -0.000126953 0.005885374 18 8 -0.001055185 -0.000000765 -0.010663109 19 6 -0.006939280 0.000125943 0.005886187 20 1 0.000366335 -0.002024428 0.001033271 21 1 0.000366246 0.002025049 0.001033075 22 8 0.002328324 -0.002061959 -0.002870201 23 8 0.002324840 0.002062318 -0.002870163 ------------------------------------------------------------------- Cartesian Forces: Max 0.043648522 RMS 0.013522948 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.91846 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029118 0.761122 1.435020 2 6 0 -1.029109 -0.761361 1.434913 3 6 0 -1.241178 -1.300656 0.024857 4 6 0 -2.389684 -0.673011 -0.673551 5 6 0 -2.389759 0.672976 -0.673438 6 6 0 -1.241347 1.300607 0.025083 7 1 0 -1.810965 1.152055 2.134534 8 1 0 -0.038998 -1.140863 1.808032 9 1 0 -1.244473 -2.413221 0.005143 10 1 0 -3.092983 -1.294756 -1.237864 11 1 0 -3.093115 1.294737 -1.237663 12 1 0 -1.244580 2.413161 0.005438 13 1 0 -0.038963 1.140582 1.808073 14 1 0 -1.811042 -1.152401 2.134269 15 6 0 0.067285 0.766790 -0.937457 16 6 0 0.067317 -0.766849 -0.937410 17 6 0 1.343122 -1.140265 -0.221325 18 8 0 2.007175 0.000093 0.257932 19 6 0 1.343014 1.140366 -0.221388 20 1 0 -0.035690 1.251847 -1.930668 21 1 0 -0.035466 -1.251917 -1.930651 22 8 0 1.826467 2.214298 0.101254 23 8 0 1.826729 -2.214130 0.101304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522483 0.000000 3 C 2.506882 1.524490 0.000000 4 C 2.890320 2.510894 1.483502 0.000000 5 C 2.510918 2.890300 2.387902 1.345987 0.000000 6 C 1.524470 2.506866 2.601263 2.387873 1.483476 7 H 1.119568 2.182185 3.284994 3.398694 2.906755 8 H 2.176470 1.124082 2.156498 3.450053 3.869597 9 H 3.488177 2.195282 1.112744 2.190996 3.361066 10 H 3.953540 3.418745 2.241356 1.095283 2.164502 11 H 3.418781 3.953520 3.429241 2.164503 1.095284 12 H 2.195305 3.488183 3.713869 3.361064 2.191016 13 H 1.124084 2.176471 3.253432 3.869556 3.450042 14 H 2.182183 1.119567 2.190056 2.906629 3.398548 15 C 2.613576 3.027452 2.629155 2.859960 2.472969 16 C 3.027423 2.613445 1.709698 2.472910 2.860070 17 C 3.462120 2.917905 2.600949 3.789021 4.174524 18 O 3.344215 3.344267 3.506861 4.544569 4.544585 19 C 2.917965 3.462206 3.563324 4.174425 3.788984 20 H 3.543383 4.045617 3.434028 3.290397 2.730817 21 H 4.045666 3.543302 2.297853 2.730893 3.290668 22 O 3.470593 4.334456 4.665960 5.168444 4.555479 23 O 4.334372 3.470571 3.201926 4.555611 5.168595 6 7 8 9 10 6 C 0.000000 7 H 2.190050 0.000000 8 H 3.253510 2.916152 0.000000 9 H 3.713882 4.191230 2.514452 0.000000 10 H 3.429212 4.359302 4.316015 2.492593 0.000000 11 H 2.241340 3.610537 4.953386 4.325621 2.589493 12 H 1.112732 2.538549 4.163396 4.826382 4.325626 13 H 2.156476 1.801860 2.281445 4.163330 4.953346 14 H 3.284885 2.304456 1.801861 2.538473 3.610390 15 C 1.709959 3.621240 3.344868 3.566745 3.785169 16 C 2.629328 4.080070 2.772840 2.306456 3.218144 17 C 3.563432 4.555553 2.455310 2.892638 4.553706 18 O 3.506914 4.407589 2.809167 4.057241 5.470434 19 C 2.601028 3.936761 3.351494 4.401635 5.161503 20 H 2.298031 4.437051 4.438800 4.317550 4.038837 21 H 3.434301 5.045514 3.740334 2.560786 3.135315 22 O 3.201893 4.300407 4.201209 5.554623 6.189320 23 O 4.666077 5.357056 2.746955 3.079150 5.180944 11 12 13 14 15 11 H 0.000000 12 H 2.492640 0.000000 13 H 4.316030 2.514451 0.000000 14 H 4.359142 4.191185 2.916237 0.000000 15 C 3.218227 2.306638 2.772894 4.080062 0.000000 16 C 3.785317 3.566861 3.344736 3.621063 1.533639 17 C 5.161625 4.401643 3.351250 3.936715 2.403635 18 O 5.470454 4.057162 2.808974 4.407683 2.404153 19 C 4.553667 2.892594 2.455315 4.555653 1.509900 20 H 3.135275 2.560971 3.740397 5.045393 1.110114 21 H 4.039171 4.317777 4.438707 4.436908 2.252148 22 O 5.180789 3.078970 2.746985 5.357171 2.503781 23 O 6.189495 5.554633 4.200947 4.300419 3.613938 16 17 18 19 20 16 C 0.000000 17 C 1.509932 0.000000 18 O 2.404182 1.403949 0.000000 19 C 2.403656 2.280631 1.403952 0.000000 20 H 2.252178 3.247333 3.245020 2.198838 0.000000 21 H 1.110128 2.198810 3.244967 3.247277 2.503764 22 O 3.613954 3.404522 2.227084 1.221128 2.919357 23 O 2.503813 1.221127 2.227078 3.404520 4.428375 21 22 23 21 H 0.000000 22 O 4.428327 0.000000 23 O 2.919326 4.428428 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2594327 0.9132232 0.6882025 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5221762962 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.131020929920 A.U. after 12 cycles Convg = 0.5409D-08 -V/T = 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.89D-02 Max=2.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.80D-03 Max=3.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=9.04D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.64D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.72D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.28D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.80D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.15D-07 Max=7.56D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=8.92D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.97 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 0.001782974 -0.000099138 -0.007309776 2 6 0.001782956 0.000099735 -0.007308844 3 6 0.040522368 0.013422227 -0.028988470 4 6 -0.000213792 0.001039481 -0.000900088 5 6 -0.000216350 -0.001043203 -0.000898880 6 6 0.040547249 -0.013429100 -0.029010988 7 1 -0.001394780 0.000442652 -0.002788955 8 1 -0.000646764 -0.000096180 0.001213432 9 1 0.001251982 0.000822048 -0.001045333 10 1 -0.001854378 -0.000823909 0.003526838 11 1 -0.001855082 0.000822703 0.003527435 12 1 0.001252467 -0.000822422 -0.001046013 13 1 -0.000646659 0.000095850 0.001213874 14 1 -0.001394289 -0.000442306 -0.002788785 15 6 -0.034267398 0.008624688 0.037404877 16 6 -0.034244442 -0.008613334 0.037384261 17 6 -0.007316846 -0.000130470 0.006466739 18 8 -0.000932016 -0.000000548 -0.011131078 19 6 -0.007315154 0.000129888 0.006468551 20 1 0.000201596 -0.001970729 0.001137061 21 1 0.000201686 0.001971573 0.001136439 22 8 0.002379310 -0.002098175 -0.003131224 23 8 0.002375362 0.002098669 -0.003131071 ------------------------------------------------------------------- Cartesian Forces: Max 0.040547249 RMS 0.012721676 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.18379 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028432 0.761081 1.432101 2 6 0 -1.028424 -0.761320 1.431994 3 6 0 -1.226287 -1.295747 0.014114 4 6 0 -2.389682 -0.672642 -0.673791 5 6 0 -2.389758 0.672605 -0.673677 6 6 0 -1.226444 1.295694 0.014330 7 1 0 -1.817484 1.154010 2.121680 8 1 0 -0.042010 -1.141421 1.813529 9 1 0 -1.238688 -2.409677 0.000286 10 1 0 -3.101434 -1.298626 -1.221769 11 1 0 -3.101569 1.298602 -1.221565 12 1 0 -1.238792 2.409615 0.000577 13 1 0 -0.041975 1.141138 1.813572 14 1 0 -1.817558 -1.154354 2.121417 15 6 0 0.054766 0.769846 -0.923464 16 6 0 0.054808 -0.769900 -0.923426 17 6 0 1.340253 -1.140321 -0.218722 18 8 0 2.006935 0.000093 0.254654 19 6 0 1.340146 1.140423 -0.218784 20 1 0 -0.035056 1.243087 -1.925568 21 1 0 -0.034831 -1.243153 -1.925555 22 8 0 1.827165 2.213692 0.100313 23 8 0 1.827426 -2.213524 0.100363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522401 0.000000 3 C 2.506068 1.528119 0.000000 4 C 2.888485 2.509027 1.488275 0.000000 5 C 2.509051 2.888464 2.387704 1.345248 0.000000 6 C 1.528102 2.506051 2.591441 2.387673 1.488251 7 H 1.119158 2.183294 3.285218 3.388027 2.893660 8 H 2.176702 1.123859 2.159681 3.452257 3.871538 9 H 3.485399 2.193418 1.114085 2.190082 3.358519 10 H 3.947499 3.410063 2.245794 1.094863 2.166250 11 H 3.410098 3.947478 3.431360 2.166251 1.094864 12 H 2.193440 3.485404 3.705408 3.358516 2.190101 13 H 1.123861 2.176702 3.252546 3.871499 3.452248 14 H 2.183292 1.119157 2.193244 2.893537 3.387882 15 C 2.592698 3.010972 2.605153 2.849287 2.459176 16 C 3.010950 2.592580 1.672334 2.459128 2.849404 17 C 3.457054 2.911896 2.581763 3.786586 4.172130 18 O 3.343492 3.343544 3.491531 4.543658 4.543675 19 C 2.911955 3.457140 3.546230 4.172033 3.786550 20 H 3.534554 4.034557 3.409850 3.283479 2.727142 21 H 4.034607 3.534477 2.276983 2.727219 3.283749 22 O 3.469607 4.333412 4.652651 5.168362 4.555925 23 O 4.333327 3.469584 3.189814 4.556054 5.168512 6 7 8 9 10 6 C 0.000000 7 H 2.193245 0.000000 8 H 3.252620 2.918265 0.000000 9 H 3.705418 4.187503 2.515624 0.000000 10 H 3.431329 4.340806 4.312519 2.489513 0.000000 11 H 2.245782 3.584280 4.952415 4.326035 2.597228 12 H 1.114074 2.531897 4.162804 4.819292 4.326039 13 H 2.159659 1.802090 2.282559 4.162742 4.952377 14 H 3.285113 2.308364 1.802092 2.531823 3.584138 15 C 1.672565 3.595247 3.339677 3.554674 3.785387 16 C 2.605317 4.059504 2.763752 2.283691 3.214097 17 C 3.546325 4.551125 2.457783 2.882736 4.556287 18 O 3.491573 4.409477 2.816261 4.050403 5.473749 19 C 2.581828 3.930468 3.353724 4.393357 5.165517 20 H 2.277143 4.423257 4.434724 4.301201 4.044541 21 H 3.410108 5.030343 3.740475 2.553217 3.146815 22 O 3.189772 4.300269 4.205438 5.548423 6.194785 23 O 4.652756 5.358299 2.753022 3.074011 5.184470 11 12 13 14 15 11 H 0.000000 12 H 2.489562 0.000000 13 H 4.312536 2.515623 0.000000 14 H 4.340645 4.187458 2.918347 0.000000 15 C 3.214171 2.283853 2.763799 4.059488 0.000000 16 C 3.785539 3.554785 3.339550 3.595084 1.539746 17 C 5.165639 4.393360 3.353481 3.930423 2.407878 18 O 5.473771 4.050321 2.816069 4.409570 2.406543 19 C 4.556251 2.882688 2.457790 4.551224 1.511986 20 H 3.146777 2.553391 3.740536 5.030221 1.111862 21 H 4.044873 4.301420 4.434633 4.423120 2.250417 22 O 5.184320 3.073829 2.753055 5.358414 2.504837 23 O 6.194958 5.548429 4.205175 4.300280 3.618154 16 17 18 19 20 16 C 0.000000 17 C 1.512015 0.000000 18 O 2.406567 1.403245 0.000000 19 C 2.407893 2.280744 1.403247 0.000000 20 H 2.250440 3.238122 3.235449 2.194273 0.000000 21 H 1.111875 2.194245 3.235395 3.238065 2.486239 22 O 3.618164 3.404155 2.226243 1.221031 2.917899 23 O 2.504869 1.221031 2.226237 3.404152 4.418302 21 22 23 21 H 0.000000 22 O 4.418251 0.000000 23 O 2.917870 4.427215 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639820 0.9165769 0.6893789 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0082312447 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.138994474272 A.U. after 12 cycles Convg = 0.4567D-08 -V/T = 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.88D-02 Max=1.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.61D-03 Max=3.56D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.51D-04 Max=7.85D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.55D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.43D-07 Max=7.28D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.10D-07 Max=6.71D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-08 Max=7.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=8.32D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001721197 -0.000093997 -0.007661660 2 6 0.001720287 0.000094439 -0.007659026 3 6 0.035545821 0.011582186 -0.025919479 4 6 0.000149045 0.000763781 -0.000387772 5 6 0.000147984 -0.000768012 -0.000386807 6 6 0.035579876 -0.011594018 -0.025948013 7 1 -0.001387400 0.000388225 -0.002801215 8 1 -0.000682197 -0.000137407 0.001154218 9 1 0.001245779 0.000727241 -0.001053773 10 1 -0.001713985 -0.000781961 0.003498809 11 1 -0.001714481 0.000780870 0.003499516 12 1 0.001246487 -0.000727954 -0.001054596 13 1 -0.000682149 0.000137066 0.001154796 14 1 -0.001386781 -0.000387683 -0.002800469 15 6 -0.029607190 0.006972574 0.034131507 16 6 -0.029577857 -0.006957088 0.034105134 17 6 -0.007437535 -0.000151490 0.006922645 18 8 -0.000728403 -0.000000220 -0.011383962 19 6 -0.007436918 0.000151526 0.006925779 20 1 0.000092073 -0.001867886 0.001159189 21 1 0.000092358 0.001869053 0.001158103 22 8 0.002409257 -0.002060527 -0.003326615 23 8 0.002404735 0.002061282 -0.003326310 ------------------------------------------------------------------- Cartesian Forces: Max 0.035579876 RMS 0.011353695 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.44909 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027713 0.761040 1.428650 2 6 0 -1.027706 -0.761280 1.428545 3 6 0 -1.211828 -1.291112 0.003450 4 6 0 -2.389544 -0.672336 -0.673823 5 6 0 -2.389620 0.672297 -0.673709 6 6 0 -1.211969 1.291053 0.003652 7 1 0 -1.824858 1.155892 2.107156 8 1 0 -0.045616 -1.142280 1.819432 9 1 0 -1.232247 -2.406273 -0.005236 10 1 0 -3.110366 -1.302789 -1.203695 11 1 0 -3.110504 1.302759 -1.203487 12 1 0 -1.232347 2.406206 -0.004949 13 1 0 -0.045581 1.141995 1.819478 14 1 0 -1.824929 -1.156232 2.106900 15 6 0 0.042857 0.772531 -0.909232 16 6 0 0.042913 -0.772578 -0.909206 17 6 0 1.336978 -1.140401 -0.215564 18 8 0 2.006753 0.000093 0.250850 19 6 0 1.336870 1.140502 -0.215623 20 1 0 -0.034733 1.233738 -1.919841 21 1 0 -0.034506 -1.233796 -1.919835 22 8 0 1.827976 2.213026 0.099182 23 8 0 1.828235 -2.212858 0.099232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522320 0.000000 3 C 2.505279 1.531509 0.000000 4 C 2.886095 2.506485 1.492848 0.000000 5 C 2.506507 2.886074 2.387617 1.344634 0.000000 6 C 1.531497 2.505262 2.582164 2.387583 1.492829 7 H 1.118802 2.184379 3.284694 3.375668 2.878547 8 H 2.177120 1.123589 2.163329 3.454152 3.873344 9 H 3.482777 2.191704 1.115382 2.189265 3.356183 10 H 3.940314 3.399911 2.249840 1.094449 2.168254 11 H 3.399944 3.940291 3.433632 2.168255 1.094450 12 H 2.191724 3.482779 3.697385 3.356177 2.189283 13 H 1.123591 2.177120 3.252399 3.873308 3.454145 14 H 2.184378 1.118802 2.195128 2.878431 3.375527 15 C 2.571370 2.993974 2.581830 2.838950 2.445907 16 C 2.993960 2.571271 1.635908 2.445875 2.839074 17 C 3.451185 2.904919 2.562634 3.783656 4.169329 18 O 3.342789 3.342842 3.476735 4.542534 4.542550 19 C 2.904976 3.451273 3.529392 4.169233 3.783621 20 H 3.524463 4.022160 3.385183 3.275793 2.722784 21 H 4.022211 3.524395 2.255747 2.722864 3.276062 22 O 3.468531 4.332276 4.639888 5.168204 4.556240 23 O 4.332189 3.468508 3.178172 4.556367 5.168352 6 7 8 9 10 6 C 0.000000 7 H 2.195139 0.000000 8 H 3.252467 2.920630 0.000000 9 H 3.697392 4.183588 2.516979 0.000000 10 H 3.433600 4.319650 4.307871 2.486225 0.000000 11 H 2.249835 3.554548 4.950736 4.326728 2.605548 12 H 1.115373 2.524945 4.162745 4.812479 4.326730 13 H 2.163308 1.802437 2.284275 4.162687 4.950702 14 H 3.284596 2.312124 1.802439 2.524874 3.554415 15 C 1.636095 3.568462 3.334656 3.542301 3.786354 16 C 2.581978 4.038070 2.754992 2.261008 3.211077 17 C 3.529469 4.545899 2.460239 2.871862 4.558689 18 O 3.476759 4.411688 2.824480 4.043180 5.477053 19 C 2.562680 3.923273 3.356161 4.384546 5.169514 20 H 2.255880 4.407643 4.430320 4.283624 4.050475 21 H 3.385422 5.013245 3.740402 2.544597 3.158881 22 O 3.178117 4.300313 4.210426 5.542003 6.200457 23 O 4.639975 5.359601 2.759809 3.068367 5.188027 11 12 13 14 15 11 H 0.000000 12 H 2.486274 0.000000 13 H 4.307890 2.516978 0.000000 14 H 4.319491 4.183542 2.920708 0.000000 15 C 3.211138 2.261142 2.755028 4.038044 0.000000 16 C 3.786511 3.542406 3.334538 3.568322 1.545110 17 C 5.169634 4.384542 3.355919 3.923231 2.411480 18 O 5.477075 4.043091 2.824289 4.411780 2.408182 19 C 4.558655 2.871806 2.460246 4.545996 1.513594 20 H 3.158844 2.544753 3.740460 5.013122 1.113581 21 H 4.050806 4.283833 4.430233 4.407518 2.247811 22 O 5.187881 3.068182 2.759845 5.359715 2.505708 23 O 6.200628 5.542001 4.210163 4.300325 3.621757 16 17 18 19 20 16 C 0.000000 17 C 1.513618 0.000000 18 O 2.408198 1.402450 0.000000 19 C 2.411485 2.280903 1.402452 0.000000 20 H 2.247824 3.228418 3.225126 2.189599 0.000000 21 H 1.113591 2.189573 3.225073 3.228359 2.467534 22 O 3.621758 3.403765 2.225318 1.220899 2.916357 23 O 2.505739 1.220899 2.225311 3.403762 4.407531 21 22 23 21 H 0.000000 22 O 4.407477 0.000000 23 O 2.916333 4.425885 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2687897 0.9200291 0.6905321 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5192454453 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.145923069642 A.U. after 12 cycles Convg = 0.4236D-08 -V/T = 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.24D-04 Max=6.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.20D-04 Max=1.14D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=2.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.86D-06 Max=4.72D-05 LinEq1: Iter= 7 NonCon= 44 RMS=9.10D-07 Max=6.60D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.05D-07 Max=6.22D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=7.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=7.63D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.27 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 0.001458200 -0.000062528 -0.007696469 2 6 0.001456245 0.000062677 -0.007691961 3 6 0.028524346 0.008871076 -0.021378841 4 6 0.000364802 0.000502152 0.000171386 5 6 0.000365667 -0.000506979 0.000171909 6 6 0.028563184 -0.008886539 -0.021409884 7 1 -0.001335718 0.000300318 -0.002694679 8 1 -0.000706487 -0.000174458 0.001051532 9 1 0.001169854 0.000568561 -0.001019695 10 1 -0.001536316 -0.000697147 0.003370303 11 1 -0.001536498 0.000696238 0.003371092 12 1 0.001170795 -0.000569559 -0.001020650 13 1 -0.000706518 0.000174120 0.001052230 14 1 -0.001334978 -0.000299563 -0.002693257 15 6 -0.023071363 0.004886347 0.029020399 16 6 -0.023040376 -0.004868507 0.028991708 17 6 -0.007187508 -0.000196105 0.007192878 18 8 -0.000373041 0.000000199 -0.011314146 19 6 -0.007187982 0.000196954 0.007197571 20 1 0.000050433 -0.001695604 0.001083748 21 1 0.000050871 0.001697161 0.001082274 22 8 0.002423789 -0.001910751 -0.003418949 23 8 0.002418598 0.001911938 -0.003418499 ------------------------------------------------------------------- Cartesian Forces: Max 0.029020399 RMS 0.009371978 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 3.71435 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027039 0.761016 1.424403 2 6 0 -1.027032 -0.761256 1.424300 3 6 0 -1.198129 -1.287036 -0.007029 4 6 0 -2.389302 -0.672091 -0.673521 5 6 0 -2.389376 0.672049 -0.673406 6 6 0 -1.198248 1.286967 -0.006844 7 1 0 -1.833645 1.157541 2.090203 8 1 0 -0.050223 -1.143596 1.825992 9 1 0 -1.224967 -2.403274 -0.011763 10 1 0 -3.120395 -1.307344 -1.182368 11 1 0 -3.120533 1.307309 -1.182154 12 1 0 -1.225060 2.403200 -0.011483 13 1 0 -0.050188 1.143309 1.826044 14 1 0 -1.833710 -1.157876 2.089958 15 6 0 0.032022 0.774650 -0.894738 16 6 0 0.032095 -0.774686 -0.894728 17 6 0 1.333142 -1.140532 -0.211512 18 8 0 2.006733 0.000093 0.246192 19 6 0 1.333034 1.140635 -0.211569 20 1 0 -0.034326 1.223455 -1.913523 21 1 0 -0.034096 -1.223502 -1.913527 22 8 0 1.829004 2.212291 0.097752 23 8 0 1.829261 -2.212122 0.097802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522272 0.000000 3 C 2.504553 1.534413 0.000000 4 C 2.882853 2.502915 1.497083 0.000000 5 C 2.502935 2.882832 2.387706 1.344141 0.000000 6 C 1.534407 2.504537 2.574003 2.387672 1.497069 7 H 1.118542 2.185368 3.283020 3.360726 2.860433 8 H 2.177840 1.123253 2.167541 3.455600 3.874945 9 H 3.480586 2.190361 1.116571 2.188742 3.354286 10 H 3.931349 3.387492 2.253206 1.094061 2.170582 11 H 3.387520 3.931324 3.436158 2.170584 1.094061 12 H 2.190376 3.480584 3.690337 3.354276 2.188757 13 H 1.123254 2.177840 3.253383 3.874913 3.455595 14 H 2.185367 1.118542 2.194994 2.860329 3.360591 15 C 2.549551 2.976330 2.559658 2.829277 2.433657 16 C 2.976326 2.549476 1.601238 2.433643 2.829408 17 C 3.444206 2.896577 2.543740 3.780142 4.166046 18 O 3.342298 3.342353 3.462942 4.541236 4.541251 19 C 2.896628 3.444295 3.513148 4.165952 3.780107 20 H 3.512986 4.008192 3.360316 3.267509 2.718124 21 H 4.008244 3.512931 2.234668 2.718209 3.267776 22 O 3.467445 4.331126 4.628153 5.168039 4.556507 23 O 4.331035 3.467423 3.167312 4.556633 5.168182 6 7 8 9 10 6 C 0.000000 7 H 2.195014 0.000000 8 H 3.253442 2.923291 0.000000 9 H 3.690341 4.179492 2.518761 0.000000 10 H 3.436125 4.294311 4.301511 2.482746 0.000000 11 H 2.253208 3.519493 4.947998 4.327981 2.614653 12 H 1.116564 2.517762 4.163690 4.806474 4.327979 13 H 2.167523 1.802970 2.286904 4.163638 4.947970 14 H 3.282933 2.315417 1.802972 2.517700 3.519377 15 C 1.601371 3.540790 3.329985 3.529712 3.788821 16 C 2.559785 4.015508 2.746851 2.238779 3.210086 17 C 3.513201 4.539557 2.462749 2.859779 4.561182 18 O 3.462943 4.414586 2.834583 4.035666 5.480659 19 C 2.543760 3.914881 3.358982 4.375223 5.173788 20 H 2.234764 4.389956 4.425738 4.264678 4.057506 21 H 3.360528 4.993756 3.740408 2.535102 3.172832 22 O 3.167241 4.300855 4.216667 5.535537 6.206697 23 O 4.628216 5.361079 2.767824 3.062164 5.191970 11 12 13 14 15 11 H 0.000000 12 H 2.482794 0.000000 13 H 4.301531 2.518761 0.000000 14 H 4.294155 4.179446 2.923363 0.000000 15 C 3.210130 2.238877 2.746875 4.015473 0.000000 16 C 3.788981 3.529804 3.329876 3.540680 1.549336 17 C 5.173905 4.375208 3.358745 3.914846 2.414049 18 O 5.480679 4.035567 2.834396 4.414677 2.408556 19 C 4.561148 2.859711 2.462757 4.539652 1.514364 20 H 3.172791 2.535231 3.740459 4.993634 1.115236 21 H 4.057832 4.264872 4.425657 4.389853 2.243861 22 O 5.191826 3.061973 2.767865 5.361192 2.506191 23 O 6.206862 5.535522 4.216403 4.300869 3.624363 16 17 18 19 20 16 C 0.000000 17 C 1.514382 0.000000 18 O 2.408564 1.401515 0.000000 19 C 2.414043 2.281167 1.401517 0.000000 20 H 2.243863 3.217957 3.213550 2.184761 0.000000 21 H 1.115243 2.184738 3.213496 3.217895 2.446957 22 O 3.624353 3.403373 2.224284 1.220701 2.914622 23 O 2.506221 1.220702 2.224278 3.403370 4.395631 21 22 23 21 H 0.000000 22 O 4.395573 0.000000 23 O 2.914603 4.424413 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2739383 0.9235697 0.6916097 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0556300977 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.151426696851 A.U. after 12 cycles Convg = 0.3687D-08 -V/T = 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.38D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.27D-03 Max=3.21D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.98D-04 Max=5.37D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.18D-04 Max=1.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.51D-06 Max=4.48D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.81D-07 Max=6.21D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.03D-07 Max=6.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.38D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=6.91D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892303 0.000010366 -0.007260739 2 6 0.000889407 -0.000010657 -0.007254657 3 6 0.019595596 0.005357993 -0.015489606 4 6 0.000348097 0.000244128 0.000795137 5 6 0.000351094 -0.000249584 0.000794982 6 6 0.019631064 -0.005373979 -0.015517013 7 1 -0.001215809 0.000167826 -0.002411200 8 1 -0.000712296 -0.000201024 0.000887518 9 1 0.000996628 0.000345289 -0.000925346 10 1 -0.001306919 -0.000542739 0.003088529 11 1 -0.001306700 0.000542060 0.003089313 12 1 0.000997699 -0.000346381 -0.000926356 13 1 -0.000712425 0.000200717 0.000888266 14 1 -0.001215011 -0.000166911 -0.002409151 15 6 -0.014898834 0.002502251 0.021981626 16 6 -0.014874034 -0.002485524 0.021956626 17 6 -0.006377587 -0.000267684 0.007157641 18 8 0.000255869 0.000000657 -0.010725876 19 6 -0.006378812 0.000269446 0.007163890 20 1 0.000092013 -0.001423432 0.000897819 21 1 0.000092440 0.001425329 0.000896227 22 8 0.002431075 -0.001583416 -0.003339070 23 8 0.002425142 0.001585269 -0.003338563 ------------------------------------------------------------------- Cartesian Forces: Max 0.021981626 RMS 0.006837083 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26508 NET REACTION COORDINATE UP TO THIS POINT = 3.97944 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026710 0.761058 1.418858 2 6 0 -1.026706 -0.761298 1.418761 3 6 0 -1.186058 -1.284194 -0.017068 4 6 0 -2.389091 -0.671925 -0.672513 5 6 0 -2.389162 0.671878 -0.672399 6 6 0 -1.186152 1.284114 -0.016902 7 1 0 -1.844886 1.158443 2.069731 8 1 0 -0.056702 -1.145697 1.833536 9 1 0 -1.216743 -2.401311 -0.019902 10 1 0 -3.132746 -1.312232 -1.155519 11 1 0 -3.132880 1.312193 -1.155299 12 1 0 -1.216826 2.401227 -0.019632 13 1 0 -0.056668 1.145407 1.833594 14 1 0 -1.844943 -1.158768 2.069506 15 6 0 0.023318 0.775818 -0.880172 16 6 0 0.023407 -0.775843 -0.880179 17 6 0 1.328573 -1.140785 -0.205868 18 8 0 2.007249 0.000094 0.240048 19 6 0 1.328464 1.140889 -0.205920 20 1 0 -0.032848 1.211887 -1.906747 21 1 0 -0.032615 -1.211915 -1.906766 22 8 0 1.830512 2.211520 0.095815 23 8 0 1.830765 -2.211349 0.095866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522356 0.000000 3 C 2.504063 1.536365 0.000000 4 C 2.878081 2.497500 1.500590 0.000000 5 C 2.497516 2.878060 2.388124 1.343803 0.000000 6 C 1.536364 2.504048 2.568308 2.388090 1.500581 7 H 1.118464 2.185997 3.279521 3.341602 2.837650 8 H 2.179125 1.122813 2.172409 3.456122 3.876037 9 H 3.479471 2.189865 1.117542 2.188853 3.353328 10 H 3.919354 3.371327 2.255316 1.093760 2.173250 11 H 3.371348 3.919326 3.439028 2.173253 1.093760 12 H 2.189875 3.479466 3.685551 3.353315 2.188864 13 H 1.122815 2.179125 3.256292 3.876012 3.456119 14 H 2.185997 1.118465 2.191723 2.837566 3.341479 15 C 2.527511 2.958102 2.539919 2.821134 2.423641 16 C 2.958104 2.527464 1.570410 2.423648 2.821268 17 C 3.435709 2.886307 2.525783 3.776057 4.162325 18 O 3.342689 3.342748 3.451480 4.540064 4.540075 19 C 2.886350 3.435801 3.498501 4.162237 3.776018 20 H 3.500094 3.992520 3.336346 3.259442 2.714303 21 H 3.992570 3.500057 2.215088 2.714396 3.259701 22 O 3.466698 4.330303 4.618707 5.168136 4.557005 23 O 4.330205 3.466676 3.158099 4.557128 5.168270 6 7 8 9 10 6 C 0.000000 7 H 2.191748 0.000000 8 H 3.256341 2.926167 0.000000 9 H 3.685553 4.175282 2.521407 0.000000 10 H 3.438996 4.262048 4.292345 2.479271 0.000000 11 H 2.255324 3.476116 4.943402 4.330221 2.624425 12 H 1.117538 2.510858 4.166628 4.802538 4.330216 13 H 2.172397 1.803789 2.291104 4.166585 4.943384 14 H 3.279447 2.317211 1.803791 2.510811 3.476028 15 C 1.570483 3.512622 3.326083 3.517380 3.794274 16 C 2.540020 3.991735 2.739974 2.218151 3.213227 17 C 3.498525 4.531626 2.465396 2.846426 4.564493 18 O 3.451455 4.419101 2.848145 4.028454 5.485377 19 C 2.525773 3.905002 3.362519 4.365760 5.178990 20 H 2.215140 4.370208 4.421367 4.244643 4.067541 21 H 3.336524 4.971463 3.740965 2.525287 3.191434 22 O 3.158013 4.302774 4.225181 5.529680 6.214225 23 O 4.618740 5.363026 2.778064 3.055616 5.197193 11 12 13 14 15 11 H 0.000000 12 H 2.479314 0.000000 13 H 4.292363 2.521408 0.000000 14 H 4.261900 4.175236 2.926228 0.000000 15 C 3.213251 2.218207 2.739985 3.991694 0.000000 16 C 3.794434 3.517455 3.325986 3.512550 1.551661 17 C 5.179100 4.365729 3.362287 3.904978 2.414900 18 O 5.485392 4.028342 2.847962 4.419193 2.406787 19 C 4.564455 2.846341 2.465406 4.531721 1.513703 20 H 3.191385 2.525379 3.741008 4.971347 1.116767 21 H 4.067858 4.244812 4.421294 4.370137 2.237880 22 O 5.197051 3.055419 2.778114 5.363140 2.505941 23 O 6.214381 5.529649 4.224916 4.302791 3.625284 16 17 18 19 20 16 C 0.000000 17 C 1.513716 0.000000 18 O 2.406786 1.400374 0.000000 19 C 2.414883 2.281674 1.400375 0.000000 20 H 2.237873 3.206481 3.199870 2.179685 0.000000 21 H 1.116771 2.179666 3.199816 3.206415 2.423802 22 O 3.625263 3.403072 2.223161 1.220388 2.912324 23 O 2.505970 1.220389 2.223155 3.403069 4.382015 21 22 23 21 H 0.000000 22 O 4.381949 0.000000 23 O 2.912317 4.422869 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794943 0.9270627 0.6924389 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.6014946161 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.155231982011 A.U. after 12 cycles Convg = 0.3893D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.11D-03 Max=3.01D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.72D-04 Max=4.33D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.16D-04 Max=1.19D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.43D-05 Max=2.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.41D-06 Max=5.36D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.31D-07 Max=5.60D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.00D-07 Max=5.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.03D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.12D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.09 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 -0.000117048 0.000133865 -0.006099101 2 6 -0.000120203 -0.000134646 -0.006092673 3 6 0.009780694 0.001537840 -0.008985315 4 6 -0.000053429 -0.000011629 0.001473696 5 6 -0.000048771 0.000005718 0.001472675 6 6 0.009803063 -0.001549868 -0.009002162 7 1 -0.000986324 -0.000009898 -0.001867726 8 1 -0.000683784 -0.000200452 0.000635212 9 1 0.000692087 0.000087910 -0.000745413 10 1 -0.000993858 -0.000278546 0.002564811 11 1 -0.000993244 0.000278073 0.002565396 12 1 0.000692983 -0.000088768 -0.000746280 13 1 -0.000684010 0.000200208 0.000635847 14 1 -0.000985650 0.000010763 -0.001865446 15 6 -0.006283389 0.000334535 0.013446976 16 6 -0.006272814 -0.000323286 0.013432507 17 6 -0.004704324 -0.000354815 0.006554918 18 8 0.001347155 0.000000993 -0.009254016 19 6 -0.004705269 0.000357360 0.006562120 20 1 0.000223015 -0.001011319 0.000608343 21 1 0.000223108 0.001013220 0.000607132 22 8 0.002438293 -0.000982094 -0.002950906 23 8 0.002431719 0.000984833 -0.002950594 ------------------------------------------------------------------- Cartesian Forces: Max 0.013446976 RMS 0.004095850 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26436 NET REACTION COORDINATE UP TO THIS POINT = 4.24379 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027991 0.761304 1.411427 2 6 0 -1.027992 -0.761546 1.411338 3 6 0 -1.177915 -1.284085 -0.026040 4 6 0 -2.389640 -0.671890 -0.669724 5 6 0 -2.389704 0.671835 -0.669612 6 6 0 -1.177987 1.283991 -0.025890 7 1 0 -1.859954 1.157175 2.045917 8 1 0 -0.066721 -1.149015 1.841747 9 1 0 -1.208681 -2.401760 -0.030272 10 1 0 -3.149472 -1.316305 -1.120833 11 1 0 -3.149595 1.316258 -1.120608 12 1 0 -1.208754 2.401666 -0.030013 13 1 0 -0.066690 1.148722 1.841814 14 1 0 -1.860000 -1.157488 2.045724 15 6 0 0.018969 0.775593 -0.866882 16 6 0 0.019063 -0.775606 -0.866902 17 6 0 1.323732 -1.141290 -0.197544 18 8 0 2.009733 0.000095 0.231548 19 6 0 1.323623 1.141398 -0.197585 20 1 0 -0.027558 1.199899 -1.900191 21 1 0 -0.027329 -1.199901 -1.900223 22 8 0 1.833214 2.211027 0.093104 23 8 0 1.833459 -2.210853 0.093155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522850 0.000000 3 C 2.504477 1.536743 0.000000 4 C 2.870422 2.488563 1.502461 0.000000 5 C 2.488572 2.870400 2.389193 1.343725 0.000000 6 C 1.536743 2.504465 2.568076 2.389163 1.502456 7 H 1.118684 2.185484 3.273825 3.316738 2.808966 8 H 2.181407 1.122241 2.177527 3.454140 3.875393 9 H 3.480822 2.191162 1.118106 2.189980 3.354185 10 H 3.902497 3.349676 2.255360 1.093670 2.175671 11 H 3.349683 3.902464 3.442004 2.175675 1.093670 12 H 2.191166 3.480815 3.685882 3.354172 2.189987 13 H 1.122242 2.181407 3.262246 3.875378 3.454140 14 H 2.185483 1.118684 2.184828 2.808911 3.316634 15 C 2.507393 2.940954 2.526226 2.816998 2.418964 16 C 2.940952 2.507369 1.548663 2.418985 2.817121 17 C 3.426260 2.874598 2.511581 3.772589 4.159313 18 O 3.346539 3.346606 3.446240 4.540742 4.540746 19 C 2.874627 3.426357 3.488565 4.159237 3.772546 20 H 3.487126 3.976727 3.317520 3.255315 2.715311 21 H 3.976767 3.487108 2.200795 2.715407 3.255551 22 O 3.467876 4.331331 4.614856 5.169682 4.558935 23 O 4.331220 3.467853 3.153011 4.559053 5.169799 6 7 8 9 10 6 C 0.000000 7 H 2.184845 0.000000 8 H 3.262284 2.928460 0.000000 9 H 3.685882 4.171419 2.525450 0.000000 10 H 3.441975 4.220103 4.278810 2.476733 0.000000 11 H 2.255369 3.422772 4.935305 4.333548 2.632563 12 H 1.118105 2.506453 4.173135 4.803425 4.333541 13 H 2.177521 1.804861 2.297737 4.173101 4.935300 14 H 3.273767 2.314663 1.804862 2.506429 3.422725 15 C 1.548690 3.487170 3.323873 3.507508 3.805200 16 C 2.526296 3.968736 2.735612 2.202653 3.224353 17 C 3.488560 4.522379 2.468224 2.833705 4.570848 18 O 3.446190 4.427781 2.867901 4.024382 5.493564 19 C 2.511546 3.894703 3.367183 4.358271 5.186643 20 H 2.200810 4.351008 4.418261 4.226535 4.084731 21 H 3.317659 4.948368 3.742524 2.517295 3.220058 22 O 3.152917 4.308546 4.237616 5.526857 6.224377 23 O 4.614859 5.366395 2.792089 3.050623 5.206111 11 12 13 14 15 11 H 0.000000 12 H 2.476766 0.000000 13 H 4.278822 2.525453 0.000000 14 H 4.219969 4.171376 2.928506 0.000000 15 C 3.224360 2.202672 2.735616 3.968703 0.000000 16 C 3.805346 3.507560 3.323783 3.487134 1.551199 17 C 5.186738 4.358221 3.366959 3.894697 2.413475 18 O 5.493568 4.024254 2.867723 4.427874 2.402309 19 C 4.570802 2.833600 2.468233 4.522474 1.511256 20 H 3.220001 2.517346 3.742560 4.948269 1.118002 21 H 4.085022 4.226669 4.418193 4.350975 2.229914 22 O 5.205967 3.050421 2.792152 5.366512 2.504701 23 O 6.224514 5.526804 4.237349 4.308567 3.623935 16 17 18 19 20 16 C 0.000000 17 C 1.511266 0.000000 18 O 2.402305 1.399099 0.000000 19 C 2.413455 2.282688 1.399098 0.000000 20 H 2.229906 3.194708 3.183457 2.174392 0.000000 21 H 1.118004 2.174378 3.183404 3.194641 2.399800 22 O 3.623911 3.403245 2.222284 1.219955 2.908277 23 O 2.504731 1.219956 2.222277 3.403241 4.366926 21 22 23 21 H 0.000000 22 O 4.366853 0.000000 23 O 2.908284 4.421881 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850937 0.9296802 0.6924012 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0500242675 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.157415495680 A.U. after 12 cycles Convg = 0.4456D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.94D-03 Max=2.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.45D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.18D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.44D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=2.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=5.47D-07 Max=6.86D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.24D-08 Max=6.70D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=8.64D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.24D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001517138 0.000246207 -0.004001502 2 6 -0.001519137 -0.000247272 -0.003997124 3 6 0.002210504 -0.001009682 -0.003920435 4 6 -0.000971434 -0.000208930 0.001987383 5 6 -0.000966940 0.000203291 0.001985467 6 6 0.002217472 0.001004273 -0.003926028 7 1 -0.000627674 -0.000152442 -0.001061168 8 1 -0.000585903 -0.000136355 0.000297964 9 1 0.000282118 -0.000085038 -0.000476024 10 1 -0.000565556 0.000078440 0.001726985 11 1 -0.000564835 -0.000078848 0.001727056 12 1 0.000282413 0.000084650 -0.000476487 13 1 -0.000586166 0.000136191 0.000298236 14 1 -0.000627412 0.000152878 -0.001059576 15 6 -0.000432649 -0.000511849 0.005559954 16 6 -0.000434763 0.000516360 0.005556752 17 6 -0.001999831 -0.000384211 0.004899030 18 8 0.002883878 0.000000869 -0.006493842 19 6 -0.001999003 0.000387041 0.004905246 20 1 0.000363775 -0.000477047 0.000300094 21 1 0.000363287 0.000478229 0.000299688 22 8 0.002400821 -0.000155393 -0.002065659 23 8 0.002394173 0.000158637 -0.002066008 ------------------------------------------------------------------- Cartesian Forces: Max 0.006493842 RMS 0.002053407 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26176 NET REACTION COORDINATE UP TO THIS POINT = 4.50555 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033811 0.761837 1.403432 2 6 0 -1.033814 -0.762082 1.403351 3 6 0 -1.176005 -1.286985 -0.033425 4 6 0 -2.393130 -0.671972 -0.663947 5 6 0 -2.393185 0.671903 -0.663842 6 6 0 -1.176067 1.286883 -0.033285 7 1 0 -1.877543 1.153585 2.025314 8 1 0 -0.080760 -1.152356 1.847712 9 1 0 -1.204920 -2.404780 -0.041403 10 1 0 -3.169789 -1.316834 -1.084629 11 1 0 -3.169895 1.316774 -1.084411 12 1 0 -1.204994 2.404677 -0.041153 13 1 0 -0.080730 1.152061 1.847783 14 1 0 -1.877582 -1.153890 2.025148 15 6 0 0.019840 0.774835 -0.857735 16 6 0 0.019927 -0.774840 -0.857758 17 6 0 1.321792 -1.141964 -0.187806 18 8 0 2.017152 0.000096 0.221596 19 6 0 1.321688 1.142078 -0.187834 20 1 0 -0.016120 1.192182 -1.895053 21 1 0 -0.015910 -1.192162 -1.895092 22 8 0 1.838175 2.211482 0.090136 23 8 0 1.838407 -2.211301 0.090185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523919 0.000000 3 C 2.506482 1.536252 0.000000 4 C 2.859653 2.475800 1.502395 0.000000 5 C 2.475804 2.859631 2.390856 1.343875 0.000000 6 C 1.536250 2.506475 2.573868 2.390834 1.502390 7 H 1.118968 2.183689 3.269090 3.290990 2.780192 8 H 2.183994 1.121643 2.180909 3.447645 3.870805 9 H 3.484866 2.194322 1.118197 2.191352 3.356393 10 H 3.882489 3.325685 2.254128 1.093626 2.176062 11 H 3.325684 3.882454 3.443796 2.176067 1.093625 12 H 2.194323 3.484862 3.691784 3.356384 2.191357 13 H 1.121643 2.183994 3.269177 3.870798 3.447645 14 H 2.183688 1.118968 2.178910 2.780156 3.290902 15 C 2.494639 2.929985 2.522030 2.820147 2.422990 16 C 2.929969 2.494624 1.540153 2.423012 2.820244 17 C 3.421310 2.867921 2.506762 3.774686 4.161463 18 O 3.359368 3.359442 3.452226 4.548235 4.548229 19 C 2.867941 3.421416 3.487501 4.161410 3.774642 20 H 3.478634 3.966651 3.310175 3.262035 2.727088 21 H 3.966672 3.478624 2.195590 2.727176 3.262230 22 O 3.474840 4.337618 4.619504 5.175605 4.565434 23 O 4.337488 3.474809 3.155364 4.565540 5.175692 6 7 8 9 10 6 C 0.000000 7 H 2.178914 0.000000 8 H 3.269210 2.928710 0.000000 9 H 3.691784 4.169617 2.530031 0.000000 10 H 3.443775 4.176675 4.262367 2.476420 0.000000 11 H 2.254132 3.371527 4.923079 4.335776 2.633608 12 H 1.118197 2.507557 4.181412 4.809457 4.335771 13 H 2.180907 1.805562 2.304417 4.181380 4.923084 14 H 3.269043 2.307475 1.805562 2.507555 3.371508 15 C 1.540164 3.472101 3.323196 3.503768 3.821033 16 C 2.522074 3.953647 2.733537 2.196222 3.243380 17 C 3.487474 4.516990 2.471961 2.828500 4.583576 18 O 3.452163 4.444388 2.893723 4.029186 5.508618 19 C 2.506718 3.890146 3.372646 4.357223 5.198447 20 H 2.195593 4.340008 4.416936 4.217511 4.110666 21 H 3.310279 4.933334 3.743577 2.514030 3.258733 22 O 3.155277 4.320951 4.252856 5.530605 6.237690 23 O 4.619480 5.373590 2.809531 3.052309 5.221329 11 12 13 14 15 11 H 0.000000 12 H 2.476441 0.000000 13 H 4.262374 2.530038 0.000000 14 H 4.176555 4.169578 2.928744 0.000000 15 C 3.243377 2.196226 2.733539 3.953632 0.000000 16 C 3.821150 3.503798 3.323105 3.472084 1.549675 17 C 5.198514 4.357157 3.372424 3.890155 2.412054 18 O 5.508607 4.029053 2.893547 4.444483 2.398839 19 C 4.583523 2.828390 2.471966 4.517088 1.509450 20 H 3.258675 2.514063 3.743608 4.933262 1.118705 21 H 4.110910 4.217613 4.416864 4.339996 2.224065 22 O 5.221190 3.052120 2.809607 5.373718 2.503747 23 O 6.237795 5.530533 4.252581 4.320969 3.622533 16 17 18 19 20 16 C 0.000000 17 C 1.509460 0.000000 18 O 2.398840 1.398369 0.000000 19 C 2.412043 2.284042 1.398366 0.000000 20 H 2.224062 3.186368 3.167880 2.169524 0.000000 21 H 1.118706 2.169514 3.167836 3.186310 2.384343 22 O 3.622519 3.404335 2.222508 1.219692 2.901440 23 O 2.503774 1.219693 2.222498 3.404328 4.354783 21 22 23 21 H 0.000000 22 O 4.354715 0.000000 23 O 2.901458 4.422783 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2893533 0.9291709 0.6903860 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1358303907 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158545043315 A.U. after 12 cycles Convg = 0.3813D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.55D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.53D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.21D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.18D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=3.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.01D-07 Max=8.65D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.91D-08 Max=6.19D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.34D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.58 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 -0.002297131 0.000188630 -0.001827563 2 6 -0.002297581 -0.000189524 -0.001825795 3 6 -0.000220640 -0.000852038 -0.001787446 4 6 -0.001674620 -0.000197777 0.001682168 5 6 -0.001672195 0.000193391 0.001679836 6 6 -0.000219499 0.000850236 -0.001789580 7 1 -0.000337879 -0.000094754 -0.000416956 8 1 -0.000401388 -0.000032233 0.000069505 9 1 0.000019148 -0.000059372 -0.000237228 10 1 -0.000215415 0.000206689 0.000866449 11 1 -0.000215094 -0.000207017 0.000866001 12 1 0.000018973 0.000059243 -0.000237389 13 1 -0.000401524 0.000032150 0.000069462 14 1 -0.000337884 0.000094799 -0.000416440 15 6 0.000646167 -0.000138371 0.001862795 16 6 0.000643421 0.000140680 0.001862582 17 6 0.000303525 -0.000212393 0.002397722 18 8 0.003504068 0.000000438 -0.003566065 19 6 0.000305436 0.000214729 0.002400911 20 1 0.000292084 -0.000117099 0.000140274 21 1 0.000291543 0.000117478 0.000140207 22 8 0.002136078 0.000169731 -0.000966203 23 8 0.002130405 -0.000167616 -0.000967246 ------------------------------------------------------------------- Cartesian Forces: Max 0.003566065 RMS 0.001174360 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25993 NET REACTION COORDINATE UP TO THIS POINT = 4.76548 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044758 0.762323 1.397902 2 6 0 -1.044761 -0.762571 1.397828 3 6 0 -1.177868 -1.289074 -0.039102 4 6 0 -2.399980 -0.672027 -0.657602 5 6 0 -2.400028 0.671940 -0.657508 6 6 0 -1.177929 1.288966 -0.038970 7 1 0 -1.895590 1.151701 2.011679 8 1 0 -0.096808 -1.153612 1.851318 9 1 0 -1.205860 -2.406816 -0.050520 10 1 0 -3.188229 -1.315852 -1.057274 11 1 0 -3.188321 1.315770 -1.057081 12 1 0 -1.205948 2.406708 -0.050276 13 1 0 -0.096781 1.153315 1.851385 14 1 0 -1.895625 -1.152005 2.011526 15 6 0 0.022381 0.774534 -0.851183 16 6 0 0.022459 -0.774528 -0.851207 17 6 0 1.324790 -1.142287 -0.181223 18 8 0 2.029077 0.000097 0.211736 19 6 0 1.324693 1.142410 -0.181242 20 1 0 -0.004692 1.189151 -1.890322 21 1 0 -0.004504 -1.189115 -1.890363 22 8 0 1.845463 2.211972 0.088049 23 8 0 1.845677 -2.211787 0.088093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524893 0.000000 3 C 2.508172 1.536128 0.000000 4 C 2.849401 2.463658 1.502281 0.000000 5 C 2.463663 2.849381 2.392003 1.343968 0.000000 6 C 1.536128 2.508171 2.578039 2.391988 1.502277 7 H 1.119041 2.182924 3.267753 3.271920 2.758475 8 H 2.185178 1.121241 2.181909 3.439652 3.864152 9 H 3.488168 2.197090 1.118151 2.191794 3.357560 10 H 3.865381 3.305768 2.253651 1.093427 2.175406 11 H 3.305769 3.865349 3.444331 2.175409 1.093427 12 H 2.197090 3.488167 3.695905 3.357555 2.191798 13 H 1.121241 2.185177 3.272301 3.864145 3.439653 14 H 2.182924 1.119041 2.176933 2.758441 3.271840 15 C 2.489441 2.925668 2.521616 2.828046 2.432303 16 C 2.925638 2.489430 1.537875 2.432325 2.828115 17 C 3.425775 2.872692 2.510984 3.784441 4.170436 18 O 3.381781 3.381858 3.465455 4.563338 4.563325 19 C 2.872710 3.425890 3.492152 4.170407 3.784404 20 H 3.475103 3.962688 3.308316 3.274292 2.743168 21 H 3.962691 3.475093 2.194069 2.743244 3.274446 22 O 3.488636 4.349348 4.627528 5.186255 4.577308 23 O 4.349200 3.488591 3.163764 4.577393 5.186310 6 7 8 9 10 6 C 0.000000 7 H 2.176934 0.000000 8 H 3.272338 2.928447 0.000000 9 H 3.695905 4.170304 2.533278 0.000000 10 H 3.444317 4.144660 4.247718 2.476599 0.000000 11 H 2.253652 3.333971 4.910609 4.336008 2.631622 12 H 1.118151 2.510440 4.185944 4.813524 4.336005 13 H 2.181908 1.805938 2.306928 4.185908 4.910614 14 H 3.267714 2.303706 1.805938 2.510450 3.333947 15 C 1.537880 3.466532 3.321967 3.502945 3.836691 16 C 2.521640 3.947834 2.731588 2.194136 3.262516 17 C 3.492109 4.521288 2.480382 2.832015 4.600536 18 O 3.465390 4.468669 2.922099 4.040647 5.528326 19 C 2.510943 3.896051 3.379894 4.360939 5.213151 20 H 2.194072 4.336186 4.415529 4.214102 4.135688 21 H 3.308393 4.927632 3.742987 2.512185 3.293357 22 O 3.163696 4.338204 4.267165 5.537416 6.252628 23 O 4.627484 5.386122 2.828771 3.060903 5.239730 11 12 13 14 15 11 H 0.000000 12 H 2.476612 0.000000 13 H 4.247727 2.533290 0.000000 14 H 4.144553 4.170266 2.928478 0.000000 15 C 3.262505 2.194137 2.731583 3.947834 0.000000 16 C 3.836775 3.502961 3.321867 3.466523 1.549061 17 C 5.213190 4.360865 3.379667 3.896064 2.412326 18 O 5.528304 4.040521 2.921923 4.468766 2.399246 19 C 4.600483 2.831915 2.480379 4.521395 1.510023 20 H 3.293299 2.512217 3.743012 4.927581 1.119130 21 H 4.135880 4.214182 4.415447 4.336179 2.221831 22 O 5.239608 3.060746 2.828855 5.386265 2.504399 23 O 6.252697 5.537333 4.266879 4.338211 3.622811 16 17 18 19 20 16 C 0.000000 17 C 1.510030 0.000000 18 O 2.399252 1.398384 0.000000 19 C 2.412325 2.284696 1.398380 0.000000 20 H 2.221831 3.181846 3.157328 2.165734 0.000000 21 H 1.119131 2.165727 3.157293 3.181802 2.378266 22 O 3.622806 3.405093 2.222927 1.219706 2.895374 23 O 2.504420 1.219707 2.222916 3.405084 4.347916 21 22 23 21 H 0.000000 22 O 4.347860 0.000000 23 O 2.895395 4.423759 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2924534 0.9250235 0.6868016 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8762514540 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159170002478 A.U. after 11 cycles Convg = 0.9767D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.07D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.13D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.25D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.20D-06 Max=3.55D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=8.09D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.94D-08 Max=6.25D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.21D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.74D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001978934 0.000075739 -0.000542206 2 6 -0.001978684 -0.000076103 -0.000541378 3 6 -0.000462507 -0.000158543 -0.000677502 4 6 -0.001256001 -0.000089674 0.000741014 5 6 -0.001255166 0.000086703 0.000739208 6 6 -0.000462948 0.000157859 -0.000678657 7 1 -0.000217510 -0.000018342 -0.000160205 8 1 -0.000248032 0.000002248 0.000042419 9 1 -0.000029768 -0.000004844 -0.000097481 10 1 -0.000085419 0.000096627 0.000350287 11 1 -0.000085431 -0.000096817 0.000349823 12 1 -0.000030023 0.000004801 -0.000097563 13 1 -0.000248075 -0.000002237 0.000042329 14 1 -0.000217493 0.000018330 -0.000160076 15 6 0.000390721 -0.000031111 0.000990449 16 6 0.000389701 0.000032974 0.000990263 17 6 0.000799256 -0.000027697 0.000714802 18 8 0.002566920 0.000000224 -0.002187991 19 6 0.000800450 0.000029114 0.000715971 20 1 0.000120554 -0.000034497 0.000086163 21 1 0.000120319 0.000034694 0.000086086 22 8 0.001686157 -0.000063564 -0.000352336 23 8 0.001681913 0.000064113 -0.000353419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566920 RMS 0.000728201 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26191 NET REACTION COORDINATE UP TO THIS POINT = 5.02739 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059004 0.762577 1.396317 2 6 0 -1.059003 -0.762825 1.396247 3 6 0 -1.181253 -1.289455 -0.041523 4 6 0 -2.406476 -0.672047 -0.654523 5 6 0 -2.406521 0.671941 -0.654441 6 6 0 -1.181320 1.289344 -0.041398 7 1 0 -1.915374 1.151426 2.002737 8 1 0 -0.114840 -1.153857 1.857037 9 1 0 -1.208810 -2.407163 -0.055357 10 1 0 -3.200496 -1.315745 -1.042367 11 1 0 -3.200584 1.315637 -1.042201 12 1 0 -1.208922 2.407052 -0.055119 13 1 0 -0.114818 1.153566 1.857097 14 1 0 -1.915403 -1.151730 2.002590 15 6 0 0.024216 0.774406 -0.844053 16 6 0 0.024290 -0.774387 -0.844080 17 6 0 1.329955 -1.142374 -0.178491 18 8 0 2.042241 0.000098 0.199858 19 6 0 1.329863 1.142505 -0.178503 20 1 0 0.001578 1.187146 -1.884494 21 1 0 0.001752 -1.187092 -1.884538 22 8 0 1.854689 2.211251 0.086494 23 8 0 1.854880 -2.211065 0.086532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525402 0.000000 3 C 2.508618 1.536056 0.000000 4 C 2.842494 2.455521 1.502709 0.000000 5 C 2.455530 2.842478 2.392494 1.343989 0.000000 6 C 1.536056 2.508622 2.578798 2.392485 1.502706 7 H 1.119071 2.183016 3.267389 3.259949 2.744399 8 H 2.185504 1.121016 2.181777 3.433900 3.859127 9 H 3.489563 2.198509 1.118133 2.191810 3.357722 10 H 3.853906 3.292196 2.253824 1.093269 2.175265 11 H 3.292205 3.853882 3.444642 2.175268 1.093269 12 H 2.198509 3.489564 3.696635 3.357718 2.191812 13 H 1.121016 2.185503 3.272673 3.859119 3.433903 14 H 2.183016 1.119071 2.176314 2.744358 3.259876 15 C 2.488526 2.924960 2.521256 2.834857 2.440274 16 C 2.924920 2.488518 1.537116 2.440292 2.834902 17 C 3.437438 2.886343 2.519237 3.795883 4.180852 18 O 3.410367 3.410442 3.480247 4.579610 4.579594 19 C 2.886363 3.437558 3.498414 4.180841 3.795855 20 H 3.474019 3.961122 3.305932 3.281486 2.752709 21 H 3.961113 3.474011 2.192415 2.752775 3.281604 22 O 3.507691 4.364652 4.635544 5.198081 4.590901 23 O 4.364493 3.507630 3.175510 4.590958 5.198106 6 7 8 9 10 6 C 0.000000 7 H 2.176315 0.000000 8 H 3.272715 2.928734 0.000000 9 H 3.696635 4.171156 2.534717 0.000000 10 H 3.444633 4.124456 4.237219 2.476327 0.000000 11 H 2.253824 3.309136 4.901611 4.335927 2.631382 12 H 1.118133 2.512060 4.187294 4.814215 4.335925 13 H 2.181776 1.806438 2.307423 4.187253 4.901612 14 H 3.267355 2.303156 1.806438 2.512077 3.309098 15 C 1.537118 3.465309 3.321660 3.502110 3.847964 16 C 2.521265 3.946571 2.731188 2.192847 3.275917 17 C 3.498364 4.533369 2.496185 2.839045 4.615335 18 O 3.480187 4.498738 2.954802 4.053316 5.546247 19 C 2.519207 3.910174 3.391736 4.365796 5.226224 20 H 2.192417 4.334345 4.415077 4.210682 4.150532 21 H 3.305988 4.924931 3.743538 2.509967 3.313638 22 O 3.175472 4.359885 4.282269 5.543906 6.266492 23 O 4.635487 5.403055 2.851696 3.073237 5.256695 11 12 13 14 15 11 H 0.000000 12 H 2.476335 0.000000 13 H 4.237233 2.534731 0.000000 14 H 4.124360 4.171117 2.928765 0.000000 15 C 3.275901 2.192847 2.731173 3.946581 0.000000 16 C 3.848020 3.502117 3.321552 3.465304 1.548793 17 C 5.226240 4.365723 3.391508 3.910185 2.412877 18 O 5.546220 4.053209 2.954629 4.498833 2.400360 19 C 4.615290 2.838967 2.496177 4.533480 1.511016 20 H 3.313579 2.509998 3.743552 4.924894 1.119547 21 H 4.150679 4.210745 4.414986 4.334340 2.220493 22 O 5.256601 3.073126 2.851788 5.403209 2.506207 23 O 6.266528 5.543821 4.281980 4.359874 3.623583 16 17 18 19 20 16 C 0.000000 17 C 1.511021 0.000000 18 O 2.400367 1.398479 0.000000 19 C 2.412880 2.284880 1.398476 0.000000 20 H 2.220493 3.178317 3.149272 2.162577 0.000000 21 H 1.119547 2.162572 3.149241 3.178279 2.374238 22 O 3.623584 3.404757 2.221987 1.219788 2.892681 23 O 2.506221 1.219788 2.221978 3.404749 4.343675 21 22 23 21 H 0.000000 22 O 4.343625 0.000000 23 O 2.892701 4.422316 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949710 0.9190739 0.6829545 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4879614839 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159530642243 A.U. after 11 cycles Convg = 0.8730D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.82D-03 Max=2.37D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.03D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=3.56D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=7.62D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.96D-08 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.14D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.72D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001337112 0.000026270 0.000060099 2 6 -0.001336541 -0.000026097 0.000060475 3 6 -0.000336596 -0.000001071 -0.000009723 4 6 -0.000467859 -0.000025864 0.000033642 5 6 -0.000467826 0.000024085 0.000032778 6 6 -0.000337383 0.000000872 -0.000010310 7 1 -0.000131861 -0.000006078 -0.000063470 8 1 -0.000161225 0.000004630 0.000053751 9 1 -0.000026038 0.000004098 -0.000014374 10 1 -0.000018631 0.000025996 0.000071751 11 1 -0.000018719 -0.000026127 0.000071520 12 1 -0.000026239 -0.000004108 -0.000014442 13 1 -0.000161290 -0.000004545 0.000053711 14 1 -0.000131795 0.000006058 -0.000063414 15 6 0.000106385 -0.000004916 0.000699342 16 6 0.000106139 0.000006118 0.000699073 17 6 0.000521007 0.000009612 0.000141048 18 8 0.001410020 0.000000040 -0.001636128 19 6 0.000521560 -0.000008913 0.000141677 20 1 0.000025028 -0.000015244 0.000055043 21 1 0.000024943 0.000015385 0.000054988 22 8 0.001123334 -0.000167905 -0.000208152 23 8 0.001120700 0.000167707 -0.000208888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636128 RMS 0.000438777 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26174 NET REACTION COORDINATE UP TO THIS POINT = 5.28913 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074270 0.762648 1.398716 2 6 0 -1.074261 -0.762891 1.398650 3 6 0 -1.184984 -1.289445 -0.039839 4 6 0 -2.409256 -0.672065 -0.656164 5 6 0 -2.409303 0.671941 -0.656090 6 6 0 -1.185061 1.289332 -0.039721 7 1 0 -1.935722 1.151458 1.997980 8 1 0 -0.133620 -1.153856 1.866331 9 1 0 -1.212436 -2.407143 -0.054579 10 1 0 -3.203606 -1.315924 -1.042815 11 1 0 -3.203698 1.315788 -1.042669 12 1 0 -1.212576 2.407031 -0.054351 13 1 0 -0.133613 1.153581 1.866389 14 1 0 -1.935736 -1.151764 1.997841 15 6 0 0.024556 0.774483 -0.835513 16 6 0 0.024629 -0.774451 -0.835545 17 6 0 1.334713 -1.142551 -0.177907 18 8 0 2.054451 0.000098 0.185439 19 6 0 1.334626 1.142687 -0.177912 20 1 0 0.002581 1.185280 -1.877221 21 1 0 0.002745 -1.185206 -1.877270 22 8 0 1.863935 2.209990 0.084269 23 8 0 1.864106 -2.209806 0.084301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525539 0.000000 3 C 2.508542 1.535829 0.000000 4 C 2.839563 2.452085 1.503282 0.000000 5 C 2.452094 2.839549 2.392855 1.344006 0.000000 6 C 1.535829 2.508547 2.578777 2.392850 1.503280 7 H 1.119103 2.183127 3.267158 3.254835 2.738303 8 H 2.185514 1.120885 2.181109 3.431271 3.856796 9 H 3.489804 2.198757 1.118132 2.191980 3.357836 10 H 3.849105 3.286444 2.254218 1.093182 2.175334 11 H 3.286455 3.849084 3.445013 2.175336 1.093182 12 H 2.198756 3.489806 3.696607 3.357834 2.191981 13 H 1.120886 2.185513 3.272227 3.856788 3.431275 14 H 2.183127 1.119103 2.175942 2.738261 3.254768 15 C 2.489847 2.926159 2.521087 2.836919 2.442617 16 C 2.926118 2.489843 1.536726 2.442632 2.836948 17 C 3.452350 2.903933 2.527748 3.803602 4.187922 18 O 3.441281 3.441347 3.493938 4.591816 4.591801 19 C 2.903957 3.452465 3.504677 4.187923 3.803585 20 H 3.474188 3.960591 3.303111 3.279888 2.751701 21 H 3.960578 3.474183 2.190369 2.751756 3.279977 22 O 3.529252 4.381622 4.642990 5.207172 4.601553 23 O 4.381463 3.529175 3.187385 4.601582 5.207174 6 7 8 9 10 6 C 0.000000 7 H 2.175943 0.000000 8 H 3.272267 2.929057 0.000000 9 H 3.696607 4.171304 2.534654 0.000000 10 H 3.445008 4.116059 4.232519 2.476313 0.000000 11 H 2.254218 3.298532 4.897632 4.336088 2.631712 12 H 1.118133 2.512264 4.187252 4.814174 4.336087 13 H 2.181107 1.806909 2.307437 4.187211 4.897631 14 H 3.267127 2.303222 1.806909 2.512283 3.298490 15 C 1.536727 3.466048 3.323173 3.501821 3.851468 16 C 2.521088 3.947273 2.732970 2.192241 3.279886 17 C 3.504628 4.548924 2.516951 2.846467 4.623252 18 O 3.493889 4.531271 2.990763 4.065091 5.557669 19 C 2.527731 3.928074 3.407168 4.370816 5.233391 20 H 2.190371 4.333053 4.416366 4.207587 4.151131 21 H 3.303152 4.922928 3.746216 2.508386 3.315733 22 O 3.187376 4.384082 4.299004 5.549888 6.275537 23 O 4.642927 5.422080 2.877772 3.085991 5.267933 11 12 13 14 15 11 H 0.000000 12 H 2.476317 0.000000 13 H 4.232535 2.534668 0.000000 14 H 4.115974 4.171267 2.929086 0.000000 15 C 3.279871 2.192242 2.732949 3.947286 0.000000 16 C 3.851505 3.501823 3.323070 3.466045 1.548934 17 C 5.233395 4.370753 3.406957 3.928078 2.413291 18 O 5.557645 4.065008 2.990609 4.531354 2.400518 19 C 4.623219 2.846413 2.516945 4.549030 1.511389 20 H 3.315680 2.508413 3.746221 4.922900 1.119996 21 H 4.151242 4.207636 4.416278 4.333049 2.219485 22 O 5.267874 3.085930 2.877872 5.422236 2.507986 23 O 6.275549 5.549809 4.298731 4.384049 3.624359 16 17 18 19 20 16 C 0.000000 17 C 1.511392 0.000000 18 O 2.400523 1.398460 0.000000 19 C 2.413295 2.285239 1.398458 0.000000 20 H 2.219486 3.175065 3.141559 2.159585 0.000000 21 H 1.119996 2.159582 3.141530 3.175030 2.370485 22 O 3.624361 3.404166 2.220395 1.219853 2.891732 23 O 2.507994 1.219853 2.220390 3.404161 4.340443 21 22 23 21 H 0.000000 22 O 4.340394 0.000000 23 O 2.891752 4.419795 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962540 0.9132920 0.6797176 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0999066478 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159742937393 A.U. after 11 cycles Convg = 0.9499D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.05D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=3.50D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=7.11D-06 LinEq1: Iter= 8 NonCon= 3 RMS=9.98D-08 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.60D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000804319 0.000011466 0.000197234 2 6 -0.000803710 -0.000011075 0.000197388 3 6 -0.000195827 0.000006170 0.000189168 4 6 -0.000045503 -0.000001112 -0.000179104 5 6 -0.000045658 0.000000238 -0.000179461 6 6 -0.000196408 -0.000006174 0.000188832 7 1 -0.000069680 -0.000005267 -0.000027836 8 1 -0.000104580 0.000004858 0.000047286 9 1 -0.000015879 0.000001802 0.000013816 10 1 0.000003313 -0.000000839 -0.000028218 11 1 0.000003279 0.000000733 -0.000028288 12 1 -0.000015993 -0.000001803 0.000013751 13 1 -0.000104682 -0.000004764 0.000047285 14 1 -0.000069611 0.000005239 -0.000027773 15 6 0.000011081 -0.000002166 0.000492101 16 6 0.000011039 0.000002743 0.000491857 17 6 0.000294505 0.000018386 0.000021228 18 8 0.000694503 -0.000000043 -0.001112721 19 6 0.000294783 -0.000018108 0.000021685 20 1 -0.000001999 -0.000007728 0.000036592 21 1 -0.000002038 0.000007810 0.000036565 22 8 0.000582289 -0.000095803 -0.000205431 23 8 0.000581093 0.000095439 -0.000205955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112721 RMS 0.000263494 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26276 NET REACTION COORDINATE UP TO THIS POINT = 5.55189 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089311 0.762631 1.403225 2 6 0 -1.089288 -0.762865 1.403162 3 6 0 -1.188386 -1.289464 -0.035811 4 6 0 -2.409109 -0.672086 -0.660464 5 6 0 -2.409159 0.671947 -0.660397 6 6 0 -1.188474 1.289352 -0.035700 7 1 0 -1.955629 1.151491 1.995472 8 1 0 -0.152179 -1.153770 1.877724 9 1 0 -1.215837 -2.407166 -0.050563 10 1 0 -3.200850 -1.316085 -1.052179 11 1 0 -3.200949 1.315926 -1.052048 12 1 0 -1.216000 2.407054 -0.050350 13 1 0 -0.152196 1.153524 1.877785 14 1 0 -1.955617 -1.151800 1.995346 15 6 0 0.024245 0.774593 -0.826213 16 6 0 0.024316 -0.774552 -0.826248 17 6 0 1.338911 -1.142751 -0.178024 18 8 0 2.065585 0.000096 0.170650 19 6 0 1.338826 1.142889 -0.178020 20 1 0 0.001178 1.183473 -1.869150 21 1 0 0.001332 -1.183386 -1.869206 22 8 0 1.871740 2.209231 0.080873 23 8 0 1.871897 -2.209051 0.080894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525496 0.000000 3 C 2.508333 1.535504 0.000000 4 C 2.838854 2.451270 1.503831 0.000000 5 C 2.451277 2.838842 2.393225 1.344033 0.000000 6 C 1.535504 2.508337 2.578815 2.393223 1.503831 7 H 1.119141 2.183149 3.266961 3.253472 2.736658 8 H 2.185396 1.120798 2.180311 3.430474 3.856068 9 H 3.489573 2.198422 1.118137 2.192346 3.358103 10 H 3.848203 3.285339 2.254711 1.093174 2.175440 11 H 3.285348 3.848187 3.445461 2.175441 1.093174 12 H 2.198421 3.489576 3.696649 3.358102 2.192346 13 H 1.120798 2.185395 3.271655 3.856062 3.430477 14 H 2.183149 1.119141 2.175590 2.736623 3.253418 15 C 2.492095 2.928112 2.521019 2.835765 2.441206 16 C 2.928079 2.492092 1.536415 2.441217 2.835784 17 C 3.468009 2.922433 2.535544 3.808139 4.192117 18 O 3.471896 3.471947 3.506268 4.600593 4.600582 19 C 2.922461 3.468108 3.510465 4.192123 3.808132 20 H 3.474868 3.960476 3.300244 3.273149 2.744534 21 H 3.960465 3.474864 2.188154 2.744577 3.273216 22 O 3.550927 4.398805 4.649608 5.213179 4.608560 23 O 4.398659 3.550840 3.197592 4.608566 5.213167 6 7 8 9 10 6 C 0.000000 7 H 2.175591 0.000000 8 H 3.271688 2.929254 0.000000 9 H 3.696649 4.171043 2.533903 0.000000 10 H 3.445459 4.114327 4.231439 2.476685 0.000000 11 H 2.254711 3.296246 4.896729 4.336480 2.632012 12 H 1.118137 2.511748 4.186723 4.814220 4.336479 13 H 2.180309 1.807270 2.307293 4.186690 4.896728 14 H 3.266937 2.303292 1.807270 2.511765 3.296210 15 C 1.536416 3.467544 3.325805 3.501860 3.850095 16 C 2.521017 3.948662 2.736133 2.192053 3.278109 17 C 3.510421 4.565263 2.539601 2.853372 4.626405 18 O 3.506232 4.563535 3.027208 4.075730 5.564438 19 C 2.535538 3.946844 3.424007 4.375550 5.236350 20 H 2.188154 4.331907 4.418743 4.204887 4.143454 21 H 3.300274 4.921086 3.750190 2.507309 3.307432 22 O 3.197605 4.408317 4.316793 5.555315 6.280352 23 O 4.649547 5.441398 2.905013 3.096874 5.273898 11 12 13 14 15 11 H 0.000000 12 H 2.476687 0.000000 13 H 4.231452 2.533915 0.000000 14 H 4.114259 4.171013 2.929277 0.000000 15 C 3.278097 2.192054 2.736115 3.948675 0.000000 16 C 3.850120 3.501859 3.325722 3.467541 1.549145 17 C 5.236348 4.375498 3.423832 3.946838 2.413442 18 O 5.564420 4.075670 3.027087 4.563599 2.400135 19 C 4.626383 2.853340 2.539605 4.565355 1.511264 20 H 3.307388 2.507330 3.750192 4.921064 1.120461 21 H 4.143538 4.204924 4.418671 4.331905 2.218567 22 O 5.273867 3.096852 2.905121 5.441543 2.508830 23 O 6.280349 5.555246 4.316559 4.408261 3.624747 16 17 18 19 20 16 C 0.000000 17 C 1.511266 0.000000 18 O 2.400138 1.398473 0.000000 19 C 2.413444 2.285640 1.398472 0.000000 20 H 2.218568 3.171870 3.134157 2.156587 0.000000 21 H 1.120461 2.156586 3.134131 3.171837 2.366859 22 O 3.624749 3.403927 2.219440 1.219881 2.890289 23 O 2.508834 1.219881 2.219437 3.403925 4.337221 21 22 23 21 H 0.000000 22 O 4.337174 0.000000 23 O 2.890310 4.418282 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964333 0.9082954 0.6770768 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7451357392 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159864886168 A.U. after 12 cycles Convg = 0.2922D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.53D-06 Max=3.60D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=6.78D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.11D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.45D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.81 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 -0.000400764 0.000009337 0.000120349 2 6 -0.000400344 -0.000008949 0.000120460 3 6 -0.000101878 0.000011422 0.000131544 4 6 0.000034753 -0.000007465 -0.000117488 5 6 0.000034685 0.000007128 -0.000117700 6 6 -0.000102138 -0.000011371 0.000131304 7 1 -0.000025392 -0.000005249 -0.000018528 8 1 -0.000063570 0.000004657 0.000027367 9 1 -0.000007625 0.000001982 0.000010985 10 1 0.000018482 0.000004257 -0.000019491 11 1 0.000018483 -0.000004317 -0.000019521 12 1 -0.000007668 -0.000001979 0.000010935 13 1 -0.000063680 -0.000004595 0.000027362 14 1 -0.000025381 0.000005223 -0.000018447 15 6 0.000014384 -0.000006196 0.000268068 16 6 0.000014377 0.000006354 0.000267957 17 6 0.000164644 0.000027052 0.000007268 18 8 0.000252868 -0.000000040 -0.000568717 19 6 0.000164751 -0.000027019 0.000007541 20 1 -0.000001861 -0.000003541 0.000020322 21 1 -0.000001882 0.000003572 0.000020321 22 8 0.000242518 -0.000035966 -0.000145686 23 8 0.000242239 0.000035704 -0.000146206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568717 RMS 0.000131889 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26493 NET REACTION COORDINATE UP TO THIS POINT = 5.81682 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104525 0.762606 1.408308 2 6 0 -1.104480 -0.762807 1.408257 3 6 0 -1.191557 -1.289494 -0.031108 4 6 0 -2.407972 -0.672111 -0.665355 5 6 0 -2.408026 0.671956 -0.665305 6 6 0 -1.191655 1.289387 -0.031019 7 1 0 -1.975892 1.151490 1.993191 8 1 0 -0.171215 -1.153674 1.890165 9 1 0 -1.218978 -2.407204 -0.045666 10 1 0 -3.196303 -1.316242 -1.063633 11 1 0 -3.196408 1.316054 -1.063534 12 1 0 -1.219163 2.407096 -0.045498 13 1 0 -0.171273 1.153494 1.890226 14 1 0 -1.975836 -1.151780 1.993098 15 6 0 0.023920 0.774670 -0.816597 16 6 0 0.023989 -0.774628 -0.816632 17 6 0 1.343000 -1.142931 -0.178144 18 8 0 2.075699 0.000091 0.157326 19 6 0 1.342913 1.143063 -0.178123 20 1 0 -0.000613 1.181676 -1.860744 21 1 0 -0.000481 -1.181587 -1.860799 22 8 0 1.879297 2.208830 0.076005 23 8 0 1.879458 -2.208662 0.075986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508107 1.535172 0.000000 4 C 2.838568 2.450956 1.504360 0.000000 5 C 2.450960 2.838562 2.393593 1.344067 0.000000 6 C 1.535172 2.508110 2.578881 2.393592 1.504360 7 H 1.119196 2.183125 3.266706 3.252704 2.735743 8 H 2.185265 1.120713 2.179640 3.430112 3.855733 9 H 3.489245 2.197964 1.118141 2.192776 3.358424 10 H 3.848069 3.285157 2.255179 1.093158 2.175541 11 H 3.285161 3.848061 3.445898 2.175541 1.093158 12 H 2.197963 3.489246 3.696721 3.358423 2.192776 13 H 1.120713 2.185264 3.271191 3.855730 3.430114 14 H 2.183126 1.119196 2.175194 2.735727 3.252677 15 C 2.494741 2.930375 2.520942 2.833752 2.438812 16 C 2.930357 2.494738 1.536128 2.438817 2.833761 17 C 3.484003 2.941313 2.543046 3.811672 4.195395 18 O 3.501458 3.501483 3.517598 4.607816 4.607811 19 C 2.941336 3.484059 3.516032 4.195401 3.811670 20 H 3.475764 3.960543 3.297362 3.265097 2.735787 21 H 3.960538 3.475762 2.185881 2.735812 3.265134 22 O 3.573484 4.416837 4.656167 5.218249 4.614398 23 O 4.416748 3.573420 3.207409 4.614394 5.218236 6 7 8 9 10 6 C 0.000000 7 H 2.175194 0.000000 8 H 3.271207 2.929378 0.000000 9 H 3.696721 4.170630 2.533098 0.000000 10 H 3.445897 4.113791 4.231135 2.477149 0.000000 11 H 2.255179 3.295498 4.896498 4.336926 2.632296 12 H 1.118141 2.511063 4.186176 4.814299 4.336926 13 H 2.179640 1.807555 2.307168 4.186159 4.896497 14 H 3.266694 2.303270 1.807555 2.511072 3.295481 15 C 1.536128 3.469315 3.329136 3.501921 3.847438 16 C 2.520940 3.950261 2.740170 2.191953 3.274849 17 C 3.516006 4.581933 2.563370 2.860012 4.628110 18 O 3.517580 4.594727 3.063091 4.085483 5.569334 19 C 2.543047 3.965998 3.441714 4.380094 5.238014 20 H 2.185881 4.330756 4.421796 4.202259 4.133693 21 H 3.297379 4.919221 3.754952 2.506308 3.296495 22 O 3.207426 4.433515 4.336152 5.560745 6.283839 23 O 4.656129 5.461686 2.934195 3.107173 5.278114 11 12 13 14 15 11 H 0.000000 12 H 2.477149 0.000000 13 H 4.231142 2.533104 0.000000 14 H 4.113758 4.170615 2.929389 0.000000 15 C 3.274842 2.191954 2.740163 3.950268 0.000000 16 C 3.847450 3.501920 3.329093 3.469313 1.549298 17 C 5.238010 4.380065 3.441619 3.965986 2.413460 18 O 5.569325 4.085453 3.063032 4.594758 2.399645 19 C 4.628100 2.860000 2.563383 4.581986 1.510994 20 H 3.296469 2.506319 3.754955 4.919210 1.120937 21 H 4.133738 4.202279 4.421760 4.330755 2.217633 22 O 5.278104 3.107174 2.934275 5.461776 2.509179 23 O 6.283832 5.560704 4.336018 4.433464 3.624913 16 17 18 19 20 16 C 0.000000 17 C 1.510995 0.000000 18 O 2.399646 1.398530 0.000000 19 C 2.413461 2.285993 1.398530 0.000000 20 H 2.217634 3.168633 3.127270 2.153547 0.000000 21 H 1.120937 2.153547 3.127254 3.168612 2.363264 22 O 3.624913 3.403896 2.218945 1.219898 2.887924 23 O 2.509180 1.219898 2.218944 3.403896 4.333587 21 22 23 21 H 0.000000 22 O 4.333556 0.000000 23 O 2.887939 4.417492 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962199 0.9035852 0.6746038 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4015207448 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159909071760 A.U. after 11 cycles Convg = 0.9363D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.03D-04 Max=4.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.50D-06 Max=3.70D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=6.49D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.28D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.29D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034652 0.000011326 -0.000002320 2 6 -0.000034527 -0.000011022 -0.000002247 3 6 -0.000025527 0.000014824 0.000021168 4 6 0.000016012 -0.000010995 0.000002708 5 6 0.000016014 0.000010923 0.000002599 6 6 -0.000025536 -0.000014770 0.000021061 7 1 0.000017157 -0.000005881 -0.000015705 8 1 -0.000027774 0.000005060 0.000001637 9 1 -0.000001011 0.000002446 0.000001410 10 1 0.000016255 0.000007982 0.000006472 11 1 0.000016299 -0.000008035 0.000006477 12 1 -0.000001002 -0.000002440 0.000001377 13 1 -0.000027877 -0.000005052 0.000001586 14 1 0.000017045 0.000005833 -0.000015592 15 6 0.000023841 -0.000006522 0.000036456 16 6 0.000023907 0.000006466 0.000036471 17 6 0.000059359 0.000016677 0.000008044 18 8 -0.000092291 0.000000044 -0.000075168 19 6 0.000059366 -0.000016892 0.000008142 20 1 0.000002017 0.000000089 0.000003418 21 1 0.000002015 -0.000000088 0.000003437 22 8 0.000000439 -0.000025843 -0.000025496 23 8 0.000000471 0.000025871 -0.000025936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092291 RMS 0.000023482 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 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096873 0.762615 1.405723 2 6 0 -1.096842 -0.762840 1.405664 3 6 0 -1.189950 -1.289476 -0.033492 4 6 0 -2.408547 -0.672098 -0.662864 5 6 0 -2.408599 0.671952 -0.662802 6 6 0 -1.190043 1.289366 -0.033387 7 1 0 -1.965716 1.151476 1.994270 8 1 0 -0.161703 -1.153742 1.883942 9 1 0 -1.217383 -2.407182 -0.048155 10 1 0 -3.198610 -1.316163 -1.057785 11 1 0 -3.198712 1.315994 -1.057663 12 1 0 -1.217556 2.407071 -0.047954 13 1 0 -0.161736 1.153516 1.884006 14 1 0 -1.965686 -1.151783 1.994154 15 6 0 0.024098 0.774632 -0.821447 16 6 0 0.024169 -0.774589 -0.821484 17 6 0 1.340974 -1.142836 -0.178141 18 8 0 2.070761 0.000095 0.163558 19 6 0 1.340889 1.142973 -0.178131 20 1 0 0.000292 1.182579 -1.864987 21 1 0 0.000439 -1.182487 -1.865044 22 8 0 1.875388 2.209011 0.078746 23 8 0 1.875543 -2.208834 0.078757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525455 0.000000 3 C 2.508202 1.535312 0.000000 4 C 2.838651 2.451043 1.504075 0.000000 5 C 2.451049 2.838641 2.393395 1.344050 0.000000 6 C 1.535312 2.508206 2.578842 2.393393 1.504075 7 H 1.119146 2.183118 3.266784 3.252981 2.736078 8 H 2.185329 1.120732 2.179970 3.430235 3.855854 9 H 3.489398 2.198177 1.118139 2.192546 3.358252 10 H 3.848050 3.285144 2.254906 1.093153 2.175484 11 H 3.285152 3.848036 3.445653 2.175485 1.093153 12 H 2.198176 3.489400 3.696678 3.358251 2.192546 13 H 1.120732 2.185327 3.271427 3.855849 3.430237 14 H 2.183119 1.119146 2.175333 2.736050 3.252937 15 C 2.493393 2.929223 2.520978 2.834772 2.440025 16 C 2.929195 2.493389 1.536270 2.440034 2.834787 17 C 3.475985 2.931856 2.539293 3.809916 4.193764 18 O 3.486878 3.486919 3.511988 4.604239 4.604229 19 C 2.931886 3.476070 3.513243 4.193771 3.809912 20 H 3.475296 3.960494 3.298804 3.269163 2.740208 21 H 3.960484 3.475293 2.187021 2.740246 3.269220 22 O 3.561919 4.407580 4.652774 5.215637 4.611398 23 O 4.407449 3.561832 3.202353 4.611397 5.215622 6 7 8 9 10 6 C 0.000000 7 H 2.175333 0.000000 8 H 3.271454 2.929277 0.000000 9 H 3.696678 4.170797 2.533490 0.000000 10 H 3.445652 4.113917 4.231187 2.476880 0.000000 11 H 2.254906 3.295700 4.896536 4.336682 2.632157 12 H 1.118139 2.511362 4.186459 4.814253 4.336681 13 H 2.179969 1.807348 2.307258 4.186432 4.896535 14 H 3.266765 2.303260 1.807348 2.511376 3.295672 15 C 1.536271 3.468376 3.327504 3.501885 3.848782 16 C 2.520975 3.949410 2.738181 2.191996 3.276498 17 C 3.513205 4.573558 2.551538 2.856687 4.627272 18 O 3.511958 4.579337 3.045481 4.080649 5.566910 19 C 2.539291 3.956392 3.432904 4.377814 5.237193 20 H 2.187021 4.331283 4.420306 4.203569 4.138630 21 H 3.298829 4.920107 3.752601 2.506802 3.302038 22 O 3.202372 4.420598 4.326266 5.557929 6.282039 23 O 4.652719 5.451251 2.919295 3.101877 5.275947 11 12 13 14 15 11 H 0.000000 12 H 2.476881 0.000000 13 H 4.231198 2.533501 0.000000 14 H 4.113862 4.170773 2.929296 0.000000 15 C 3.276488 2.191997 2.738167 3.949421 0.000000 16 C 3.848802 3.501884 3.327435 3.468373 1.549221 17 C 5.237190 4.377770 3.432757 3.956381 2.413440 18 O 5.566895 4.080601 3.045383 4.579389 2.399786 19 C 4.627255 2.856665 2.551549 4.573639 1.511116 20 H 3.301999 2.506819 3.752604 4.920090 1.120697 21 H 4.138700 4.203600 4.420247 4.331282 2.218101 22 O 5.275926 3.101868 2.919401 5.451383 2.508997 23 O 6.282032 5.557868 4.326063 4.420536 3.624815 16 17 18 19 20 16 C 0.000000 17 C 1.511117 0.000000 18 O 2.399788 1.398441 0.000000 19 C 2.413442 2.285809 1.398440 0.000000 20 H 2.218102 3.170242 3.130512 2.155053 0.000000 21 H 1.120697 2.155052 3.130489 3.170212 2.365066 22 O 3.624817 3.403890 2.219161 1.219882 2.889229 23 O 2.508999 1.219882 2.219159 3.403888 4.335480 21 22 23 21 H 0.000000 22 O 4.335437 0.000000 23 O 2.889250 4.417845 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963533 0.9059637 0.6758533 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5764558969 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159896462678 A.U. after 11 cycles Convg = 0.4593D-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 -0.000216148 0.000002388 0.000068990 2 6 -0.000215881 -0.000002046 0.000069100 3 6 -0.000049629 0.000003297 0.000069665 4 6 0.000019943 -0.000003061 -0.000066512 5 6 0.000019899 0.000002875 -0.000066674 6 6 -0.000049754 -0.000003246 0.000069451 7 1 -0.000018894 -0.000001478 -0.000006490 8 1 -0.000028716 0.000001357 0.000014592 9 1 -0.000003856 0.000000569 0.000005985 10 1 0.000009350 0.000001818 -0.000011590 11 1 0.000009355 -0.000001857 -0.000011614 12 1 -0.000003874 -0.000000565 0.000005947 13 1 -0.000028778 -0.000001305 0.000014581 14 1 -0.000018882 0.000001474 -0.000006436 15 6 0.000001500 -0.000000571 0.000140426 16 6 0.000001502 0.000000603 0.000140389 17 6 0.000070989 0.000001654 -0.000000355 18 8 0.000165457 -0.000000042 -0.000270447 19 6 0.000070971 -0.000001751 -0.000000166 20 1 -0.000001585 -0.000002043 0.000010494 21 1 -0.000001602 0.000002049 0.000010496 22 8 0.000134340 -0.000013635 -0.000089650 23 8 0.000134293 0.000013514 -0.000090181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270447 RMS 0.000069523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000160 Magnitude of corrector gradient = 0.0005763014 Magnitude of analytic gradient = 0.0005775024 Magnitude of difference = 0.0000450714 Angle between gradients (degrees)= 4.4759 Pt 91 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13254 NET REACTION COORDINATE UP TO THIS POINT = 5.94937 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112045 0.762585 1.410774 2 6 0 -1.111996 -0.762788 1.410722 3 6 0 -1.193114 -1.289508 -0.028830 4 6 0 -2.407447 -0.672121 -0.667710 5 6 0 -2.407503 0.671962 -0.667660 6 6 0 -1.193216 1.289401 -0.028740 7 1 0 -1.985917 1.151475 1.991988 8 1 0 -0.180672 -1.153656 1.896299 9 1 0 -1.220515 -2.407221 -0.043311 10 1 0 -3.194143 -1.316318 -1.069099 11 1 0 -3.194251 1.316124 -1.069001 12 1 0 -1.220708 2.407113 -0.043140 13 1 0 -0.180739 1.153479 1.896365 14 1 0 -1.985851 -1.151774 1.991897 15 6 0 0.023771 0.774715 -0.811878 16 6 0 0.023841 -0.774668 -0.811917 17 6 0 1.345083 -1.143022 -0.178334 18 8 0 2.081172 0.000091 0.149658 19 6 0 1.344997 1.143156 -0.178311 20 1 0 -0.001512 1.180779 -1.856632 21 1 0 -0.001380 -1.180682 -1.856692 22 8 0 1.882808 2.208588 0.074262 23 8 0 1.882960 -2.208419 0.074247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525373 0.000000 3 C 2.508010 1.535032 0.000000 4 C 2.838405 2.450774 1.504639 0.000000 5 C 2.450777 2.838400 2.393785 1.344083 0.000000 6 C 1.535033 2.508013 2.578909 2.393785 1.504640 7 H 1.119240 2.183119 3.266594 3.252258 2.735214 8 H 2.185216 1.120681 2.179361 3.429948 3.855585 9 H 3.489097 2.197760 1.118143 2.193001 3.358589 10 H 3.847953 3.285003 2.255437 1.093157 2.175595 11 H 3.285007 3.847946 3.446132 2.175595 1.093157 12 H 2.197760 3.489098 3.696752 3.358589 2.193001 13 H 1.120681 2.185215 3.271003 3.855583 3.429950 14 H 2.183119 1.119240 2.175026 2.735200 3.252237 15 C 2.496079 2.931524 2.520911 2.832833 2.437714 16 C 2.931508 2.496075 1.535990 2.437719 2.832839 17 C 3.492002 2.950748 2.546813 3.813492 4.197083 18 O 3.516880 3.516901 3.523617 4.611688 4.611683 19 C 2.950777 3.492057 3.518836 4.197092 3.813495 20 H 3.476221 3.960585 3.295921 3.261181 2.731546 21 H 3.960580 3.476219 2.184754 2.731569 3.261213 22 O 3.584178 4.425387 4.659249 5.220661 4.617189 23 O 4.425293 3.584100 3.212048 4.617175 5.220640 6 7 8 9 10 6 C 0.000000 7 H 2.175026 0.000000 8 H 3.271016 2.929452 0.000000 9 H 3.696752 4.170444 2.532743 0.000000 10 H 3.446132 4.113401 4.230964 2.477402 0.000000 11 H 2.255437 3.294971 4.896374 4.337162 2.632442 12 H 1.118143 2.510761 4.185950 4.814334 4.337162 13 H 2.179361 1.807710 2.307135 4.185936 4.896374 14 H 3.266585 2.303249 1.807709 2.510768 3.294957 15 C 1.535991 3.470225 3.330861 3.501951 3.846239 16 C 2.520907 3.951080 2.742243 2.191896 3.273369 17 C 3.518810 4.590270 2.575295 2.863341 4.629046 18 O 3.523601 4.610974 3.081855 4.090663 5.572006 19 C 2.546819 3.975583 3.450655 4.382380 5.238923 20 H 2.184753 4.330196 4.423367 4.200934 4.128995 21 H 3.295935 4.918300 3.757368 2.505801 3.291266 22 O 3.212077 4.445469 4.345395 5.563284 6.285512 23 O 4.659207 5.471273 2.948046 3.112056 5.280157 11 12 13 14 15 11 H 0.000000 12 H 2.477402 0.000000 13 H 4.230969 2.532748 0.000000 14 H 4.113374 4.170431 2.929462 0.000000 15 C 3.273363 2.191897 2.742238 3.951088 0.000000 16 C 3.846247 3.501949 3.330825 3.470222 1.549382 17 C 5.238916 4.382353 3.450569 3.975563 2.413495 18 O 5.571999 4.090640 3.081806 4.611000 2.399478 19 C 4.629041 2.863337 2.575317 4.590322 1.510892 20 H 3.291241 2.505810 3.757373 4.918290 1.121177 21 H 4.129034 4.200952 4.423336 4.330196 2.217170 22 O 5.280158 3.112074 2.948142 5.471369 2.509433 23 O 6.285498 5.563243 4.345264 4.445400 3.625036 16 17 18 19 20 16 C 0.000000 17 C 1.510892 0.000000 18 O 2.399478 1.398612 0.000000 19 C 2.413495 2.286178 1.398612 0.000000 20 H 2.217170 3.167026 3.123587 2.152036 0.000000 21 H 1.121177 2.152038 3.123570 3.167004 2.361461 22 O 3.625036 3.403857 2.218669 1.219909 2.887110 23 O 2.509433 1.219909 2.218669 3.403858 4.331996 21 22 23 21 H 0.000000 22 O 4.331962 0.000000 23 O 2.887128 4.417007 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2961474 0.9012410 0.6733716 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.2295399956 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159902881799 A.U. after 11 cycles Convg = 0.9919D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.04D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.13D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.47D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.48D-06 Max=3.72D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.06D-07 Max=6.54D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.28D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.15D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.32D-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 0.000143217 0.000017105 -0.000063433 2 6 0.000143216 -0.000016796 -0.000063357 3 6 0.000006383 0.000022314 -0.000021490 4 6 0.000020502 -0.000015737 0.000061989 5 6 0.000020578 0.000015863 0.000061915 6 6 0.000006507 -0.000022241 -0.000021588 7 1 0.000046520 -0.000008721 -0.000020353 8 1 -0.000020813 0.000007304 -0.000010381 9 1 0.000002071 0.000003664 -0.000002239 10 1 0.000020596 0.000011805 0.000019999 11 1 0.000020646 -0.000011830 0.000020012 12 1 0.000002103 -0.000003657 -0.000002276 13 1 -0.000020922 -0.000007315 -0.000010437 14 1 0.000046377 0.000008679 -0.000020231 15 6 0.000042912 -0.000013042 -0.000066203 16 6 0.000042948 0.000012816 -0.000066086 17 6 0.000037277 0.000040069 0.000015293 18 8 -0.000355439 0.000000041 0.000161085 19 6 0.000037315 -0.000040263 0.000015343 20 1 0.000004825 0.000002075 -0.000003268 21 1 0.000004826 -0.000002093 -0.000003235 22 8 -0.000126083 -0.000019220 0.000009712 23 8 -0.000125561 0.000019183 0.000009230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355439 RMS 0.000062936 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= -0.0000036400 Current lowest Hessian eigenvalue = 0.0001903954 Pt 92 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104485 0.762601 1.408267 2 6 0 -1.104444 -0.762812 1.408212 3 6 0 -1.191519 -1.289492 -0.031133 4 6 0 -2.407957 -0.672110 -0.665290 5 6 0 -2.408011 0.671957 -0.665235 6 6 0 -1.191616 1.289383 -0.031037 7 1 0 -1.975864 1.151471 1.993104 8 1 0 -0.171253 -1.153700 1.890196 9 1 0 -1.218932 -2.407201 -0.045701 10 1 0 -3.196310 -1.316240 -1.063475 11 1 0 -3.196416 1.316059 -1.063368 12 1 0 -1.219115 2.407092 -0.045520 13 1 0 -0.171304 1.153503 1.890259 14 1 0 -1.975814 -1.151771 1.993003 15 6 0 0.023944 0.774671 -0.816642 16 6 0 0.024014 -0.774627 -0.816679 17 6 0 1.343029 -1.142928 -0.178224 18 8 0 2.075844 0.000092 0.156823 19 6 0 1.342943 1.143063 -0.178207 20 1 0 -0.000608 1.181679 -1.860788 21 1 0 -0.000471 -1.181586 -1.860846 22 8 0 1.879145 2.208813 0.076332 23 8 0 1.879300 -2.208642 0.076326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525413 0.000000 3 C 2.508093 1.535151 0.000000 4 C 2.838498 2.450875 1.504340 0.000000 5 C 2.450879 2.838491 2.393579 1.344067 0.000000 6 C 1.535151 2.508096 2.578875 2.393579 1.504340 7 H 1.119177 2.183106 3.266654 3.252570 2.735590 8 H 2.185266 1.120690 2.179653 3.430056 3.855689 9 H 3.489235 2.197951 1.118141 2.192764 3.358414 10 H 3.847964 3.285031 2.255135 1.093140 2.175532 11 H 3.285038 3.847956 3.445870 2.175534 1.093142 12 H 2.197950 3.489237 3.696714 3.358414 2.192764 13 H 1.120690 2.185265 3.271209 3.855686 3.430058 14 H 2.183106 1.119177 2.175135 2.735570 3.252539 15 C 2.494738 2.930373 2.520940 2.833765 2.438827 16 C 2.930352 2.494734 1.536128 2.438834 2.833776 17 C 3.484009 2.941325 2.543039 3.811666 4.195389 18 O 3.501717 3.501746 3.517672 4.607841 4.607835 19 C 2.941352 3.484076 3.516027 4.195397 3.811665 20 H 3.475757 3.960537 3.297361 3.265131 2.735827 21 H 3.960531 3.475754 2.185884 2.735857 3.265173 22 O 3.573182 4.416590 4.656035 5.218139 4.614278 23 O 4.416483 3.573104 3.207228 4.614272 5.218122 6 7 8 9 10 6 C 0.000000 7 H 2.175135 0.000000 8 H 3.271228 2.929339 0.000000 9 H 3.696714 4.170590 2.533100 0.000000 10 H 3.445867 4.113607 4.231024 2.477112 0.000000 11 H 2.255137 3.295278 4.896413 4.336906 2.632299 12 H 1.118141 2.511023 4.186197 4.814293 4.336904 13 H 2.179651 1.807489 2.307203 4.186177 4.896411 14 H 3.266641 2.303242 1.807489 2.511033 3.295257 15 C 1.536128 3.469277 3.329217 3.501914 3.847450 16 C 2.520938 3.950221 2.740255 2.191944 3.274865 17 C 3.515996 4.581919 2.563499 2.859999 4.628099 18 O 3.517650 4.594990 3.063537 4.085539 5.569333 19 C 2.543041 3.965998 3.441830 4.380084 5.238004 20 H 2.185883 4.330707 4.421876 4.202251 4.133741 21 H 3.297380 4.919173 3.755031 2.506298 3.296562 22 O 3.207250 4.433180 4.335980 5.560626 6.283742 23 O 4.655989 5.461381 2.933904 3.106986 5.278006 11 12 13 14 15 11 H 0.000000 12 H 2.477113 0.000000 13 H 4.231034 2.533107 0.000000 14 H 4.113570 4.170572 2.929352 0.000000 15 C 3.274858 2.191945 2.740247 3.950230 0.000000 16 C 3.847466 3.501912 3.329167 3.469274 1.549298 17 C 5.238002 4.380050 3.441718 3.965984 2.413451 18 O 5.569324 4.085504 3.063467 4.595028 2.399563 19 C 4.628090 2.859985 2.563515 4.581983 1.510983 20 H 3.296532 2.506311 3.755034 4.919159 1.120936 21 H 4.133796 4.202274 4.421833 4.330707 2.217633 22 O 5.277997 3.106989 2.934000 5.461490 2.509171 23 O 6.283734 5.560577 4.335822 4.433118 3.624899 16 17 18 19 20 16 C 0.000000 17 C 1.510984 0.000000 18 O 2.399564 1.398489 0.000000 19 C 2.413453 2.285991 1.398489 0.000000 20 H 2.217634 3.168624 3.127068 2.153531 0.000000 21 H 1.120936 2.153532 3.127049 3.168599 2.363264 22 O 3.624900 3.403879 2.218923 1.219889 2.888064 23 O 2.509172 1.219889 2.218922 3.403878 4.333675 21 22 23 21 H 0.000000 22 O 4.333638 0.000000 23 O 2.888082 4.417455 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962434 0.9036136 0.6746185 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4046008178 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159909066312 A.U. after 11 cycles Convg = 0.4711D-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 -0.000033829 0.000004192 0.000007527 2 6 -0.000033726 -0.000003918 0.000007622 3 6 -0.000012606 0.000005475 0.000016435 4 6 0.000011809 -0.000003049 -0.000006156 5 6 0.000010873 0.000003840 -0.000006748 6 6 -0.000012675 -0.000005405 0.000016236 7 1 0.000003641 -0.000002182 -0.000005983 8 1 -0.000012702 0.000001869 0.000002278 9 1 -0.000000697 0.000000862 0.000001397 10 1 0.000005827 0.000001943 -0.000000068 11 1 0.000006857 -0.000002803 0.000000434 12 1 -0.000000700 -0.000000883 0.000001363 13 1 -0.000012740 -0.000001836 0.000002266 14 1 0.000003635 0.000002189 -0.000005943 15 6 0.000009415 -0.000002998 0.000027438 16 6 0.000009398 0.000002933 0.000027466 17 6 0.000027953 0.000009667 0.000003454 18 8 -0.000030400 -0.000000028 -0.000035510 19 6 0.000027927 -0.000009752 0.000003578 20 1 0.000000508 -0.000000188 0.000002502 21 1 0.000000495 0.000000181 0.000002510 22 8 0.000015773 -0.000006716 -0.000030816 23 8 0.000015966 0.000006606 -0.000031284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035510 RMS 0.000013432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000047399 Magnitude of corrector gradient = 0.0000840398 Magnitude of analytic gradient = 0.0001115782 Magnitude of difference = 0.0000759756 Angle between gradients (degrees)= 42.8911 Pt 92 Step number 2 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100695 0.762608 1.406989 2 6 0 -1.100659 -0.762826 1.406932 3 6 0 -1.190720 -1.289481 -0.032302 4 6 0 -2.408222 -0.672104 -0.664063 5 6 0 -2.408275 0.671955 -0.664005 6 6 0 -1.190815 1.289372 -0.032202 7 1 0 -1.970820 1.151467 1.993635 8 1 0 -0.166550 -1.153727 1.887128 9 1 0 -1.218141 -2.407189 -0.046919 10 1 0 -3.197418 -1.316204 -1.060607 11 1 0 -3.197521 1.316028 -1.060492 12 1 0 -1.218318 2.407079 -0.046728 13 1 0 -0.166592 1.153516 1.887191 14 1 0 -1.970780 -1.151770 1.993527 15 6 0 0.024036 0.774650 -0.819037 16 6 0 0.024107 -0.774606 -0.819073 17 6 0 1.342011 -1.142879 -0.178191 18 8 0 2.073231 0.000094 0.160218 19 6 0 1.341925 1.143015 -0.178178 20 1 0 -0.000148 1.182129 -1.862878 21 1 0 -0.000005 -1.182037 -1.862936 22 8 0 1.877265 2.208913 0.077509 23 8 0 1.877420 -2.208739 0.077511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525433 0.000000 3 C 2.508133 1.535210 0.000000 4 C 2.838534 2.450912 1.504190 0.000000 5 C 2.450917 2.838526 2.393474 1.344058 0.000000 6 C 1.535211 2.508137 2.578854 2.393473 1.504190 7 H 1.119143 2.183097 3.266681 3.252705 2.735754 8 H 2.185292 1.120693 2.179808 3.430107 3.855739 9 H 3.489305 2.198048 1.118139 2.192643 3.358324 10 H 3.847952 3.285022 2.254986 1.093134 2.175504 11 H 3.285028 3.847940 3.445737 2.175503 1.093134 12 H 2.198047 3.489307 3.696691 3.358324 2.192643 13 H 1.120693 2.185291 3.271319 3.855735 3.430108 14 H 2.183098 1.119143 2.175187 2.735731 3.252668 15 C 2.494064 2.929796 2.520957 2.834253 2.439410 16 C 2.929771 2.494060 1.536200 2.439418 2.834266 17 C 3.480013 2.936612 2.541162 3.810768 4.194554 18 O 3.494234 3.494270 3.514747 4.605943 4.605935 19 C 2.936641 3.480089 3.514628 4.194561 3.810765 20 H 3.475519 3.960509 3.298080 3.267133 2.738001 21 H 3.960501 3.475516 2.186451 2.738035 3.267183 22 O 3.567571 4.412100 4.654391 5.216856 4.612801 23 O 4.411982 3.567490 3.204774 4.612798 5.216840 6 7 8 9 10 6 C 0.000000 7 H 2.175188 0.000000 8 H 3.271342 2.929275 0.000000 9 H 3.696691 4.170661 2.533288 0.000000 10 H 3.445736 4.113677 4.231040 2.476964 0.000000 11 H 2.254985 3.295386 4.896421 4.336775 2.632232 12 H 1.118139 2.511156 4.186329 4.814268 4.336775 13 H 2.179807 1.807366 2.307243 4.186306 4.896421 14 H 3.266665 2.303237 1.807366 2.511168 3.295362 15 C 1.536201 3.468799 3.328406 3.501895 3.848090 16 C 2.520954 3.949787 2.739271 2.191969 3.275651 17 C 3.514594 4.577739 2.557619 2.858337 4.627647 18 O 3.514721 4.587093 3.054527 4.083019 5.568015 19 C 2.541162 3.961202 3.437442 4.378940 5.237564 20 H 2.186450 4.330956 4.421137 4.202905 4.136163 21 H 3.298102 4.919602 3.753867 2.506545 3.299270 22 O 3.204795 4.426905 4.331195 5.559264 6.282847 23 O 4.654340 5.456323 2.926700 3.104410 5.276923 11 12 13 14 15 11 H 0.000000 12 H 2.476964 0.000000 13 H 4.231049 2.533296 0.000000 14 H 4.113630 4.170641 2.929291 0.000000 15 C 3.275641 2.191969 2.739260 3.949797 0.000000 16 C 3.848106 3.501893 3.328346 3.468796 1.549256 17 C 5.237560 4.378900 3.437312 3.961189 2.413433 18 O 5.568002 4.082977 3.054443 4.587138 2.399599 19 C 4.627633 2.858319 2.557632 4.577811 1.511034 20 H 3.299235 2.506560 3.753870 4.919587 1.120816 21 H 4.136224 4.202933 4.421087 4.330955 2.217865 22 O 5.276907 3.104407 2.926801 5.456443 2.509056 23 O 6.282838 5.559209 4.331014 4.426844 3.624836 16 17 18 19 20 16 C 0.000000 17 C 1.511035 0.000000 18 O 2.399601 1.398424 0.000000 19 C 2.413434 2.285894 1.398424 0.000000 20 H 2.217866 3.169420 3.128742 2.154276 0.000000 21 H 1.120816 2.154276 3.128721 3.169393 2.364165 22 O 3.624837 3.403878 2.219037 1.219878 2.888610 23 O 2.509058 1.219878 2.219036 3.403877 4.334553 21 22 23 21 H 0.000000 22 O 4.334513 0.000000 23 O 2.888629 4.417651 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963040 0.9048042 0.6752438 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4926695176 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159905116723 A.U. after 10 cycles Convg = 0.9153D-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 -0.000123506 -0.000002981 0.000044867 2 6 -0.000123335 0.000003253 0.000044975 3 6 -0.000019562 -0.000003988 0.000036233 4 6 0.000007848 0.000002211 -0.000042215 5 6 0.000008059 -0.000002552 -0.000042239 6 6 -0.000019632 0.000004031 0.000036025 7 1 -0.000019507 0.000001398 0.000001831 8 1 -0.000007888 -0.000001162 0.000009444 9 1 -0.000001926 -0.000000627 0.000003380 10 1 -0.000000068 -0.000001846 -0.000009969 11 1 -0.000000332 0.000002041 -0.000010127 12 1 -0.000001943 0.000000636 0.000003348 13 1 -0.000007901 0.000001217 0.000009452 14 1 -0.000019452 -0.000001372 0.000001840 15 6 -0.000008376 0.000002413 0.000073967 16 6 -0.000008414 -0.000002415 0.000073974 17 6 0.000020105 -0.000007250 -0.000003322 18 8 0.000135267 -0.000000078 -0.000127123 19 6 0.000020057 0.000007215 -0.000003166 20 1 -0.000001853 -0.000001365 0.000005402 21 1 -0.000001873 0.000001362 0.000005400 22 8 0.000087073 0.000001979 -0.000055750 23 8 0.000087160 -0.000002119 -0.000056228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135267 RMS 0.000040102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035062 Magnitude of corrector gradient = 0.0003299764 Magnitude of analytic gradient = 0.0003331109 Magnitude of difference = 0.0000476727 Angle between gradients (degrees)= 8.2279 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000036099 Current lowest Hessian eigenvalue = 0.0000036267 Pt 92 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06629 NET REACTION COORDINATE UP TO THIS POINT = 6.01566 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000950 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10949 -6.01566 2 -0.10948 -5.94937 3 -0.10945 -5.81682 4 -0.10932 -5.55189 5 -0.10911 -5.28913 6 -0.10875 -5.02739 7 -0.10812 -4.76548 8 -0.10699 -4.50555 9 -0.10481 -4.24379 10 -0.10101 -3.97944 11 -0.09550 -3.71435 12 -0.08857 -3.44909 13 -0.08060 -3.18379 14 -0.07196 -2.91846 15 -0.06298 -2.65313 16 -0.05395 -2.38780 17 -0.04506 -2.12248 18 -0.03650 -1.85716 19 -0.02840 -1.59185 20 -0.02088 -1.32655 21 -0.01410 -1.06125 22 -0.00829 -0.79596 23 -0.00377 -0.53066 24 -0.00093 -0.26538 25 0.00000 0.00000 26 -0.00079 0.26533 27 -0.00277 0.53056 28 -0.00537 0.79579 29 -0.00817 1.06102 30 -0.01094 1.32625 31 -0.01356 1.59150 32 -0.01599 1.85677 33 -0.01820 2.12207 34 -0.02021 2.38738 35 -0.02203 2.65270 36 -0.02368 2.91802 37 -0.02518 3.18334 38 -0.02654 3.44866 39 -0.02778 3.71398 40 -0.02892 3.97930 41 -0.02997 4.24462 42 -0.03093 4.50995 43 -0.03182 4.77527 44 -0.03265 5.04060 45 -0.03341 5.30592 46 -0.03412 5.57125 47 -0.03479 5.83658 48 -0.03540 6.10190 49 -0.03598 6.36722 50 -0.03652 6.63255 51 -0.03702 6.89787 52 -0.03750 7.16319 53 -0.03794 7.42851 54 -0.03836 7.69383 55 -0.03877 7.95915 56 -0.03915 8.22448 57 -0.03951 8.48980 58 -0.03986 8.75513 59 -0.04019 9.02046 60 -0.04050 9.28580 61 -0.04080 9.55113 62 -0.04109 9.81647 63 -0.04136 10.08180 64 -0.04162 10.34714 65 -0.04186 10.61248 66 -0.04210 10.87782 67 -0.04232 11.14316 68 -0.04252 11.40850 69 -0.04272 11.67384 70 -0.04290 11.93918 71 -0.04307 12.20453 72 -0.04323 12.46987 73 -0.04338 12.73521 74 -0.04352 13.00055 75 -0.04365 13.26589 76 -0.04377 13.53123 77 -0.04388 13.79657 78 -0.04399 14.06191 79 -0.04409 14.32725 80 -0.04418 14.59259 81 -0.04426 14.85794 82 -0.04434 15.12328 83 -0.04442 15.38863 84 -0.04449 15.65397 85 -0.04456 15.91932 86 -0.04462 16.18467 87 -0.04468 16.45001 88 -0.04473 16.71536 89 -0.04478 16.98070 90 -0.04483 17.24605 91 -0.04487 17.51139 92 -0.04491 17.77674 93 -0.04495 18.04208 -------------------------------------------------------------------------- Total number of points: 92 Total number of gradient calculations: 96 Total number of Hessian calculations: 93 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100695 0.762608 1.406989 2 6 0 -1.100659 -0.762826 1.406932 3 6 0 -1.190720 -1.289481 -0.032302 4 6 0 -2.408222 -0.672104 -0.664063 5 6 0 -2.408275 0.671955 -0.664005 6 6 0 -1.190815 1.289372 -0.032202 7 1 0 -1.970820 1.151467 1.993635 8 1 0 -0.166550 -1.153727 1.887128 9 1 0 -1.218141 -2.407189 -0.046919 10 1 0 -3.197418 -1.316204 -1.060607 11 1 0 -3.197521 1.316028 -1.060492 12 1 0 -1.218318 2.407079 -0.046728 13 1 0 -0.166592 1.153516 1.887191 14 1 0 -1.970780 -1.151770 1.993527 15 6 0 0.024036 0.774650 -0.819037 16 6 0 0.024107 -0.774606 -0.819073 17 6 0 1.342011 -1.142879 -0.178191 18 8 0 2.073231 0.000094 0.160218 19 6 0 1.341925 1.143015 -0.178178 20 1 0 -0.000148 1.182129 -1.862878 21 1 0 -0.000005 -1.182037 -1.862936 22 8 0 1.877265 2.208913 0.077509 23 8 0 1.877420 -2.208739 0.077511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525433 0.000000 3 C 2.508133 1.535210 0.000000 4 C 2.838534 2.450912 1.504190 0.000000 5 C 2.450917 2.838526 2.393474 1.344058 0.000000 6 C 1.535211 2.508137 2.578854 2.393473 1.504190 7 H 1.119143 2.183097 3.266681 3.252705 2.735754 8 H 2.185292 1.120693 2.179808 3.430107 3.855739 9 H 3.489305 2.198048 1.118139 2.192643 3.358324 10 H 3.847952 3.285022 2.254986 1.093134 2.175504 11 H 3.285028 3.847940 3.445737 2.175503 1.093134 12 H 2.198047 3.489307 3.696691 3.358324 2.192643 13 H 1.120693 2.185291 3.271319 3.855735 3.430108 14 H 2.183098 1.119143 2.175187 2.735731 3.252668 15 C 2.494064 2.929796 2.520957 2.834253 2.439410 16 C 2.929771 2.494060 1.536200 2.439418 2.834266 17 C 3.480013 2.936612 2.541162 3.810768 4.194554 18 O 3.494234 3.494270 3.514747 4.605943 4.605935 19 C 2.936641 3.480089 3.514628 4.194561 3.810765 20 H 3.475519 3.960509 3.298080 3.267133 2.738001 21 H 3.960501 3.475516 2.186451 2.738035 3.267183 22 O 3.567571 4.412100 4.654391 5.216856 4.612801 23 O 4.411982 3.567490 3.204774 4.612798 5.216840 6 7 8 9 10 6 C 0.000000 7 H 2.175188 0.000000 8 H 3.271342 2.929275 0.000000 9 H 3.696691 4.170661 2.533288 0.000000 10 H 3.445736 4.113677 4.231040 2.476964 0.000000 11 H 2.254985 3.295386 4.896421 4.336775 2.632232 12 H 1.118139 2.511156 4.186329 4.814268 4.336775 13 H 2.179807 1.807366 2.307243 4.186306 4.896421 14 H 3.266665 2.303237 1.807366 2.511168 3.295362 15 C 1.536201 3.468799 3.328406 3.501895 3.848090 16 C 2.520954 3.949787 2.739271 2.191969 3.275651 17 C 3.514594 4.577739 2.557619 2.858337 4.627647 18 O 3.514721 4.587093 3.054527 4.083019 5.568015 19 C 2.541162 3.961202 3.437442 4.378940 5.237564 20 H 2.186450 4.330956 4.421137 4.202905 4.136163 21 H 3.298102 4.919602 3.753867 2.506545 3.299270 22 O 3.204795 4.426905 4.331195 5.559264 6.282847 23 O 4.654340 5.456323 2.926700 3.104410 5.276923 11 12 13 14 15 11 H 0.000000 12 H 2.476964 0.000000 13 H 4.231049 2.533296 0.000000 14 H 4.113630 4.170641 2.929291 0.000000 15 C 3.275641 2.191969 2.739260 3.949797 0.000000 16 C 3.848106 3.501893 3.328346 3.468796 1.549256 17 C 5.237560 4.378900 3.437312 3.961189 2.413433 18 O 5.568002 4.082977 3.054443 4.587138 2.399599 19 C 4.627633 2.858319 2.557632 4.577811 1.511034 20 H 3.299235 2.506560 3.753870 4.919587 1.120816 21 H 4.136224 4.202933 4.421087 4.330955 2.217865 22 O 5.276907 3.104407 2.926801 5.456443 2.509056 23 O 6.282838 5.559209 4.331014 4.426844 3.624836 16 17 18 19 20 16 C 0.000000 17 C 1.511035 0.000000 18 O 2.399601 1.398424 0.000000 19 C 2.413434 2.285894 1.398424 0.000000 20 H 2.217866 3.169420 3.128742 2.154276 0.000000 21 H 1.120816 2.154276 3.128721 3.169393 2.364165 22 O 3.624837 3.403878 2.219037 1.219878 2.888610 23 O 2.509058 1.219878 2.219036 3.403877 4.334553 21 22 23 21 H 0.000000 22 O 4.334513 0.000000 23 O 2.888629 4.417651 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963040 0.9048042 0.6752438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59365 -1.48274 -1.45392 -1.37374 -1.21541 Alpha occ. eigenvalues -- -1.21102 -1.17970 -0.97490 -0.90147 -0.87239 Alpha occ. eigenvalues -- -0.84124 -0.79492 -0.69160 -0.68115 -0.66654 Alpha occ. eigenvalues -- -0.66021 -0.63042 -0.59961 -0.58571 -0.56740 Alpha occ. eigenvalues -- -0.55267 -0.54987 -0.53140 -0.51674 -0.51229 Alpha occ. eigenvalues -- -0.50699 -0.48896 -0.46006 -0.44737 -0.44297 Alpha occ. eigenvalues -- -0.43111 -0.42945 -0.41801 -0.38785 Alpha virt. eigenvalues -- 0.00600 0.02002 0.03491 0.05509 0.07890 Alpha virt. eigenvalues -- 0.08990 0.09104 0.10259 0.11281 0.12026 Alpha virt. eigenvalues -- 0.12502 0.12502 0.12753 0.13206 0.13349 Alpha virt. eigenvalues -- 0.13560 0.14484 0.14960 0.15744 0.16068 Alpha virt. eigenvalues -- 0.16076 0.16579 0.16664 0.17936 0.18794 Alpha virt. eigenvalues -- 0.19317 0.21987 0.22407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164671 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164672 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067147 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163451 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163451 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067147 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 0.901323 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902664 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877446 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854451 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854451 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877446 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 0.902666 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.901323 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136831 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.136829 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694814 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.249308 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 3.694814 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857531 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857531 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.255016 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.255017 Mulliken atomic charges: 1 1 C -0.164671 2 C -0.164672 3 C -0.067147 4 C -0.163451 5 C -0.163451 6 C -0.067147 7 H 0.098677 8 H 0.097336 9 H 0.122554 10 H 0.145549 11 H 0.145549 12 H 0.122554 13 H 0.097334 14 H 0.098677 15 C -0.136831 16 C -0.136829 17 C 0.305186 18 O -0.249308 19 C 0.305186 20 H 0.142469 21 H 0.142469 22 O -0.255016 23 O -0.255017 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031340 2 C 0.031341 3 C 0.055407 4 C -0.017902 5 C -0.017902 6 C 0.055407 15 C 0.005639 16 C 0.005639 17 C 0.305186 18 O -0.249308 19 C 0.305186 22 O -0.255016 23 O -0.255017 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.164671 2 C -0.164672 3 C -0.067147 4 C -0.163451 5 C -0.163451 6 C -0.067147 7 H 0.098677 8 H 0.097336 9 H 0.122554 10 H 0.145549 11 H 0.145549 12 H 0.122554 13 H 0.097334 14 H 0.098677 15 C -0.136831 16 C -0.136829 17 C 0.305186 18 O -0.249308 19 C 0.305186 20 H 0.142469 21 H 0.142469 22 O -0.255016 23 O -0.255017 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031340 2 C 0.031341 3 C 0.055407 4 C -0.017902 5 C -0.017902 6 C 0.055407 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 0.005639 16 C 0.005639 17 C 0.305186 18 O -0.249308 19 C 0.305186 20 H 0.000000 21 H 0.000000 22 O -0.255016 23 O -0.255017 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9684 Y= -0.0002 Z= -1.6981 Tot= 5.2506 N-N= 4.754926695176D+02 E-N=-8.525931984985D+02 KE=-4.740498363258D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.127 -0.002 94.388 9.039 0.001 39.484 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123506 -0.000002981 0.000044867 2 6 -0.000123335 0.000003253 0.000044975 3 6 -0.000019562 -0.000003988 0.000036233 4 6 0.000007848 0.000002211 -0.000042215 5 6 0.000008059 -0.000002552 -0.000042239 6 6 -0.000019632 0.000004031 0.000036025 7 1 -0.000019507 0.000001398 0.000001831 8 1 -0.000007888 -0.000001162 0.000009444 9 1 -0.000001926 -0.000000627 0.000003380 10 1 -0.000000068 -0.000001846 -0.000009969 11 1 -0.000000332 0.000002041 -0.000010127 12 1 -0.000001943 0.000000636 0.000003348 13 1 -0.000007901 0.000001217 0.000009452 14 1 -0.000019452 -0.000001372 0.000001840 15 6 -0.000008376 0.000002413 0.000073967 16 6 -0.000008414 -0.000002415 0.000073974 17 6 0.000020105 -0.000007250 -0.000003322 18 8 0.000135267 -0.000000078 -0.000127123 19 6 0.000020057 0.000007215 -0.000003166 20 1 -0.000001853 -0.000001365 0.000005402 21 1 -0.000001873 0.000001362 0.000005400 22 8 0.000087073 0.000001979 -0.000055750 23 8 0.000087160 -0.000002119 -0.000056228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135267 RMS 0.000040102 This type of calculation cannot be archived. Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 6 minutes 29.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 19:25:54 2012.