Entering Link 1 = C:\G09W\l1.exe PID= 3344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 13-Dec-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\sp4109\Desktop\Computational Labs\Module 3\Diels Alder \trol\endoTS_AM1_IRCbothways_sp4109.chk --------------------------------------------------- # irc=(maxpoints=50,calcall) ram1 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=50,44=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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.46658 1.13981 -0.24351 C 0.27711 0.70414 -1.02659 C 0.27733 -0.70439 -1.02645 C 1.46702 -1.13952 -0.24342 H -0.14283 1.34876 -1.80283 H -0.1425 -1.34931 -1.80252 O 1.94872 2.21986 0.05795 O 1.9496 -2.21938 0.05807 O 2.15479 0.0003 0.21819 C -1.30358 1.35714 0.29665 C -2.40245 0.76105 -0.51499 C -2.4019 -0.76191 -0.51497 C -1.30293 -1.35734 0.29706 C -0.84495 -0.69848 1.43581 C -0.84518 0.69881 1.43556 H -1.15399 2.4442 0.19109 H -3.3768 1.12917 -0.08691 H -3.37604 -1.13054 -0.0868 H -1.15299 -2.44439 0.19197 H -0.34704 -1.25402 2.24504 H -0.34733 1.25481 2.24451 H -2.35326 -1.14476 -1.56896 H -2.35433 1.1439 -1.56905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes 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 1.466582 1.139806 -0.243512 2 6 0 0.277105 0.704135 -1.026586 3 6 0 0.277334 -0.704389 -1.026454 4 6 0 1.467016 -1.139522 -0.243418 5 1 0 -0.142829 1.348764 -1.802831 6 1 0 -0.142504 -1.349311 -1.802515 7 8 0 1.948720 2.219865 0.057949 8 8 0 1.949596 -2.219376 0.058065 9 8 0 2.154793 0.000296 0.218189 10 6 0 -1.303584 1.357144 0.296646 11 6 0 -2.402448 0.761055 -0.514991 12 6 0 -2.401899 -0.761906 -0.514971 13 6 0 -1.302934 -1.357341 0.297058 14 6 0 -0.844949 -0.698477 1.435808 15 6 0 -0.845183 0.698811 1.435556 16 1 0 -1.153990 2.444198 0.191092 17 1 0 -3.376804 1.129166 -0.086913 18 1 0 -3.376039 -1.130537 -0.086796 19 1 0 -1.152994 -2.444387 0.191974 20 1 0 -0.347036 -1.254016 2.245044 21 1 0 -0.347325 1.254807 2.244514 22 1 0 -2.353264 -1.144760 -1.568965 23 1 0 -2.354326 1.143902 -1.569047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489251 0.000000 3 C 2.329885 1.408524 0.000000 4 C 2.279328 2.329874 1.489237 0.000000 5 H 2.250632 1.092907 2.234891 3.348871 0.000000 6 H 3.348933 2.234900 1.092913 2.250633 2.698075 7 O 1.220600 2.503587 3.538463 3.407102 2.931876 8 O 3.407103 3.538447 2.503562 1.220598 4.535725 9 O 1.409001 2.360204 2.360205 1.409008 3.343943 10 C 2.830694 2.162393 2.915444 3.768453 2.399005 11 C 3.896992 2.728549 3.096830 4.319572 2.666423 12 C 4.319183 3.096464 2.728225 3.896773 3.349165 13 C 3.768047 2.915174 2.162239 2.830580 3.616404 14 C 3.397436 3.047903 2.705972 2.891281 3.895247 15 C 2.891022 2.705865 3.048034 3.397748 3.376817 16 H 2.959344 2.560975 3.666702 4.461112 2.489608 17 H 4.845929 3.796669 4.194924 5.351078 3.667587 18 H 5.350700 4.194602 3.796273 4.845595 4.421012 19 H 4.460746 3.666505 2.560858 2.959170 4.403143 20 H 3.900321 3.863609 3.375593 3.081614 4.816789 21 H 3.081194 3.375389 3.863662 3.900571 4.053597 22 H 4.644059 3.260587 2.721817 4.043716 3.340415 23 H 4.044304 2.722515 3.261323 4.644779 2.233235 6 7 8 9 10 6 H 0.000000 7 O 4.535809 0.000000 8 O 2.931834 4.439240 0.000000 9 O 3.343988 2.234866 2.234880 0.000000 10 C 3.616557 3.373240 4.840619 3.715853 0.000000 11 C 3.349435 4.624830 5.305813 4.678114 1.490496 12 C 2.666024 5.305383 4.624727 4.677811 2.520990 13 C 2.398931 4.840127 3.373303 3.715545 2.714486 14 C 3.376944 4.268466 3.467101 3.311998 2.394497 15 C 3.895340 3.466599 4.268968 3.312063 1.393073 16 H 4.403213 3.113658 5.603469 4.113567 1.102364 17 H 4.421181 5.437998 6.293194 5.653848 2.120691 18 H 3.667056 6.292790 5.437733 5.653485 3.260468 19 H 2.489632 5.603020 3.113619 4.113224 3.805952 20 H 4.053844 4.703375 3.315014 3.455516 3.395497 21 H 4.816828 3.314247 4.703865 3.455486 2.172348 22 H 2.232453 5.698650 4.724048 4.982735 3.292697 23 H 3.341074 4.724513 5.699375 4.983392 2.151823 11 12 13 14 15 11 C 0.000000 12 C 1.522961 0.000000 13 C 2.521102 1.490523 0.000000 14 C 2.891652 2.496729 1.393056 0.000000 15 C 2.496714 2.891646 2.394468 1.397288 0.000000 16 H 2.211373 3.512108 3.805932 3.394294 2.165740 17 H 1.126111 2.170213 3.260535 3.474082 2.985334 18 H 2.170103 1.126131 2.120507 2.985199 3.474090 19 H 3.512234 2.211397 1.102357 2.165691 3.394251 20 H 3.987859 3.475963 2.172342 1.100638 2.171855 21 H 3.475944 3.987877 3.395452 2.171855 1.100639 22 H 2.178396 1.122428 2.151842 3.391584 3.834085 23 H 1.122463 2.178405 3.293022 3.834284 3.391646 16 17 18 19 20 16 H 0.000000 17 H 2.597595 0.000000 18 H 4.218229 2.259703 0.000000 19 H 4.888585 4.218221 2.597276 0.000000 20 H 4.306586 4.505227 3.824602 2.506322 0.000000 21 H 2.506373 3.824798 4.505328 4.306513 2.508823 22 H 4.173329 2.900836 1.800859 2.496113 4.310864 23 H 2.495930 1.800667 2.900696 4.173753 4.932192 21 22 23 21 H 0.000000 22 H 4.931970 0.000000 23 H 4.310871 2.288662 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2578951 0.8582379 0.6509887 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6323690731 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=895364. SCF Done: E(RAM1) = -0.515046352409E-01 A.U. after 16 cycles Convg = 0.8842D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.88D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.37D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.90D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.30D-09 Max=6.54D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55274 -1.45883 -1.44111 -1.36643 -1.22983 Alpha occ. eigenvalues -- -1.19319 -1.18305 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83217 -0.81048 -0.68079 -0.66069 -0.64853 Alpha occ. eigenvalues -- -0.64365 -0.62921 -0.60025 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52508 Alpha occ. eigenvalues -- -0.48000 -0.47292 -0.45832 -0.45296 -0.44568 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36841 -0.34506 Alpha virt. eigenvalues -- -0.03568 -0.02016 0.02870 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09389 0.10660 0.11413 0.11628 Alpha virt. eigenvalues -- 0.11752 0.12817 0.13413 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15204 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17501 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678875 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206897 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206874 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678874 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826715 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826714 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.265289 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265283 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258685 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083378 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140055 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140042 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083411 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.150402 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150387 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861282 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900593 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900609 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861281 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847265 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847260 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909903 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909924 Mulliken atomic charges: 1 1 C 0.321125 2 C -0.206897 3 C -0.206874 4 C 0.321126 5 H 0.173285 6 H 0.173286 7 O -0.265289 8 O -0.265283 9 O -0.258685 10 C -0.083378 11 C -0.140055 12 C -0.140042 13 C -0.083411 14 C -0.150402 15 C -0.150387 16 H 0.138718 17 H 0.099407 18 H 0.099391 19 H 0.138719 20 H 0.152735 21 H 0.152740 22 H 0.090097 23 H 0.090076 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321125 2 C -0.033612 3 C -0.033588 4 C 0.321126 7 O -0.265289 8 O -0.265283 9 O -0.258685 10 C 0.055340 11 C 0.049428 12 C 0.049446 13 C 0.055308 14 C 0.002333 15 C 0.002353 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.114919 2 C -0.150820 3 C -0.150845 4 C 1.114966 5 H 0.116839 6 H 0.116858 7 O -0.710972 8 O -0.711007 9 O -0.809692 10 C -0.066100 11 C -0.042019 12 C -0.041987 13 C -0.066227 14 C -0.189137 15 C -0.189210 16 H 0.098148 17 H 0.050549 18 H 0.050520 19 H 0.098162 20 H 0.147442 21 H 0.147447 22 H 0.036084 23 H 0.036081 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.114919 2 C -0.033981 3 C -0.033987 4 C 1.114966 5 H 0.000000 6 H 0.000000 7 O -0.710972 8 O -0.711007 9 O -0.809692 10 C 0.032048 11 C 0.044611 12 C 0.044617 13 C 0.031935 14 C -0.041695 15 C -0.041764 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8579 Y= -0.0009 Z= -1.9283 Tot= 6.1671 N-N= 4.686323690731D+02 E-N=-8.394685062325D+02 KE=-4.711707528674D+01 Exact polarizability: 98.591 -0.012 121.596 -0.829 -0.002 82.616 Approx polarizability: 66.327 -0.015 116.028 -0.793 -0.002 72.219 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030644 -0.000003214 0.000003175 2 6 -0.000001651 -0.000030568 0.000018305 3 6 -0.000004448 0.000043787 0.000019980 4 6 0.000036279 0.000003041 0.000012380 5 1 0.000008283 -0.000001924 -0.000018264 6 1 0.000017828 0.000003692 -0.000021055 7 8 -0.000028309 -0.000062791 -0.000027912 8 8 -0.000025749 0.000062455 -0.000025072 9 8 -0.000038182 -0.000005488 -0.000020334 10 6 -0.000018340 0.000003021 0.000070789 11 6 0.000013774 -0.000005834 -0.000078225 12 6 -0.000020922 0.000000910 -0.000010403 13 6 -0.000029764 -0.000000652 0.000043965 14 6 0.000008077 0.000048076 0.000006632 15 6 -0.000001399 -0.000032717 -0.000006677 16 1 0.000018133 0.000001800 0.000003300 17 1 0.000006790 -0.000029751 0.000035013 18 1 0.000000753 0.000022961 0.000002802 19 1 0.000016052 -0.000007491 -0.000002785 20 1 -0.000008932 0.000003375 -0.000000328 21 1 -0.000011235 -0.000003336 0.000000366 22 1 0.000008837 0.000002705 -0.000006436 23 1 0.000023481 -0.000012059 0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078225 RMS 0.000024922 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 0.2588 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 1.383378 1.139802 -0.255181 2 6 0 0.183010 0.710525 -1.025739 3 6 0 0.183239 -0.710804 -1.025600 4 6 0 1.383812 -1.139543 -0.255088 5 1 0 -0.209898 1.342540 -1.827936 6 1 0 -0.209585 -1.343111 -1.827616 7 8 0 1.866992 2.219606 0.046405 8 8 0 1.867867 -2.219141 0.046521 9 8 0 2.071969 0.000284 0.205384 10 6 0 -1.373012 1.353184 0.271952 11 6 0 -2.485031 0.761106 -0.526409 12 6 0 -2.484484 -0.761982 -0.526389 13 6 0 -1.372361 -1.353405 0.272361 14 6 0 -0.925854 -0.693729 1.427501 15 6 0 -0.926088 0.694040 1.427254 16 1 0 -1.232772 2.442921 0.178241 17 1 0 -3.456420 1.130455 -0.093979 18 1 0 -3.455657 -1.131846 -0.093863 19 1 0 -1.231781 -2.443134 0.179125 20 1 0 -0.440427 -1.256737 2.239136 21 1 0 -0.440724 1.257501 2.238614 22 1 0 -2.439492 -1.144132 -1.581027 23 1 0 -2.440552 1.143248 -1.581108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489604 0.000000 3 C 2.336369 1.421329 0.000000 4 C 2.279345 2.336360 1.489591 0.000000 5 H 2.247929 1.094230 2.239313 3.342828 0.000000 6 H 3.342894 2.239321 1.094236 2.247933 2.685652 7 O 1.220989 2.502522 3.545635 3.407087 2.931871 8 O 3.407089 3.545621 2.502498 1.220988 4.529489 9 O 1.408822 2.363953 2.363952 1.408829 3.338107 10 C 2.814442 2.125610 2.892336 3.753869 2.400517 11 C 3.896352 2.714835 3.087940 4.319031 2.684822 12 C 4.318644 3.087580 2.714512 3.896135 3.361069 13 C 3.753462 2.892067 2.125448 2.814325 3.609805 14 C 3.394967 3.036428 2.692226 2.892129 3.906003 15 C 2.891872 2.692126 3.036558 3.395281 3.395548 16 H 2.954693 2.540709 3.660642 4.457391 2.506363 17 H 4.842491 3.780208 4.183930 5.348523 3.686665 18 H 5.348146 4.183613 3.779811 4.842160 4.434473 19 H 4.457028 3.660450 2.540592 2.954525 4.404982 20 H 3.910407 3.862409 3.368308 3.092367 4.832232 21 H 3.091960 3.368119 3.862466 3.910665 4.073983 22 H 4.646349 3.259696 2.715693 4.046701 3.348969 23 H 4.047286 2.716387 3.260426 4.647066 2.253100 6 7 8 9 10 6 H 0.000000 7 O 4.529579 0.000000 8 O 2.931830 4.438748 0.000000 9 O 3.338157 2.234431 2.234445 0.000000 10 C 3.609952 3.361426 4.828626 3.701711 0.000000 11 C 3.361327 4.625520 5.306397 4.677672 1.491483 12 C 2.684411 5.305969 4.625419 4.677372 2.519255 13 C 2.400429 4.828134 3.361485 3.701401 2.706589 14 C 3.395663 4.265552 3.469707 3.310916 2.392717 15 C 3.906090 3.469206 4.266056 3.310983 1.403187 16 H 4.405044 3.110593 5.600548 4.109565 1.102713 17 H 4.434632 5.435502 6.291866 5.650663 2.126994 18 H 3.686124 6.291462 5.435239 5.650302 3.262913 19 H 2.506380 5.600103 3.110559 4.109227 3.800078 20 H 4.074214 4.713514 3.325959 3.468197 3.398708 21 H 4.832270 3.325204 4.714012 3.468177 2.178548 22 H 2.252306 5.701673 4.728415 4.985402 3.287476 23 H 3.349621 4.728877 5.702395 4.986057 2.148848 11 12 13 14 15 11 C 0.000000 12 C 1.523089 0.000000 13 C 2.519370 1.491510 0.000000 14 C 2.892290 2.500335 1.403171 0.000000 15 C 2.500320 2.892286 2.392691 1.387769 0.000000 16 H 2.212054 3.512078 3.800058 3.390195 2.170869 17 H 1.125616 2.170934 3.262985 3.470780 2.984492 18 H 2.170825 1.125635 2.126813 2.984359 3.470789 19 H 3.512202 2.212077 1.102707 2.170818 3.390152 20 H 3.987522 3.474346 2.178542 1.100622 2.168075 21 H 3.474327 3.987544 3.398666 2.168076 1.100623 22 H 2.178125 1.122642 2.148864 3.397824 3.836538 23 H 1.122676 2.178134 3.287805 3.836734 3.397887 16 17 18 19 20 16 H 0.000000 17 H 2.596398 0.000000 18 H 4.218319 2.262301 0.000000 19 H 4.886055 4.218310 2.596078 0.000000 20 H 4.308430 4.498703 3.814458 2.505478 0.000000 21 H 2.505533 3.814650 4.498805 4.308360 2.514239 22 H 4.173506 2.901586 1.801222 2.498821 4.313072 23 H 2.498638 1.801029 2.901446 4.173929 4.935047 21 22 23 21 H 0.000000 22 H 4.934833 0.000000 23 H 4.313078 2.287380 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2599794 0.8603582 0.6520866 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8318376045 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523829866522E-01 A.U. after 14 cycles Convg = 0.4140D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.04D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.30D-03 Max=7.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=3.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.49D-04 Max=5.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.08D-05 Max=5.54D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.97D-06 Max=1.09D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.86D-06 Max=1.84D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.68D-07 Max=2.84D-06 LinEq1: Iter= 9 NonCon= 15 RMS=6.87D-08 Max=8.35D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.11D-08 Max=9.75D-08 LinEq1: Iter= 11 NonCon= 0 RMS=1.40D-09 Max=6.97D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000465359 0.000065678 -0.000087854 2 6 -0.007535334 0.004685939 0.006903405 3 6 -0.007537814 -0.004673283 0.006909411 4 6 -0.000459486 -0.000065693 -0.000078708 5 1 0.000918480 -0.000589410 -0.000390571 6 1 0.000927260 0.000591184 -0.000393364 7 8 0.000130908 -0.000329580 -0.000174937 8 8 0.000133231 0.000329492 -0.000172348 9 8 -0.000653373 -0.000005599 -0.001101801 10 6 0.007488861 -0.002179259 -0.008216859 11 6 -0.000391475 0.000062156 -0.000012024 12 6 -0.000427384 -0.000067414 0.000055685 13 6 0.007478205 0.002181558 -0.008245774 14 6 0.000801779 0.002733902 0.002116663 15 6 0.000792716 -0.002717817 0.002105763 16 1 0.000100010 -0.000094098 -0.000009610 17 1 0.000128252 0.000022901 0.000218378 18 1 0.000122122 -0.000029508 0.000186169 19 1 0.000097649 0.000088478 -0.000015610 20 1 -0.000647716 -0.000099806 0.000220171 21 1 -0.000650435 0.000099627 0.000221203 22 1 -0.000182946 0.000038419 -0.000022340 23 1 -0.000168152 -0.000047867 -0.000015049 ------------------------------------------------------------------- Cartesian Forces: Max 0.008245774 RMS 0.002801402 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 0.25882 # 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 1.382481 1.139767 -0.255453 2 6 0 0.170837 0.717556 -1.013872 3 6 0 0.171065 -0.717817 -1.013722 4 6 0 1.382919 -1.139505 -0.255346 5 1 0 -0.194444 1.335411 -1.840927 6 1 0 -0.194042 -1.335954 -1.840655 7 8 0 1.867224 2.219316 0.046236 8 8 0 1.868101 -2.218851 0.046356 9 8 0 2.071197 0.000281 0.204058 10 6 0 -1.360582 1.349469 0.258506 11 6 0 -2.485656 0.761170 -0.526380 12 6 0 -2.485169 -0.762067 -0.526317 13 6 0 -1.359950 -1.349687 0.258893 14 6 0 -0.924636 -0.689141 1.430775 15 6 0 -0.924878 0.689462 1.430536 16 1 0 -1.231047 2.441955 0.177947 17 1 0 -3.454247 1.131421 -0.089980 18 1 0 -3.453634 -1.132869 -0.090107 19 1 0 -1.230080 -2.442167 0.178767 20 1 0 -0.452526 -1.259599 2.244726 21 1 0 -0.452876 1.260365 2.244241 22 1 0 -2.443235 -1.143407 -1.581602 23 1 0 -2.444190 1.142457 -1.581703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490484 0.000000 3 C 2.343741 1.435373 0.000000 4 C 2.279272 2.343753 1.490485 0.000000 5 H 2.244704 1.095078 2.243571 3.335768 0.000000 6 H 3.335789 2.243571 1.095086 2.244683 2.671366 7 O 1.221236 2.501367 3.553479 3.406931 2.931407 8 O 3.406939 3.553488 2.501360 1.221235 4.522025 9 O 1.408513 2.368376 2.368366 1.408507 3.331316 10 C 2.798665 2.088900 2.870222 3.739763 2.401603 11 C 3.896052 2.701204 3.079459 4.318784 2.703227 12 C 4.318456 3.079182 2.700945 3.895894 3.372690 13 C 3.739366 2.869970 2.088735 2.798561 3.602416 14 C 3.392795 3.025749 2.678983 2.893206 3.916124 15 C 2.892965 2.678901 3.025876 3.393118 3.413687 16 H 2.951959 2.521757 3.656522 4.455044 2.524844 17 H 4.839565 3.763787 4.173232 5.346271 3.705906 18 H 5.346048 4.173033 3.763479 4.839380 4.447483 19 H 4.454692 3.656338 2.521630 2.951804 4.407018 20 H 3.921110 3.862147 3.361529 3.103811 4.846983 21 H 3.103474 3.361392 3.862231 3.921410 4.094022 22 H 4.648404 3.258661 2.708907 4.049496 3.356911 23 H 4.049982 2.709490 3.259260 4.649014 2.272836 6 7 8 9 10 6 H 0.000000 7 O 4.522070 0.000000 8 O 2.931340 4.438167 0.000000 9 O 3.331319 2.233971 2.233980 0.000000 10 C 3.602609 3.349690 4.816878 3.687869 0.000000 11 C 3.372943 4.626191 5.306953 4.677329 1.492626 12 C 2.702979 5.306580 4.626137 4.677082 2.517782 13 C 2.401589 4.816394 3.349766 3.687572 2.699155 14 C 3.413852 4.262693 3.472176 3.309857 2.391692 15 C 3.916264 3.471682 4.263212 3.309938 1.413896 16 H 4.407123 3.109051 5.598674 4.106978 1.103084 17 H 4.447667 5.433242 6.290493 5.647696 2.133640 18 H 3.705483 6.290252 5.433125 5.647506 3.265639 19 H 2.524905 5.598239 3.109040 4.106656 3.794719 20 H 4.094262 4.724134 3.337410 3.481494 3.402480 21 H 4.847086 3.336716 4.724677 3.481537 2.185180 22 H 2.272235 5.704193 4.732277 4.987655 3.282158 23 H 3.357491 4.732663 5.704807 4.988209 2.145560 11 12 13 14 15 11 C 0.000000 12 C 1.523237 0.000000 13 C 2.517853 1.492639 0.000000 14 C 2.893206 2.504155 1.413905 0.000000 15 C 2.504135 2.893220 2.391686 1.378603 0.000000 16 H 2.212500 3.512060 3.794695 3.386329 2.175764 17 H 1.125033 2.171358 3.265530 3.467863 2.984125 18 H 2.171336 1.125032 2.133618 2.984260 3.468120 19 H 3.512132 2.212494 1.103087 2.175758 3.386322 20 H 3.986998 3.472442 2.185193 1.100376 2.164454 21 H 3.472425 3.987034 3.402464 2.164453 1.100378 22 H 2.177775 1.122856 2.145572 3.403955 3.838983 23 H 1.122855 2.177781 3.282399 3.839116 3.403982 16 17 18 19 20 16 H 0.000000 17 H 2.594590 0.000000 18 H 4.217951 2.264290 0.000000 19 H 4.884122 4.217781 2.594369 0.000000 20 H 4.310356 4.492010 3.804492 2.504246 0.000000 21 H 2.504252 3.804397 4.492360 4.310333 2.519964 22 H 4.173754 2.902055 1.801548 2.501484 4.314766 23 H 2.501355 1.801548 2.901887 4.174068 4.937424 21 22 23 21 H 0.000000 22 H 4.937278 0.000000 23 H 4.314751 2.285864 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2618413 0.8623470 0.6531095 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0131667717 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.550958044859E-01 A.U. after 14 cycles Convg = 0.3718D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=3.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.70D-03 Max=6.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.64D-03 Max=2.86D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.05D-04 Max=5.42D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.59D-05 Max=5.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.20D-06 Max=6.53D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.19D-06 Max=9.61D-06 LinEq1: Iter= 8 NonCon= 49 RMS=2.04D-07 Max=2.17D-06 LinEq1: Iter= 9 NonCon= 9 RMS=3.98D-08 Max=3.98D-07 LinEq1: Iter= 10 NonCon= 1 RMS=8.89D-09 Max=1.02D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.30D-09 Max=7.06D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001110852 0.000086064 -0.000132748 2 6 -0.015152200 0.008511209 0.014260849 3 6 -0.015153129 -0.008507742 0.014267705 4 6 -0.001111503 -0.000084744 -0.000128285 5 1 0.001649313 -0.000966823 -0.000957098 6 1 0.001650294 0.000969028 -0.000955849 7 8 0.000385294 -0.000527367 -0.000306501 8 8 0.000385201 0.000528492 -0.000304656 9 8 -0.001243569 -0.000000019 -0.002277289 10 6 0.015482574 -0.004695352 -0.016323084 11 6 -0.000738601 0.000091814 0.000072788 12 6 -0.000758825 -0.000100525 0.000078970 13 6 0.015473898 0.004695897 -0.016331223 14 6 0.001424547 0.004611090 0.003686768 15 6 0.001422063 -0.004608894 0.003696058 16 1 0.000165542 -0.000180220 -0.000038370 17 1 0.000253755 0.000130858 0.000406140 18 1 0.000250318 -0.000130761 0.000404636 19 1 0.000165002 0.000180127 -0.000039250 20 1 -0.001304425 -0.000266578 0.000512020 21 1 -0.001306549 0.000265898 0.000513559 22 1 -0.000414940 0.000082320 -0.000052360 23 1 -0.000413209 -0.000083771 -0.000052779 ------------------------------------------------------------------- Cartesian Forces: Max 0.016331223 RMS 0.005603854 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 = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 0.51756 # 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 1.381513 1.139786 -0.255511 2 6 0 0.158461 0.724299 -1.001944 3 6 0 0.158689 -0.724557 -1.001788 4 6 0 1.381949 -1.139523 -0.255401 5 1 0 -0.179711 1.327698 -1.852252 6 1 0 -0.179309 -1.328232 -1.851977 7 8 0 1.867482 2.219008 0.046043 8 8 0 1.868359 -2.218543 0.046164 9 8 0 2.070441 0.000281 0.202620 10 6 0 -1.347822 1.345575 0.245090 11 6 0 -2.486214 0.761230 -0.526316 12 6 0 -2.485741 -0.762133 -0.526249 13 6 0 -1.347195 -1.345793 0.245471 14 6 0 -0.923494 -0.685315 1.433695 15 6 0 -0.923738 0.685638 1.433463 16 1 0 -1.229432 2.440667 0.177436 17 1 0 -3.451743 1.132799 -0.085838 18 1 0 -3.451153 -1.134243 -0.085973 19 1 0 -1.228470 -2.440879 0.178251 20 1 0 -0.465193 -1.262636 2.250254 21 1 0 -0.465559 1.263396 2.249783 22 1 0 -2.447359 -1.142612 -1.582167 23 1 0 -2.448299 1.141650 -1.582271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491860 0.000000 3 C 2.351170 1.448856 0.000000 4 C 2.279309 2.351187 1.491863 0.000000 5 H 2.241051 1.096118 2.247121 3.328046 0.000000 6 H 3.328059 2.247116 1.096124 2.241025 2.655930 7 O 1.221402 2.500636 3.561250 3.406808 2.930692 8 O 3.406817 3.561264 2.500634 1.221401 4.513801 9 O 1.408182 2.372940 2.372928 1.408175 3.323810 10 C 2.782484 2.051820 2.847758 3.725299 2.400759 11 C 3.895632 2.687358 3.070691 4.318442 2.720101 12 C 4.318130 3.070435 2.687109 3.895486 3.382817 13 C 3.724907 2.847512 2.051651 2.782382 3.593190 14 C 3.390791 3.014958 2.665377 2.893859 3.924650 15 C 2.893625 2.665306 3.015086 3.391116 3.429539 16 H 2.949028 2.502619 3.651861 4.452462 2.541702 17 H 4.836238 3.746958 4.162205 5.343854 3.723493 18 H 5.343651 4.162030 3.746667 4.836074 4.459061 19 H 4.452114 3.651682 2.502490 2.948876 4.407381 20 H 3.932024 3.861818 3.354777 3.115349 4.860235 21 H 3.115037 3.354661 3.861911 3.932335 4.112485 22 H 4.650764 3.257654 2.702423 4.052643 3.364164 23 H 4.053116 2.702991 3.258232 4.651358 2.292159 6 7 8 9 10 6 H 0.000000 7 O 4.513839 0.000000 8 O 2.930621 4.437551 0.000000 9 O 3.323807 2.233486 2.233494 0.000000 10 C 3.593377 3.337766 4.804823 3.673709 0.000000 11 C 3.383052 4.626811 5.307456 4.676911 1.494143 12 C 2.719863 5.307096 4.626767 4.676678 2.516398 13 C 2.400741 4.804344 3.337844 3.673416 2.691368 14 C 3.429693 4.260307 3.474258 3.308963 2.391098 15 C 3.924788 3.473768 4.260829 3.309047 1.423936 16 H 4.407479 3.107615 5.596586 4.104300 1.103548 17 H 4.459231 5.430598 6.289070 5.644495 2.140391 18 H 3.723085 6.288847 5.430504 5.644328 3.268502 19 H 2.541760 5.596154 3.107608 4.103982 3.788924 20 H 4.112704 4.735162 3.349214 3.495312 3.406241 21 H 4.860341 3.348544 4.735716 3.495373 2.191788 22 H 2.291572 5.706961 4.736508 4.990209 3.277030 23 H 3.364725 4.736883 5.707559 4.990748 2.142868 11 12 13 14 15 11 C 0.000000 12 C 1.523363 0.000000 13 C 2.516459 1.494155 0.000000 14 C 2.894172 2.507568 1.423948 0.000000 15 C 2.507545 2.894195 2.391098 1.370953 0.000000 16 H 2.212527 3.511611 3.788901 3.382831 2.179720 17 H 1.124425 2.172070 3.268380 3.465049 2.983126 18 H 2.172056 1.124424 2.140385 2.983285 3.465326 19 H 3.511671 2.212518 1.103552 2.179714 3.382828 20 H 3.986214 3.470171 2.191802 1.100049 2.161754 21 H 3.470151 3.986259 3.406232 2.161754 1.100050 22 H 2.177371 1.123032 2.142873 3.409796 3.841607 23 H 1.123030 2.177378 3.277262 3.841729 3.409822 16 17 18 19 20 16 H 0.000000 17 H 2.592006 0.000000 18 H 4.217275 2.267042 0.000000 19 H 4.881545 4.217091 2.591801 0.000000 20 H 4.312202 4.484966 3.793468 2.502808 0.000000 21 H 2.502816 3.793346 4.485332 4.312184 2.526032 22 H 4.173659 2.902634 1.801741 2.504048 4.316346 23 H 2.503926 1.801746 2.902467 4.173959 4.939792 21 22 23 21 H 0.000000 22 H 4.939661 0.000000 23 H 4.316331 2.284262 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2637889 0.8644072 0.6541426 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2104002418 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.594675867546E-01 A.U. after 13 cycles Convg = 0.7945D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.41D-01 Max=3.53D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.63D-02 Max=2.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.61D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.40D-03 Max=1.79D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.11D-04 Max=4.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.69D-05 Max=6.28D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.34D-06 Max=8.49D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.15D-06 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 43 RMS=1.87D-07 Max=1.58D-06 LinEq1: Iter= 9 NonCon= 7 RMS=4.25D-08 Max=4.55D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.89D-09 Max=7.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001774031 0.000103082 0.000131615 2 6 -0.021652523 0.011251691 0.020486621 3 6 -0.021652864 -0.011248761 0.020497699 4 6 -0.001775363 -0.000101588 0.000135429 5 1 0.002140372 -0.001315768 -0.001267338 6 1 0.002139498 0.001316738 -0.001266931 7 8 0.000604812 -0.000800282 -0.000517252 8 8 0.000603886 0.000802238 -0.000515757 9 8 -0.001756385 0.000000301 -0.003504552 10 6 0.022439208 -0.006986750 -0.022910113 11 6 -0.000829690 0.000101352 0.000068695 12 6 -0.000847498 -0.000108914 0.000072386 13 6 0.022431805 0.006986829 -0.022918549 14 6 0.001851339 0.005474946 0.004538085 15 6 0.001849075 -0.005473820 0.004549018 16 1 0.000248752 -0.000267659 -0.000093938 17 1 0.000413488 0.000213915 0.000637063 18 1 0.000411327 -0.000213095 0.000636907 19 1 0.000248018 0.000267757 -0.000094382 20 1 -0.001911682 -0.000422027 0.000746034 21 1 -0.001913742 0.000421160 0.000747848 22 1 -0.000634805 0.000121545 -0.000079191 23 1 -0.000632997 -0.000122889 -0.000079396 ------------------------------------------------------------------- Cartesian Forces: Max 0.022918549 RMS 0.007936264 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 = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 0.77631 # 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 1.380401 1.139825 -0.255330 2 6 0 0.145887 0.730580 -0.989879 3 6 0 0.146115 -0.730837 -0.989717 4 6 0 1.380837 -1.139561 -0.255218 5 1 0 -0.166046 1.319504 -1.861704 6 1 0 -0.165652 -1.320033 -1.861426 7 8 0 1.867757 2.218649 0.045793 8 8 0 1.868634 -2.218183 0.045915 9 8 0 2.069679 0.000281 0.201024 10 6 0 -1.334690 1.341444 0.231808 11 6 0 -2.486605 0.761276 -0.526286 12 6 0 -2.486141 -0.762183 -0.526217 13 6 0 -1.334067 -1.341662 0.232184 14 6 0 -0.922464 -0.682247 1.436158 15 6 0 -0.922709 0.682570 1.435932 16 1 0 -1.227561 2.438988 0.176557 17 1 0 -3.448696 1.134367 -0.081163 18 1 0 -3.448118 -1.135806 -0.081297 19 1 0 -1.226604 -2.439199 0.177369 20 1 0 -0.478482 -1.265831 2.255667 21 1 0 -0.478861 1.266586 2.255208 22 1 0 -2.451891 -1.141800 -1.582734 23 1 0 -2.452819 1.140830 -1.582838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493676 0.000000 3 C 2.358425 1.461418 0.000000 4 C 2.279387 2.358444 1.493681 0.000000 5 H 2.237012 1.097366 2.249823 3.319736 0.000000 6 H 3.319748 2.249815 1.097373 2.236985 2.639536 7 O 1.221495 2.500360 3.568726 3.406652 2.929738 8 O 3.406661 3.568744 2.500361 1.221495 4.504904 9 O 1.407808 2.377512 2.377498 1.407800 3.315669 10 C 2.765804 2.014394 2.824757 3.710346 2.397708 11 C 3.894927 2.673178 3.061435 4.317844 2.734950 12 C 4.317542 3.061192 2.672936 3.894788 3.391133 13 C 3.709958 2.824516 2.014221 2.765702 3.581961 14 C 3.388844 3.003849 2.651243 2.893973 3.931293 15 C 2.893746 2.651181 3.003977 3.389170 3.442764 16 H 2.945474 2.483061 3.646227 4.449290 2.556280 17 H 4.832240 3.729589 4.150557 5.340921 3.739036 18 H 5.340728 4.150397 3.729307 4.832087 4.468824 19 H 4.448946 3.646053 2.482931 2.945325 4.405729 20 H 3.943062 3.861226 3.347963 3.126908 4.871788 21 H 3.126616 3.347865 3.861325 3.943382 4.129118 22 H 4.653416 3.256645 2.696329 4.056119 3.370597 23 H 4.056582 2.696883 3.257205 4.653996 2.310632 6 7 8 9 10 6 H 0.000000 7 O 4.504942 0.000000 8 O 2.929666 4.436832 0.000000 9 O 3.315665 2.232941 2.232949 0.000000 10 C 3.582141 3.325622 4.792367 3.659152 0.000000 11 C 3.391352 4.627276 5.307796 4.676304 1.496065 12 C 2.734712 5.307446 4.627239 4.676081 2.515092 13 C 2.397680 4.791892 3.325700 3.658862 2.683105 14 C 3.442905 4.258362 3.475931 3.308220 2.390756 15 C 3.931428 3.475446 4.258886 3.308308 1.433094 16 H 4.405821 3.105905 5.593990 4.101180 1.104143 17 H 4.468981 5.427380 6.287268 5.640766 2.147057 18 H 3.738634 6.287054 5.427299 5.640610 3.271296 19 H 2.556333 5.593562 3.105902 4.100866 3.782580 20 H 4.129317 4.746576 3.361388 3.509662 3.409836 21 H 4.871896 3.360737 4.747138 3.509738 2.198225 22 H 2.310049 5.709998 4.741100 4.993068 3.272186 23 H 3.371141 4.741467 5.710583 4.993596 2.140887 11 12 13 14 15 11 C 0.000000 12 C 1.523459 0.000000 13 C 2.515148 1.496076 0.000000 14 C 2.895080 2.510457 1.433107 0.000000 15 C 2.510432 2.895110 2.390761 1.364817 0.000000 16 H 2.212216 3.510756 3.782558 3.379613 2.182651 17 H 1.123810 2.172898 3.271171 3.461820 2.980991 18 H 2.172888 1.123809 2.147058 2.981160 3.462104 19 H 3.510809 2.212206 1.104148 2.182643 3.379612 20 H 3.985096 3.467454 2.198240 1.099675 2.159993 21 H 3.467432 3.985148 3.409833 2.159995 1.099677 22 H 2.176921 1.123169 2.140888 3.415266 3.844355 23 H 1.123167 2.176928 3.272412 3.844468 3.415291 16 17 18 19 20 16 H 0.000000 17 H 2.588802 0.000000 18 H 4.216220 2.270173 0.000000 19 H 4.878187 4.216030 2.588604 0.000000 20 H 4.313873 4.477041 3.781144 2.501160 0.000000 21 H 2.501173 3.781009 4.477413 4.313859 2.532418 22 H 4.173263 2.903321 1.801892 2.506499 4.317759 23 H 2.506380 1.801899 2.903156 4.173553 4.942079 21 22 23 21 H 0.000000 22 H 4.941960 0.000000 23 H 4.317745 2.282630 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2659181 0.8665854 0.6552181 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4337102577 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.651476328327E-01 A.U. after 13 cycles Convg = 0.7161D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.35D-01 Max=3.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.47D-02 Max=2.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.35D-03 Max=4.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.24D-03 Max=9.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.39D-04 Max=2.26D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.38D-05 Max=4.97D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.66D-06 Max=6.68D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.06D-07 Max=7.18D-06 LinEq1: Iter= 8 NonCon= 34 RMS=1.02D-07 Max=6.68D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.31D-08 Max=9.77D-08 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=1.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002533339 0.000121513 0.000664380 2 6 -0.026746992 0.012733974 0.025396952 3 6 -0.026747779 -0.012732048 0.025410330 4 6 -0.002535070 -0.000119984 0.000667948 5 1 0.002359346 -0.001610257 -0.001291990 6 1 0.002357802 0.001611007 -0.001291325 7 8 0.000795839 -0.001098852 -0.000796177 8 8 0.000794278 0.001101407 -0.000795003 9 8 -0.002157233 0.000000404 -0.004729652 10 6 0.028107188 -0.009001933 -0.027724822 11 6 -0.000611347 0.000090248 0.000011956 12 6 -0.000627614 -0.000096816 0.000014830 13 6 0.028100593 0.009002103 -0.027734522 14 6 0.002030337 0.005395414 0.004605780 15 6 0.002027578 -0.005394889 0.004617193 16 1 0.000360933 -0.000374354 -0.000192145 17 1 0.000602946 0.000292105 0.000877879 18 1 0.000601159 -0.000291030 0.000878310 19 1 0.000360042 0.000374438 -0.000192445 20 1 -0.002424473 -0.000550331 0.000896276 21 1 -0.002426550 0.000549214 0.000898127 22 1 -0.000844841 0.000144712 -0.000095901 23 1 -0.000842804 -0.000146048 -0.000095981 ------------------------------------------------------------------- Cartesian Forces: Max 0.028107188 RMS 0.009720039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 1.03506 # 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 1.379099 1.139874 -0.254891 2 6 0 0.133169 0.736361 -0.977669 3 6 0 0.133396 -0.736617 -0.977501 4 6 0 1.379533 -1.139609 -0.254777 5 1 0 -0.153769 1.310993 -1.869145 6 1 0 -0.153383 -1.311519 -1.868863 7 8 0 1.868049 2.218237 0.045477 8 8 0 1.868925 -2.217770 0.045600 9 8 0 2.068910 0.000282 0.199258 10 6 0 -1.321221 1.337075 0.218691 11 6 0 -2.486783 0.761308 -0.526297 12 6 0 -2.486326 -0.762217 -0.526227 13 6 0 -1.320601 -1.337293 0.219063 14 6 0 -0.921556 -0.679846 1.438136 15 6 0 -0.921802 0.680169 1.437915 16 1 0 -1.225295 2.436911 0.175200 17 1 0 -3.445035 1.136099 -0.075890 18 1 0 -3.444466 -1.137532 -0.076021 19 1 0 -1.224342 -2.437122 0.176011 20 1 0 -0.492290 -1.269148 2.260850 21 1 0 -0.492680 1.269897 2.260400 22 1 0 -2.456839 -1.141026 -1.583281 23 1 0 -2.457756 1.140049 -1.583386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495851 0.000000 3 C 2.365409 1.472978 0.000000 4 C 2.279484 2.365430 1.495858 0.000000 5 H 2.232663 1.098756 2.251711 3.310990 0.000000 6 H 3.311002 2.251699 1.098763 2.232635 2.622512 7 O 1.221540 2.500519 3.575845 3.406455 2.928587 8 O 3.406464 3.575866 2.500522 1.221540 4.495521 9 O 1.407395 2.382029 2.382015 1.407387 3.307046 10 C 2.748617 1.976711 2.801247 3.694890 2.392214 11 C 3.893843 2.658667 3.051672 4.316899 2.747426 12 C 4.316606 3.051441 2.658430 3.893710 3.397419 13 C 3.694505 2.801010 1.976533 2.748514 3.568687 14 C 3.386847 2.992357 2.636559 2.893501 3.935866 15 C 2.893279 2.636507 2.992484 3.387174 3.453181 16 H 2.941113 2.463007 3.639511 4.445392 2.568113 17 H 4.827455 3.711677 4.138253 5.337351 3.752171 18 H 5.337167 4.138105 3.711401 4.827311 4.476523 19 H 4.445051 3.639342 2.462876 2.940967 4.401949 20 H 3.954040 3.860216 3.340956 3.138293 4.881453 21 H 3.138017 3.340874 3.860320 3.954367 4.143633 22 H 4.656345 3.255686 2.690694 4.059887 3.376129 23 H 4.060339 2.691236 3.256231 4.656913 2.327925 6 7 8 9 10 6 H 0.000000 7 O 4.495560 0.000000 8 O 2.928513 4.436007 0.000000 9 O 3.307042 2.232335 2.232344 0.000000 10 C 3.568862 3.313291 4.779531 3.644226 0.000000 11 C 3.397624 4.627541 5.307934 4.675460 1.498349 12 C 2.747185 5.307592 4.627508 4.675244 2.513842 13 C 2.392174 4.779060 3.313368 3.643937 2.674368 14 C 3.453308 4.256792 3.477233 3.307609 2.390554 15 C 3.935996 3.476752 4.257317 3.307699 1.441377 16 H 4.402035 3.103776 5.590800 4.097502 1.104867 17 H 4.476668 5.423524 6.285012 5.636433 2.153545 18 H 3.751770 6.284804 5.423452 5.636285 3.273943 19 H 2.568160 5.590375 3.103776 4.097192 3.775681 20 H 4.143812 4.758249 3.373804 3.524394 3.413200 21 H 4.881561 3.373170 4.758817 3.524482 2.204443 22 H 2.327345 5.713332 4.746037 4.996242 3.267677 23 H 3.376657 4.746396 5.713905 4.996758 2.139629 11 12 13 14 15 11 C 0.000000 12 C 1.523525 0.000000 13 C 2.513895 1.498360 0.000000 14 C 2.895834 2.512769 1.441392 0.000000 15 C 2.512743 2.895870 2.390563 1.360015 0.000000 16 H 2.211582 3.509504 3.775661 3.376602 2.184651 17 H 1.123201 2.173829 3.273818 3.458017 2.977614 18 H 2.173821 1.123200 2.153551 2.977788 3.458305 19 H 3.509551 2.211571 1.104872 2.184641 3.376601 20 H 3.983584 3.464239 2.204458 1.099274 2.159060 21 H 3.464216 3.983642 3.413202 2.159062 1.099275 22 H 2.176462 1.123267 2.139626 3.420342 3.847170 23 H 1.123265 2.176470 3.267899 3.847274 3.420366 16 17 18 19 20 16 H 0.000000 17 H 2.585035 0.000000 18 H 4.214792 2.273631 0.000000 19 H 4.874033 4.214598 2.584841 0.000000 20 H 4.315333 4.468139 3.767444 2.499323 0.000000 21 H 2.499341 3.767301 4.468514 4.315321 2.539044 22 H 4.172599 2.904145 1.802013 2.508789 4.318936 23 H 2.508671 1.802021 2.903983 4.172881 4.944232 21 22 23 21 H 0.000000 22 H 4.944123 0.000000 23 H 4.318920 2.281075 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2682616 0.8689003 0.6563460 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6868655943 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.718117136933E-01 A.U. after 13 cycles Convg = 0.4186D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.30D-01 Max=3.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.35D-02 Max=2.10D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.01D-03 Max=4.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.13D-03 Max=9.55D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.10D-04 Max=1.76D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.74D-05 Max=3.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.91D-06 Max=5.36D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.75D-07 Max=7.43D-06 LinEq1: Iter= 8 NonCon= 29 RMS=1.55D-07 Max=1.93D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.58D-08 Max=2.16D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.56D-09 Max=4.95D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003380693 0.000133096 0.001367949 2 6 -0.030635052 0.013286013 0.029257405 3 6 -0.030636366 -0.013284855 0.029272430 4 6 -0.003382747 -0.000131594 0.001371417 5 1 0.002356593 -0.001833329 -0.001121631 6 1 0.002354664 0.001833897 -0.001120789 7 8 0.000951591 -0.001401272 -0.001122977 8 8 0.000949481 0.001404299 -0.001122098 9 8 -0.002473310 0.000000454 -0.005917942 10 6 0.032655416 -0.010753609 -0.031135936 11 6 -0.000145437 0.000066526 -0.000078490 12 6 -0.000160700 -0.000072241 -0.000076040 13 6 0.032649360 0.010754142 -0.031146760 14 6 0.002023399 0.004817346 0.004115598 15 6 0.002019970 -0.004817532 0.004127129 16 1 0.000498674 -0.000489848 -0.000322125 17 1 0.000810025 0.000361257 0.001118604 18 1 0.000808468 -0.000359990 0.001119419 19 1 0.000497680 0.000489930 -0.000322380 20 1 -0.002841286 -0.000650428 0.000969789 21 1 -0.002843375 0.000649085 0.000971644 22 1 -0.001039293 0.000150914 -0.000102115 23 1 -0.001037061 -0.000152263 -0.000102100 ------------------------------------------------------------------- Cartesian Forces: Max 0.032655416 RMS 0.011071297 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 = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 1.29382 # 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 1.377579 1.139924 -0.254194 2 6 0 0.120366 0.741655 -0.965321 3 6 0 0.120592 -0.741911 -0.965147 4 6 0 1.378013 -1.139659 -0.254079 5 1 0 -0.143067 1.302334 -1.874593 6 1 0 -0.142691 -1.302857 -1.874306 7 8 0 1.868351 2.217776 0.045090 8 8 0 1.869227 -2.217308 0.045213 9 8 0 2.068132 0.000282 0.197322 10 6 0 -1.307472 1.332492 0.205752 11 6 0 -2.486721 0.761326 -0.526346 12 6 0 -2.486270 -0.762238 -0.526275 13 6 0 -1.306854 -1.332709 0.206119 14 6 0 -0.920770 -0.677990 1.439638 15 6 0 -0.921018 0.678312 1.439422 16 1 0 -1.222566 2.434461 0.173324 17 1 0 -3.440742 1.137961 -0.070019 18 1 0 -3.440180 -1.139387 -0.070146 19 1 0 -1.221618 -2.434672 0.174134 20 1 0 -0.506495 -1.272540 2.265697 21 1 0 -0.506895 1.273282 2.265257 22 1 0 -2.462173 -1.140335 -1.583784 23 1 0 -2.463079 1.139352 -1.583889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498300 0.000000 3 C 2.372082 1.483567 0.000000 4 C 2.279584 2.372106 1.498308 0.000000 5 H 2.228101 1.100242 2.252898 3.301981 0.000000 6 H 3.301994 2.252884 1.100250 2.228073 2.605192 7 O 1.221553 2.501063 3.582595 3.406216 2.927289 8 O 3.406225 3.582619 2.501069 1.221554 4.485851 9 O 1.406953 2.386454 2.386439 1.406944 3.298117 10 C 2.730958 1.938872 2.777323 3.678968 2.384236 11 C 3.892328 2.643859 3.041439 4.315558 2.757384 12 C 4.315272 3.041218 2.643625 3.892199 3.401619 13 C 3.678585 2.777088 1.938688 2.730854 3.553479 14 C 3.384713 2.980467 2.621357 2.892441 3.938354 15 C 2.892225 2.621313 2.980593 3.385041 3.460824 16 H 2.935873 2.442452 3.631739 4.440723 2.577012 17 H 4.821839 3.693253 4.125321 5.333088 3.762733 18 H 5.332910 4.125184 3.692981 4.821702 4.482073 19 H 4.440386 3.631575 2.442320 2.935729 4.396108 20 H 3.964791 3.858681 3.333641 3.149333 4.889178 21 H 3.149073 3.333575 3.858789 3.965125 4.155908 22 H 4.659516 3.254826 2.685541 4.063883 3.380747 23 H 4.064325 2.686071 3.255357 4.660072 2.343827 6 7 8 9 10 6 H 0.000000 7 O 4.485893 0.000000 8 O 2.927215 4.435084 0.000000 9 O 3.298113 2.231674 2.231682 0.000000 10 C 3.553649 3.300818 4.766368 3.628988 0.000000 11 C 3.401812 4.627574 5.307845 4.674352 1.500942 12 C 2.757139 5.307510 4.627546 4.674142 2.512632 13 C 2.384184 4.765900 3.300894 3.628701 2.665201 14 C 3.460938 4.255516 3.478218 3.307103 2.390408 15 C 3.938479 3.477742 4.256043 3.307197 1.448875 16 H 4.396188 3.101156 5.586998 4.093226 1.105711 17 H 4.482207 5.419015 6.282267 5.631472 2.159799 18 H 3.762332 6.282064 5.418950 5.631330 3.276392 19 H 2.577051 5.586576 3.101160 4.092920 3.768275 20 H 4.156068 4.770042 3.386324 3.539344 3.416304 21 H 4.889286 3.385706 4.770615 3.539442 2.210428 22 H 2.343248 5.716956 4.751266 4.999701 3.263533 23 H 3.381261 4.751617 5.717518 5.000206 2.139052 11 12 13 14 15 11 C 0.000000 12 C 1.523564 0.000000 13 C 2.512683 1.500953 0.000000 14 C 2.896365 2.514499 1.448892 0.000000 15 C 2.514471 2.896405 2.390421 1.356302 0.000000 16 H 2.210658 3.507887 3.768256 3.373720 2.185862 17 H 1.122606 2.174842 3.276269 3.453549 2.972995 18 H 2.174836 1.122604 2.159808 2.973174 3.453839 19 H 3.507928 2.210646 1.105717 2.185851 3.373720 20 H 3.981635 3.460495 2.210443 1.098857 2.158793 21 H 3.460471 3.981698 3.416310 2.158796 1.098859 22 H 2.176027 1.123327 2.139047 3.425021 3.849989 23 H 1.123325 2.176035 3.263751 3.850086 3.425043 16 17 18 19 20 16 H 0.000000 17 H 2.580782 0.000000 18 H 4.213013 2.277347 0.000000 19 H 4.869133 4.212817 2.580591 0.000000 20 H 4.316555 4.458239 3.752386 2.497316 0.000000 21 H 2.497339 3.752237 4.458614 4.316544 2.545823 22 H 4.171717 2.905118 1.802110 2.510889 4.319799 23 H 2.510773 1.802117 2.904960 4.171992 4.946186 21 22 23 21 H 0.000000 22 H 4.946087 0.000000 23 H 4.319782 2.279687 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2708269 0.8713570 0.6575299 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9708856529 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.792231504021E-01 A.U. after 13 cycles Convg = 0.3318D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.27D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.27D-02 Max=1.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.63D-03 Max=4.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=9.38D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.98D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.63D-05 Max=3.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.13D-06 Max=6.71D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.17D-06 Max=9.45D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.82D-07 Max=2.05D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.55D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.87D-09 Max=1.97D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004280064 0.000133212 0.002155548 2 6 -0.033592003 0.013296879 0.032344849 3 6 -0.033593631 -0.013296212 0.032360886 4 6 -0.004282383 -0.000131781 0.002158989 5 1 0.002203353 -0.001989183 -0.000843831 6 1 0.002201218 0.001989580 -0.000842891 7 8 0.001067614 -0.001692663 -0.001477603 8 8 0.001064998 0.001696080 -0.001477000 9 8 -0.002735226 0.000000490 -0.007046144 10 6 0.036309223 -0.012253856 -0.033570170 11 6 0.000488788 0.000037274 -0.000180697 12 6 0.000474217 -0.000042220 -0.000178481 13 6 0.036303289 0.012254768 -0.033581740 14 6 0.001903530 0.004088731 0.003314966 15 6 0.001899444 -0.004089700 0.003326418 16 1 0.000650342 -0.000602797 -0.000467270 17 1 0.001023465 0.000418811 0.001350297 18 1 0.001022070 -0.000417379 0.001351397 19 1 0.000649288 0.000602885 -0.000467532 20 1 -0.003175328 -0.000726186 0.000982476 21 1 -0.003177423 0.000724639 0.000984314 22 1 -0.001213585 0.000142172 -0.000098434 23 1 -0.001211196 -0.000143543 -0.000098348 ------------------------------------------------------------------- Cartesian Forces: Max 0.036309223 RMS 0.012115002 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.55257 # 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 1.375834 1.139971 -0.253249 2 6 0 0.107533 0.746512 -0.952851 3 6 0 0.107758 -0.746768 -0.952670 4 6 0 1.376267 -1.139706 -0.253133 5 1 0 -0.133992 1.293663 -1.878185 6 1 0 -0.133625 -1.294185 -1.877894 7 8 0 1.868658 2.217269 0.044631 8 8 0 1.869533 -2.216800 0.044754 9 8 0 2.067342 0.000282 0.195224 10 6 0 -1.293505 1.327728 0.192992 11 6 0 -2.486408 0.761332 -0.526430 12 6 0 -2.485962 -0.762245 -0.526358 13 6 0 -1.292889 -1.327946 0.193355 14 6 0 -0.920099 -0.676556 1.440699 15 6 0 -0.920349 0.676878 1.440487 16 1 0 -1.219360 2.431687 0.170942 17 1 0 -3.435825 1.139916 -0.063583 18 1 0 -3.435269 -1.141336 -0.063705 19 1 0 -1.218416 -2.431898 0.171750 20 1 0 -0.520991 -1.275972 2.270137 21 1 0 -0.521400 1.276707 2.269705 22 1 0 -2.467842 -1.139759 -1.584221 23 1 0 -2.468737 1.138770 -1.584325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500946 0.000000 3 C 2.378442 1.493279 0.000000 4 C 2.279677 2.378467 1.500955 0.000000 5 H 2.223423 1.101795 2.253525 3.292864 0.000000 6 H 3.292879 2.253509 1.101803 2.223395 2.587848 7 O 1.221548 2.501931 3.588996 3.405935 2.925898 8 O 3.405944 3.589022 2.501939 1.221548 4.476065 9 O 1.406486 2.390771 2.390755 1.406478 3.289032 10 C 2.712886 1.900967 2.753110 3.662641 2.373901 11 C 3.890360 2.628798 3.030799 4.313802 2.764865 12 C 4.313523 3.030587 2.628567 3.890236 3.403815 13 C 3.662260 2.752879 1.900777 2.712781 3.536545 14 C 3.382387 2.968204 2.605693 2.890825 3.938873 15 C 2.890615 2.605659 2.968329 3.382716 3.465886 16 H 2.929760 2.421440 3.623026 4.435308 2.583030 17 H 4.815396 3.674364 4.111817 5.328117 3.770745 18 H 5.327945 4.111690 3.674097 4.815264 4.485531 19 H 4.434975 3.622866 2.421307 2.929619 4.388395 20 H 3.975199 3.856570 3.325939 3.159913 4.895035 21 H 3.159666 3.325888 3.856681 3.975538 4.165977 22 H 4.662885 3.254105 2.680861 4.068042 3.384496 23 H 4.068475 2.681379 3.254622 4.663429 2.358258 6 7 8 9 10 6 H 0.000000 7 O 4.476109 0.000000 8 O 2.925822 4.434069 0.000000 9 O 3.289030 2.230961 2.230969 0.000000 10 C 3.536710 3.288247 4.752943 3.613504 0.000000 11 C 3.403996 4.627360 5.307517 4.672967 1.503792 12 C 2.764615 5.307188 4.627335 4.672762 2.511455 13 C 2.373837 4.752478 3.288321 3.613218 2.655674 14 C 3.465986 4.254457 3.478946 3.306679 2.390264 15 C 3.938994 3.478474 4.254984 3.306775 1.455711 16 H 4.388470 3.098029 5.582617 4.088365 1.106666 17 H 4.485654 5.413866 6.279021 5.625886 2.165789 18 H 3.770344 6.278822 5.413807 5.625750 3.278616 19 H 2.583061 5.582199 3.098036 4.088063 3.760436 20 H 4.166118 4.781844 3.398837 3.554371 3.419147 21 H 4.895143 3.398233 4.782422 3.554479 2.216187 22 H 2.357681 5.720842 4.756721 5.003400 3.259762 23 H 3.384996 4.757064 5.721392 5.003894 2.139096 11 12 13 14 15 11 C 0.000000 12 C 1.523577 0.000000 13 C 2.511505 1.503804 0.000000 14 C 2.896626 2.515667 1.455729 0.000000 15 C 2.515638 2.896671 2.390281 1.353435 0.000000 16 H 2.209485 3.505954 3.760418 3.370907 2.186437 17 H 1.122028 2.175918 3.278496 3.448378 2.967196 18 H 2.175913 1.122026 2.165801 2.967377 3.448669 19 H 3.505991 2.209472 1.106672 2.186423 3.370909 20 H 3.979228 3.456214 2.216202 1.098433 2.159034 21 H 3.456188 3.979296 3.419158 2.159039 1.098434 22 H 2.175640 1.123351 2.139089 3.429315 3.852760 23 H 1.123348 2.175648 3.259976 3.852850 3.429334 16 17 18 19 20 16 H 0.000000 17 H 2.576120 0.000000 18 H 4.210915 2.281251 0.000000 19 H 4.863585 4.210717 2.575932 0.000000 20 H 4.317531 4.447362 3.736035 2.495154 0.000000 21 H 2.495182 3.735883 4.447736 4.317521 2.552679 22 H 4.170675 2.906243 1.802190 2.512791 4.320284 23 H 2.512676 1.802197 2.906088 4.170943 4.947885 21 22 23 21 H 0.000000 22 H 4.947796 0.000000 23 H 4.320265 2.278529 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2736033 0.8739514 0.6587686 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2848398257 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.872136537347E-01 A.U. after 12 cycles Convg = 0.7801D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.24D-01 Max=2.82D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.21D-02 Max=2.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.26D-03 Max=3.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.95D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.66D-05 Max=3.65D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.49D-06 Max=7.54D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.24D-06 Max=8.99D-06 LinEq1: Iter= 8 NonCon= 23 RMS=1.78D-07 Max=1.77D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.38D-08 Max=1.40D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=1.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005190753 0.000123052 0.002966518 2 6 -0.035800801 0.013027203 0.034821609 3 6 -0.035802194 -0.013026656 0.034837895 4 6 -0.005193279 -0.000121718 0.002969954 5 1 0.001961472 -0.002089890 -0.000521076 6 1 0.001959266 0.002090134 -0.000520103 7 8 0.001142569 -0.001964937 -0.001844311 8 8 0.001139478 0.001968685 -0.001843958 9 8 -0.002967768 0.000000531 -0.008101187 10 6 0.039212552 -0.013500925 -0.035298539 11 6 0.001223776 0.000006716 -0.000280249 12 6 0.001209678 -0.000010959 -0.000278152 13 6 0.039206060 0.013502002 -0.035310216 14 6 0.001720059 0.003385768 0.002376591 15 6 0.001715411 -0.003387545 0.002387827 16 1 0.000804607 -0.000705669 -0.000613667 17 1 0.001235169 0.000464238 0.001566782 18 1 0.001233889 -0.000462656 0.001568107 19 1 0.000803521 0.000705758 -0.000613960 20 1 -0.003441228 -0.000782529 0.000949964 21 1 -0.003443322 0.000780795 0.000951769 22 1 -0.001365339 0.000121686 -0.000085866 23 1 -0.001362823 -0.000123084 -0.000085732 ------------------------------------------------------------------- Cartesian Forces: Max 0.039212552 RMS 0.012924856 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.81133 # 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 1.373865 1.140012 -0.252072 2 6 0 0.094716 0.750991 -0.940274 3 6 0 0.094941 -0.751246 -0.940088 4 6 0 1.374298 -1.139746 -0.251955 5 1 0 -0.126479 1.285064 -1.880127 6 1 0 -0.126122 -1.285585 -1.879832 7 8 0 1.868963 2.216720 0.044099 8 8 0 1.869837 -2.216250 0.044222 9 8 0 2.066535 0.000282 0.192969 10 6 0 -1.279375 1.322823 0.180406 11 6 0 -2.485843 0.761327 -0.526543 12 6 0 -2.485402 -0.762241 -0.526471 13 6 0 -1.278762 -1.323040 0.180765 14 6 0 -0.919537 -0.675443 1.441362 15 6 0 -0.919788 0.675764 1.441154 16 1 0 -1.215692 2.428642 0.168092 17 1 0 -3.430305 1.141935 -0.056621 18 1 0 -3.429753 -1.143348 -0.056736 19 1 0 -1.214753 -2.428853 0.168900 20 1 0 -0.535713 -1.279422 2.274130 21 1 0 -0.536131 1.280149 2.273705 22 1 0 -2.473797 -1.139318 -1.584570 23 1 0 -2.474682 1.138323 -1.584673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503723 0.000000 3 C 2.384507 1.502237 0.000000 4 C 2.279758 2.384533 1.503733 0.000000 5 H 2.218702 1.103397 2.253721 3.283744 0.000000 6 H 3.283760 2.253703 1.103406 2.218673 2.570649 7 O 1.221532 2.503060 3.595081 3.405614 2.924452 8 O 3.405623 3.595109 2.503070 1.221532 4.466273 9 O 1.406001 2.394969 2.394953 1.405992 3.279894 10 C 2.694465 1.863074 2.728739 3.645979 2.361439 11 C 3.887941 2.613535 3.019825 4.311631 2.770034 12 C 4.311358 3.019621 2.613306 3.887820 3.404168 13 C 3.645601 2.728511 1.862879 2.694359 3.518130 14 C 3.379836 2.955607 2.589637 2.888698 3.937616 15 C 2.888493 2.589610 2.955732 3.380166 3.468645 16 H 2.922826 2.400033 3.613518 4.429207 2.586380 17 H 4.808145 3.655058 4.097805 5.322445 3.776364 18 H 5.322278 4.097687 3.654795 4.808017 4.487043 19 H 4.428878 3.613361 2.399899 2.922687 4.379044 20 H 3.985204 3.853883 3.317814 3.169977 4.899175 21 H 3.169744 3.317777 3.853996 3.985548 4.173987 22 H 4.666412 3.253559 2.676634 4.072308 3.387460 23 H 4.072731 2.677140 3.254062 4.666945 2.371261 6 7 8 9 10 6 H 0.000000 7 O 4.466320 0.000000 8 O 2.924375 4.432970 0.000000 9 O 3.279893 2.230201 2.230208 0.000000 10 C 3.518290 3.275617 4.739317 3.597831 0.000000 11 C 3.404338 4.626893 5.306947 4.671299 1.506858 12 C 2.769779 5.306624 4.626871 4.671099 2.510313 13 C 2.361364 4.738856 3.275690 3.597547 2.645863 14 C 3.468733 4.253550 3.479468 3.306315 2.390096 15 C 3.937733 3.479000 4.254077 3.306413 1.462011 16 H 4.379114 3.094411 5.577711 4.082961 1.107720 17 H 4.487157 5.408100 6.275275 5.619690 2.171497 18 H 3.775962 6.275079 5.408047 5.619558 3.280604 19 H 2.586403 5.577296 3.094421 4.082662 3.752250 20 H 4.174111 4.793591 3.411277 3.569393 3.421753 21 H 4.899283 3.410688 4.794172 3.569509 2.221741 22 H 2.370686 5.724956 4.762342 5.007290 3.256367 23 H 3.387946 4.762677 5.725496 5.007774 2.139697 11 12 13 14 15 11 C 0.000000 12 C 1.523568 0.000000 13 C 2.510361 1.506870 0.000000 14 C 2.896597 2.516314 1.462030 0.000000 15 C 2.516284 2.896645 2.390117 1.351207 0.000000 16 H 2.208109 3.503758 3.752234 3.368126 2.186511 17 H 1.121471 2.177036 3.280486 3.442495 2.960294 18 H 2.177032 1.121469 2.171511 2.960477 3.442785 19 H 3.503792 2.208095 1.107727 2.186495 3.368127 20 H 3.976359 3.451395 2.221756 1.098004 2.159656 21 H 3.451369 3.976431 3.421768 2.159661 1.098005 22 H 2.175320 1.123341 2.139689 3.433245 3.855448 23 H 1.123338 2.175328 3.256578 3.855530 3.433262 16 17 18 19 20 16 H 0.000000 17 H 2.571113 0.000000 18 H 4.208531 2.285283 0.000000 19 H 4.857495 4.208331 2.570926 0.000000 20 H 4.318276 4.435541 3.718457 2.492846 0.000000 21 H 2.492879 3.718301 4.435915 4.318267 2.559571 22 H 4.169532 2.907516 1.802261 2.514507 4.320343 23 H 2.514392 1.802269 2.907365 4.169794 4.949288 21 22 23 21 H 0.000000 22 H 4.949208 0.000000 23 H 4.320321 2.277641 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2765705 0.8766747 0.6600585 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6267944985 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.956467900807E-01 A.U. after 12 cycles Convg = 0.6571D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.22D-01 Max=2.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.17D-02 Max=2.25D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.92D-03 Max=3.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.45D-04 Max=7.81D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.68D-05 Max=3.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.67D-06 Max=7.57D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.22D-06 Max=8.46D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.66D-07 Max=1.48D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.18D-08 Max=1.32D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=1.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006075598 0.000106246 0.003761304 2 6 -0.037315355 0.012602411 0.036723412 3 6 -0.037315622 -0.012601484 0.036738947 4 6 -0.006078242 -0.000104990 0.003764711 5 1 0.001676381 -0.002147456 -0.000193478 6 1 0.001674198 0.002147574 -0.000192535 7 8 0.001177893 -0.002213142 -0.002210994 8 8 0.001174342 0.002217170 -0.002210860 9 8 -0.003186877 0.000000580 -0.009074988 10 6 0.041394245 -0.014468898 -0.036422233 11 6 0.002007853 -0.000023149 -0.000369007 12 6 0.001994040 0.000019550 -0.000366933 13 6 0.041386202 0.014469709 -0.036433076 14 6 0.001498780 0.002770554 0.001404139 15 6 0.001493723 -0.002773144 0.001415007 16 1 0.000952537 -0.000793146 -0.000751593 17 1 0.001439217 0.000497914 0.001764012 18 1 0.001438010 -0.000496191 0.001765510 19 1 0.000951426 0.000793216 -0.000751920 20 1 -0.003650381 -0.000823537 0.000884818 21 1 -0.003652472 0.000821641 0.000886572 22 1 -0.001493453 0.000092569 -0.000065489 23 1 -0.001490845 -0.000093996 -0.000065327 ------------------------------------------------------------------- Cartesian Forces: Max 0.041394245 RMS 0.013520273 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 = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 2.07010 # 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 1.371677 1.140045 -0.250675 2 6 0 0.081956 0.755150 -0.927606 3 6 0 0.082181 -0.755405 -0.927415 4 6 0 1.372108 -1.139779 -0.250557 5 1 0 -0.120394 1.276566 -1.880646 6 1 0 -0.120045 -1.277087 -1.880347 7 8 0 1.869262 2.216131 0.043494 8 8 0 1.870135 -2.215660 0.043617 9 8 0 2.065703 0.000282 0.190559 10 6 0 -1.265132 1.317815 0.167988 11 6 0 -2.485030 0.761312 -0.526680 12 6 0 -2.484594 -0.762228 -0.526606 13 6 0 -1.264521 -1.318032 0.168343 14 6 0 -0.919074 -0.674568 1.441674 15 6 0 -0.919327 0.674888 1.441470 16 1 0 -1.211585 2.425380 0.164819 17 1 0 -3.424188 1.143996 -0.049153 18 1 0 -3.423642 -1.145402 -0.049262 19 1 0 -1.210651 -2.425590 0.165625 20 1 0 -0.550657 -1.282886 2.277668 21 1 0 -0.551084 1.283606 2.277250 22 1 0 -2.480009 -1.139024 -1.584815 23 1 0 -2.480883 1.138023 -1.584917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506572 0.000000 3 C 2.390295 1.510556 0.000000 4 C 2.279824 2.390323 1.506583 0.000000 5 H 2.213983 1.105036 2.253574 3.274672 0.000000 6 H 3.274690 2.253554 1.105046 2.213954 2.553653 7 O 1.221510 2.504389 3.600882 3.405255 2.922983 8 O 3.405264 3.600913 2.504401 1.221511 4.456527 9 O 1.405496 2.399035 2.399018 1.405487 3.270751 10 C 2.675750 1.825257 2.704330 3.629047 2.347132 11 C 3.885075 2.598114 3.008587 4.309049 2.773124 12 C 4.308782 3.008390 2.597889 3.884958 3.402873 13 C 3.628672 2.704106 1.825059 2.675643 3.498474 14 C 3.377042 2.942728 2.573253 2.886102 3.934797 15 C 2.885901 2.573233 2.942851 3.377373 3.469404 16 H 2.915126 2.378299 3.603359 4.422484 2.587353 17 H 4.800099 3.635371 4.083344 5.316075 3.779815 18 H 5.315912 4.083234 3.635113 4.799976 4.486797 19 H 4.422157 3.603206 2.378164 2.914989 4.368277 20 H 3.994807 3.850659 3.309271 3.179532 4.901786 21 H 3.179312 3.309246 3.850775 3.995156 4.180149 22 H 4.670072 3.253227 2.672856 4.076647 3.389746 23 H 4.077061 2.673348 3.253717 4.670593 2.382973 6 7 8 9 10 6 H 0.000000 7 O 4.456577 0.000000 8 O 2.922905 4.431791 0.000000 9 O 3.270751 2.229395 2.229403 0.000000 10 C 3.498630 3.262958 4.725549 3.582019 0.000000 11 C 3.403034 4.626171 5.306134 4.669343 1.510103 12 C 2.772866 5.305817 4.626152 4.669148 2.509209 13 C 2.347048 4.725092 3.263030 3.581737 2.635847 14 C 3.469481 4.252749 3.479830 3.305995 2.389900 15 C 3.934911 3.479367 4.253277 3.306097 1.467887 16 H 4.368343 3.090327 5.572337 4.077054 1.108863 17 H 4.486901 5.401729 6.271025 5.612882 2.176899 18 H 3.779413 6.270832 5.401680 5.612754 3.282347 19 H 2.587369 5.571925 3.090339 4.076759 3.743802 20 H 4.180257 4.805275 3.423636 3.584394 3.424160 21 H 4.901893 3.423060 4.805859 3.584518 2.227111 22 H 2.382401 5.729277 4.768091 5.011334 3.253352 23 H 3.390220 4.768417 5.729805 5.011807 2.140807 11 12 13 14 15 11 C 0.000000 12 C 1.523540 0.000000 13 C 2.509257 1.510116 0.000000 14 C 2.896271 2.516478 1.467907 0.000000 15 C 2.516447 2.896323 2.389925 1.349457 0.000000 16 H 2.206571 3.501352 3.743788 3.365353 2.186200 17 H 1.120936 2.178185 3.282232 3.435890 2.952346 18 H 2.178182 1.120933 2.176914 2.952530 3.436180 19 H 3.501382 2.206556 1.108871 2.186183 3.365355 20 H 3.973023 3.446034 2.227126 1.097574 2.160562 21 H 3.446007 3.973098 3.424179 2.160568 1.097574 22 H 2.175075 1.123299 2.140798 3.436840 3.858031 23 H 1.123296 2.175083 3.253561 3.858107 3.436854 16 17 18 19 20 16 H 0.000000 17 H 2.565802 0.000000 18 H 4.205890 2.289399 0.000000 19 H 4.850970 4.205690 2.565616 0.000000 20 H 4.318819 4.422786 3.699668 2.490399 0.000000 21 H 2.490437 3.699510 4.423158 4.318811 2.566493 22 H 4.168344 2.908937 1.802333 2.516061 4.319939 23 H 2.515946 1.802341 2.908790 4.168600 4.950367 21 22 23 21 H 0.000000 22 H 4.950297 0.000000 23 H 4.319914 2.277047 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797052 0.8795173 0.6613961 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9946301249 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.104385592947 A.U. after 12 cycles Convg = 0.7725D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.20D-01 Max=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.14D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.60D-03 Max=3.34D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.98D-04 Max=7.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.64D-05 Max=3.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.65D-06 Max=6.65D-05 LinEq1: Iter= 7 NonCon= 50 RMS=1.15D-06 Max=7.92D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.53D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.99D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.27D-09 Max=1.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006900487 0.000087019 0.004513486 2 6 -0.038070497 0.012049777 0.037978154 3 6 -0.038068501 -0.012047834 0.037991708 4 6 -0.006903131 -0.000085798 0.004516798 5 1 0.001378815 -0.002170311 0.000113631 6 1 0.001376737 0.002170338 0.000114475 7 8 0.001176742 -0.002432814 -0.002567721 8 8 0.001172743 0.002437088 -0.002567767 9 8 -0.003398979 0.000000650 -0.009959305 10 6 0.042773106 -0.015102279 -0.036908936 11 6 0.002801179 -0.000051346 -0.000441719 12 6 0.002787457 0.000048330 -0.000439583 13 6 0.042762210 0.015102183 -0.036917710 14 6 0.001248907 0.002250242 0.000457825 15 6 0.001243607 -0.002253630 0.000468163 16 1 0.001087258 -0.000860248 -0.000874439 17 1 0.001630335 0.000519990 0.001938679 18 1 0.001629152 -0.000518126 0.001940299 19 1 0.001086116 0.000860264 -0.000874783 20 1 -0.003809714 -0.000851634 0.000796473 21 1 -0.003811803 0.000849599 0.000798152 22 1 -0.001596957 0.000057314 -0.000038025 23 1 -0.001594295 -0.000058774 -0.000037857 ------------------------------------------------------------------- Cartesian Forces: Max 0.042773106 RMS 0.013876924 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 = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 2.32888 # 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 1.369265 1.140072 -0.249061 2 6 0 0.069294 0.759036 -0.914857 3 6 0 0.069521 -0.759290 -0.914662 4 6 0 1.369696 -1.139805 -0.248941 5 1 0 -0.115565 1.268151 -1.879958 6 1 0 -0.115224 -1.268672 -1.879655 7 8 0 1.869551 2.215501 0.042813 8 8 0 1.870423 -2.215029 0.042935 9 8 0 2.064832 0.000282 0.187981 10 6 0 -1.250814 1.312742 0.155732 11 6 0 -2.483970 0.761289 -0.526834 12 6 0 -2.483538 -0.762205 -0.526760 13 6 0 -1.250208 -1.312959 0.156085 14 6 0 -0.918708 -0.673873 1.441674 15 6 0 -0.918962 0.674192 1.441473 16 1 0 -1.207050 2.421947 0.161154 17 1 0 -3.417460 1.146089 -0.041166 18 1 0 -3.416918 -1.147487 -0.041269 19 1 0 -1.206121 -2.422157 0.161959 20 1 0 -0.565890 -1.286380 2.280764 21 1 0 -0.566324 1.287092 2.280353 22 1 0 -2.486477 -1.138884 -1.584938 23 1 0 -2.487340 1.137877 -1.585040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509436 0.000000 3 C 2.395817 1.518326 0.000000 4 C 2.279878 2.395848 1.509447 0.000000 5 H 2.209287 1.106702 2.253124 3.265650 0.000000 6 H 3.265669 2.253104 1.106712 2.209258 2.536823 7 O 1.221484 2.505863 3.606418 3.404858 2.921508 8 O 3.404868 3.606452 2.505877 1.221485 4.446821 9 O 1.404970 2.402942 2.402923 1.404961 3.261594 10 C 2.656781 1.787579 2.679990 3.611900 2.331268 11 C 3.881759 2.582581 2.997146 4.306056 2.774381 12 C 4.305795 2.996956 2.582361 3.881646 3.400115 13 C 3.611530 2.679770 1.787382 2.656675 3.477789 14 C 3.373989 2.929610 2.556602 2.883065 3.930615 15 C 2.882869 2.556588 2.929734 3.374321 3.468449 16 H 2.906696 2.356296 3.592670 4.415187 2.586256 17 H 4.791241 3.615328 4.068476 5.308987 3.781344 18 H 5.308828 4.068373 3.615075 4.791123 4.484976 19 H 4.414865 3.592521 2.356163 2.906561 4.356272 20 H 4.004062 3.846971 3.300352 3.188634 4.903063 21 H 3.188425 3.300337 3.847090 4.004414 4.184702 22 H 4.673859 3.253163 2.669548 4.081048 3.391471 23 H 4.081452 2.670027 3.253642 4.674368 2.393588 6 7 8 9 10 6 H 0.000000 7 O 4.446873 0.000000 8 O 2.921428 4.430531 0.000000 9 O 3.261596 2.228543 2.228551 0.000000 10 C 3.477939 3.250293 4.711689 3.566104 0.000000 11 C 3.400267 4.625190 5.305077 4.667086 1.513497 12 C 2.774120 5.304766 4.625173 4.666896 2.508149 13 C 2.331177 4.711238 3.250365 3.565825 2.625702 14 C 3.468515 4.252021 3.480070 3.305714 2.389682 15 C 3.930726 3.479612 4.252549 3.305817 1.473432 16 H 4.356335 3.085791 5.566540 4.070675 1.110081 17 H 4.485072 5.394737 6.266250 5.605436 2.181948 18 H 3.780943 6.266061 5.394693 5.605312 3.283831 19 H 2.586266 5.566133 3.085805 4.070384 3.735172 20 H 4.184794 4.816947 3.435970 3.599436 3.426415 21 H 4.903171 3.435407 4.817533 3.599567 2.232308 22 H 2.393020 5.733799 4.773954 5.015512 3.250733 23 H 3.391933 4.774273 5.734316 5.015974 2.142396 11 12 13 14 15 11 C 0.000000 12 C 1.523494 0.000000 13 C 2.508197 1.513510 0.000000 14 C 2.895645 2.516194 1.473453 0.000000 15 C 2.516161 2.895699 2.389710 1.348064 0.000000 16 H 2.204912 3.498781 3.735159 3.362584 2.185603 17 H 1.120423 2.179357 3.283718 3.428533 2.943364 18 H 2.179355 1.120421 2.181963 2.943550 3.428822 19 H 3.498808 2.204896 1.110089 2.185584 3.362587 20 H 3.969205 3.440106 2.232321 1.097141 2.161692 21 H 3.440078 3.969284 3.426438 2.161698 1.097142 22 H 2.174912 1.123225 2.142388 3.440133 3.860506 23 H 1.123222 2.174921 3.250940 3.860575 3.440144 16 17 18 19 20 16 H 0.000000 17 H 2.560206 0.000000 18 H 4.203016 2.293576 0.000000 19 H 4.844104 4.202815 2.560021 0.000000 20 H 4.319204 4.409050 3.679605 2.487815 0.000000 21 H 2.487857 3.679444 4.409420 4.319197 2.573472 22 H 4.167167 2.910509 1.802418 2.517489 4.319035 23 H 2.517373 1.802425 2.910366 4.167417 4.951104 21 22 23 21 H 0.000000 22 H 4.951042 0.000000 23 H 4.319008 2.276761 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2829861 0.8824722 0.6627788 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3866363041 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.113268024925 A.U. after 12 cycles Convg = 0.7046D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.19D-01 Max=2.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.12D-02 Max=2.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.31D-03 Max=3.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.55D-04 Max=6.59D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.43D-05 Max=3.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.47D-06 Max=4.85D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.07D-06 Max=7.28D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.41D-07 Max=8.83D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.82D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.63D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007630577 0.000069597 0.005202765 2 6 -0.037906135 0.011333847 0.038429844 3 6 -0.037900624 -0.011330175 0.038440013 4 6 -0.007633074 -0.000068335 0.005205853 5 1 0.001088864 -0.002162139 0.000382959 6 1 0.001086956 0.002162125 0.000383631 7 8 0.001143080 -0.002618091 -0.002905086 8 8 0.001138633 0.002622589 -0.002905262 9 8 -0.003600720 0.000000762 -0.010741613 10 6 0.043176409 -0.015316378 -0.036631818 11 6 0.003570140 -0.000076990 -0.000493093 12 6 0.003556301 0.000074487 -0.000490804 13 6 0.043161197 0.015314589 -0.036637082 14 6 0.000968576 0.001811532 -0.000424340 15 6 0.000963226 -0.001815709 -0.000414763 16 1 0.001202891 -0.000900998 -0.000977172 17 1 0.001802461 0.000529657 0.002086892 18 1 0.001801246 -0.000527650 0.002088578 19 1 0.001201703 0.000900913 -0.000977505 20 1 -0.003921497 -0.000867302 0.000692005 21 1 -0.003923581 0.000865161 0.000693576 22 1 -0.001674075 0.000017698 -0.000003864 23 1 -0.001671403 -0.000019192 -0.000003712 ------------------------------------------------------------------- Cartesian Forces: Max 0.043176409 RMS 0.013938262 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.58765 # 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 1.366615 1.140095 -0.247220 2 6 0 0.056782 0.762674 -0.902037 3 6 0 0.057011 -0.762926 -0.901839 4 6 0 1.367045 -1.139828 -0.247099 5 1 0 -0.111815 1.259758 -1.878252 6 1 0 -0.111480 -1.260278 -1.877947 7 8 0 1.869831 2.214827 0.042046 8 8 0 1.870701 -2.214353 0.042169 9 8 0 2.063909 0.000282 0.185206 10 6 0 -1.236456 1.307646 0.143639 11 6 0 -2.482654 0.761257 -0.527003 12 6 0 -2.482226 -0.762174 -0.526928 13 6 0 -1.235856 -1.307864 0.143990 14 6 0 -0.918440 -0.673312 1.441392 15 6 0 -0.918696 0.673629 1.441194 16 1 0 -1.202077 2.418388 0.157106 17 1 0 -3.410063 1.148207 -0.032597 18 1 0 -3.409527 -1.149597 -0.032693 19 1 0 -1.201152 -2.418599 0.157910 20 1 0 -0.581564 -1.289935 2.283446 21 1 0 -0.582007 1.290638 2.283041 22 1 0 -2.493235 -1.138909 -1.584918 23 1 0 -2.494087 1.137896 -1.585019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512249 0.000000 3 C 2.401058 1.525600 0.000000 4 C 2.279923 2.401092 1.512259 0.000000 5 H 2.204618 1.108383 2.252362 3.256639 0.000000 6 H 3.256660 2.252343 1.108393 2.204589 2.520036 7 O 1.221453 2.507426 3.611682 3.404424 2.920038 8 O 3.404434 3.611720 2.507441 1.221455 4.437097 9 O 1.404416 2.406636 2.406615 1.404407 3.252370 10 C 2.637579 1.750113 2.655814 3.594582 2.314120 11 C 3.877972 2.566980 2.985554 4.302633 2.774032 12 C 4.302377 2.985370 2.566766 3.877862 3.396048 13 C 3.594218 2.655600 1.749920 2.637476 3.456243 14 C 3.370657 2.916294 2.539737 2.879597 3.925231 15 C 2.879406 2.539728 2.916419 3.370989 3.466024 16 H 2.897532 2.334074 3.581540 4.407343 2.583366 17 H 4.781505 3.594938 4.053223 5.301120 3.781181 18 H 5.300966 4.053127 3.594692 4.781391 4.481739 19 H 4.407024 3.581394 2.333944 2.897400 4.343146 20 H 4.013068 3.842914 3.291133 3.197385 4.903196 21 H 3.197188 3.291127 3.843037 4.013424 4.187887 22 H 4.677792 3.253449 2.666779 4.085526 3.392758 23 H 4.085919 2.667244 3.253915 4.678290 2.403343 6 7 8 9 10 6 H 0.000000 7 O 4.437153 0.000000 8 O 2.919957 4.429180 0.000000 9 O 3.252374 2.227637 2.227645 0.000000 10 C 3.456387 3.237640 4.697787 3.550118 0.000000 11 C 3.396192 4.623938 5.303764 4.664500 1.517007 12 C 2.773769 5.303458 4.623924 4.664314 2.507142 13 C 2.314026 4.697343 3.237714 3.549844 2.615510 14 C 3.466082 4.251349 3.480222 3.305471 2.389454 15 C 3.925340 3.479768 4.251876 3.305576 1.478715 16 H 4.343205 3.080794 5.560348 4.063827 1.111356 17 H 4.481826 5.387071 6.260901 5.597280 2.186561 18 H 3.780783 6.260715 5.387033 5.597160 3.285022 19 H 2.583371 5.559946 3.080811 4.063540 3.726440 20 H 4.187965 4.828723 3.448403 3.614665 3.428569 21 H 4.903304 3.447854 4.829312 3.614803 2.237328 22 H 2.402779 5.738544 4.779951 5.019826 3.248543 23 H 3.393208 4.780262 5.739050 5.020278 2.144460 11 12 13 14 15 11 C 0.000000 12 C 1.523431 0.000000 13 C 2.507189 1.517019 0.000000 14 C 2.894707 2.515473 1.478736 0.000000 15 C 2.515440 2.894764 2.389486 1.346941 0.000000 16 H 2.203172 3.496093 3.726428 3.359829 2.184804 17 H 1.119936 2.180551 3.284912 3.420346 2.933291 18 H 2.180550 1.119933 2.186575 2.933477 3.420634 19 H 3.496117 2.203156 1.111365 2.184784 3.359833 20 H 3.964865 3.433548 2.237340 1.096706 2.163014 21 H 3.433518 3.964946 3.428595 2.163021 1.096707 22 H 2.174839 1.123118 2.144451 3.443154 3.862877 23 H 1.123115 2.174848 3.248748 3.862939 3.443162 16 17 18 19 20 16 H 0.000000 17 H 2.554321 0.000000 18 H 4.199926 2.297804 0.000000 19 H 4.836988 4.199725 2.554137 0.000000 20 H 4.319493 4.394201 3.658083 2.485091 0.000000 21 H 2.485137 3.657919 4.394569 4.319486 2.580572 22 H 4.166065 2.912245 1.802528 2.518836 4.317584 23 H 2.518721 1.802535 2.912107 4.166310 4.951477 21 22 23 21 H 0.000000 22 H 4.951423 0.000000 23 H 4.317554 2.276805 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2863969 0.8855374 0.6642064 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8019194894 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.122089929315 A.U. after 12 cycles Convg = 0.5789D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.18D-01 Max=2.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.11D-02 Max=2.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=3.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.16D-04 Max=5.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=2.63D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.07D-06 Max=4.56D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.98D-07 Max=6.51D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.30D-07 Max=8.52D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.65D-08 Max=9.42D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008225138 0.000058334 0.005809069 2 6 -0.036596807 0.010383365 0.037862257 3 6 -0.036586745 -0.010377288 0.037867704 4 6 -0.008227309 -0.000056924 0.005811758 5 1 0.000820019 -0.002121755 0.000600559 6 1 0.000818340 0.002121761 0.000600976 7 8 0.001081167 -0.002760028 -0.003212535 8 8 0.001076256 0.002764743 -0.003212789 9 8 -0.003778244 0.000000934 -0.011401072 10 6 0.042364642 -0.015002456 -0.035403588 11 6 0.004281834 -0.000098491 -0.000515744 12 6 0.004267659 0.000096416 -0.000513202 13 6 0.042343780 0.014998164 -0.035403946 14 6 0.000647844 0.001436586 -0.001212519 15 6 0.000642661 -0.001441544 -0.001203985 16 1 0.001293316 -0.000907902 -0.001054834 17 1 0.001947408 0.000524660 0.002202931 18 1 0.001946091 -0.000522503 0.002204617 19 1 0.001292058 0.000907660 -0.001055114 20 1 -0.003983209 -0.000868861 0.000577030 21 1 -0.003985278 0.000866654 0.000578451 22 1 -0.001721487 -0.000025050 0.000036931 23 1 -0.001718857 0.000023523 0.000037045 ------------------------------------------------------------------- Cartesian Forces: Max 0.042364642 RMS 0.013626425 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.84643 # 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 1.363693 1.140116 -0.245119 2 6 0 0.044489 0.766068 -0.889151 3 6 0 0.044723 -0.766318 -0.888952 4 6 0 1.364122 -1.139848 -0.244997 5 1 0 -0.108970 1.251286 -1.875688 6 1 0 -0.108642 -1.251807 -1.875382 7 8 0 1.870101 2.214098 0.041176 8 8 0 1.870970 -2.213623 0.041299 9 8 0 2.062912 0.000283 0.182178 10 6 0 -1.222093 1.302576 0.131717 11 6 0 -2.481057 0.761218 -0.527178 12 6 0 -2.480634 -0.762136 -0.527102 13 6 0 -1.221502 -1.302796 0.132070 14 6 0 -0.918283 -0.672854 1.440844 15 6 0 -0.918541 0.673170 1.440649 16 1 0 -1.196613 2.414753 0.152653 17 1 0 -3.401886 1.150348 -0.023312 18 1 0 -3.401356 -1.151729 -0.023401 19 1 0 -1.195694 -2.414965 0.153456 20 1 0 -0.597948 -1.293597 2.285751 21 1 0 -0.598399 1.294291 2.285351 22 1 0 -2.500365 -1.139118 -1.584722 23 1 0 -2.501207 1.138099 -1.584823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514922 0.000000 3 C 2.405971 1.532386 0.000000 4 C 2.279964 2.406009 1.514931 0.000000 5 H 2.199966 1.110064 2.251221 3.247565 0.000000 6 H 3.247587 2.251204 1.110073 2.199937 2.503093 7 O 1.221413 2.509015 3.616632 3.403948 2.918578 8 O 3.403959 3.616674 2.509032 1.221415 4.427257 9 O 1.403820 2.410021 2.409997 1.403811 3.242976 10 C 2.618146 1.712963 2.631902 3.577130 2.295942 11 C 3.873657 2.551359 2.973854 4.298730 2.772263 12 C 4.298480 2.973674 2.551153 3.873552 3.390773 13 C 3.576775 2.631696 1.712781 2.618049 3.433970 14 C 3.367009 2.902810 2.522711 2.875677 3.918761 15 C 2.875490 2.522702 2.902937 3.367341 3.462328 16 H 2.887575 2.311678 3.570024 4.398941 2.578913 17 H 4.770749 3.574193 4.037581 5.292351 3.779522 18 H 5.292202 4.037489 3.573958 4.770642 4.477193 19 H 4.398628 3.569882 2.311555 2.887447 4.328948 20 H 4.021976 3.838613 3.281735 3.205939 4.902357 21 H 3.205753 3.281736 3.838739 4.022336 4.189944 22 H 4.681922 3.254203 2.664685 4.090125 3.393739 23 H 4.090509 2.665133 3.254658 4.682408 2.412511 6 7 8 9 10 6 H 0.000000 7 O 4.427315 0.000000 8 O 2.918496 4.427721 0.000000 9 O 3.242981 2.226665 2.226672 0.000000 10 C 3.434107 3.225017 4.683895 3.534088 0.000000 11 C 3.390910 4.622387 5.302168 4.661530 1.520592 12 C 2.772000 5.301868 4.622376 4.661349 2.506193 13 C 2.295848 4.683461 3.225094 3.533822 2.605372 14 C 3.462378 4.250723 3.480320 3.305281 2.389234 15 C 3.918868 3.479872 4.251250 3.305388 1.483779 16 H 4.329003 3.075293 5.553768 4.056482 1.112666 17 H 4.477272 5.378622 6.254878 5.588282 2.190595 18 H 3.779128 6.254695 5.378590 5.588168 3.285857 19 H 2.578915 5.553371 3.075313 4.056201 3.717698 20 H 4.190010 4.840795 3.461152 3.630333 3.430675 21 H 4.902466 3.460615 4.841386 3.630478 2.242142 22 H 2.411953 5.743568 4.786134 5.024308 3.246846 23 H 3.394177 4.786437 5.744062 5.024749 2.147019 11 12 13 14 15 11 C 0.000000 12 C 1.523354 0.000000 13 C 2.506240 1.520604 0.000000 14 C 2.893430 2.514304 1.483799 0.000000 15 C 2.514269 2.893490 2.389269 1.346024 0.000000 16 H 2.201396 3.493336 3.717689 3.357115 2.183889 17 H 1.119478 2.181767 3.285747 3.411174 2.921966 18 H 2.181767 1.119476 2.190606 2.922154 3.411461 19 H 3.493359 2.201380 1.112674 2.183867 3.357120 20 H 3.959915 3.426237 2.242152 1.096267 2.164520 21 H 3.426205 3.959999 3.430705 2.164527 1.096268 22 H 2.174868 1.122972 2.147011 3.445931 3.865155 23 H 1.122968 2.174877 3.247050 3.865212 3.445935 16 17 18 19 20 16 H 0.000000 17 H 2.548119 0.000000 18 H 4.196627 2.302077 0.000000 19 H 4.829718 4.196426 2.547938 0.000000 20 H 4.319764 4.377980 3.634749 2.482227 0.000000 21 H 2.482276 3.634581 4.378345 4.319759 2.587887 22 H 4.165122 2.914172 1.802684 2.520161 4.315508 23 H 2.520046 1.802690 2.914038 4.165362 4.951452 21 22 23 21 H 0.000000 22 H 4.951406 0.000000 23 H 4.315474 2.277218 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2899280 0.8887177 0.6656821 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2406970166 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.130595168310 A.U. after 12 cycles Convg = 0.5420D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.82D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.81D-04 Max=5.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=5.10D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.72D-07 Max=5.67D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.19D-07 Max=7.80D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=8.77D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=9.52D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008631194 0.000057948 0.006306797 2 6 -0.033887303 0.009113666 0.036023529 3 6 -0.033872330 -0.009104767 0.036023361 4 6 -0.008632873 -0.000056240 0.006308880 5 1 0.000582561 -0.002043224 0.000753083 6 1 0.000581158 0.002043320 0.000753175 7 8 0.000995557 -0.002844395 -0.003476258 8 8 0.000990183 0.002849341 -0.003476531 9 8 -0.003904719 0.000001174 -0.011903430 10 6 0.040062072 -0.014038005 -0.033008981 11 6 0.004898523 -0.000112749 -0.000498228 12 6 0.004883798 0.000111008 -0.000495304 13 6 0.040034869 0.014030572 -0.033003477 14 6 0.000269546 0.001108665 -0.001875767 15 6 0.000264789 -0.001114404 -0.001868608 16 1 0.001350921 -0.000871811 -0.001101224 17 1 0.002053465 0.000500835 0.002277727 18 1 0.002051965 -0.000498522 0.002279340 19 1 0.001349562 0.000871360 -0.001101400 20 1 -0.003986964 -0.000852050 0.000456522 21 1 -0.003989003 0.000849832 0.000457733 22 1 -0.001733556 -0.000069958 0.000084504 23 1 -0.001731024 0.000068401 0.000084558 ------------------------------------------------------------------- Cartesian Forces: Max 0.040062072 RMS 0.012853789 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 3.10521 # 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 1.360435 1.140142 -0.242692 2 6 0 0.032530 0.769189 -0.876210 3 6 0 0.032769 -0.769435 -0.876012 4 6 0 1.360863 -1.139873 -0.242570 5 1 0 -0.106868 1.242595 -1.872396 6 1 0 -0.106545 -1.243114 -1.872090 7 8 0 1.870366 2.213299 0.040173 8 8 0 1.871234 -2.212823 0.040296 9 8 0 2.061815 0.000283 0.178799 10 6 0 -1.207770 1.297602 0.119994 11 6 0 -2.479127 0.761172 -0.527350 12 6 0 -2.478710 -0.762091 -0.527273 13 6 0 -1.207189 -1.297825 0.120350 14 6 0 -0.918271 -0.672478 1.440032 15 6 0 -0.918531 0.672791 1.439839 16 1 0 -1.190557 2.411104 0.147730 17 1 0 -3.392730 1.152503 -0.013070 18 1 0 -3.392207 -1.153873 -0.013152 19 1 0 -1.189644 -2.411319 0.148532 20 1 0 -0.615477 -1.297433 2.287722 21 1 0 -0.615937 1.298118 2.287327 22 1 0 -2.508015 -1.139551 -1.584295 23 1 0 -2.508846 1.138525 -1.584396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517328 0.000000 3 C 2.410451 1.538624 0.000000 4 C 2.280015 2.410495 1.517335 0.000000 5 H 2.195315 1.111725 2.249565 3.238321 0.000000 6 H 3.238345 2.249552 1.111734 2.195286 2.485709 7 O 1.221356 2.510549 3.621169 3.403425 2.917129 8 O 3.403435 3.621217 2.510566 1.221357 4.417147 9 O 1.403163 2.412935 2.412906 1.403154 3.233252 10 C 2.598463 1.676301 2.608373 3.559581 2.276979 11 C 3.868705 2.535781 2.962084 4.294251 2.769211 12 C 4.294008 2.961908 2.535587 3.868604 3.384340 13 C 3.559238 2.608176 1.676136 2.598375 3.411082 14 C 3.362983 2.889187 2.505582 2.871248 3.911274 15 C 2.871065 2.505572 2.889318 3.363315 3.457510 16 H 2.876688 2.289166 3.558146 4.389934 2.573073 17 H 4.758724 3.553076 4.021513 5.282453 3.776520 18 H 5.282310 4.021425 3.552856 4.758624 4.471387 19 H 4.389628 3.558010 2.289054 2.876564 4.313658 20 H 4.031004 3.834228 3.272341 3.214517 4.900715 21 H 3.214342 3.272345 3.834359 4.031367 4.191125 22 H 4.686342 3.255617 2.663501 4.094929 3.394573 23 H 4.095303 2.663931 3.256060 4.686816 2.421420 6 7 8 9 10 6 H 0.000000 7 O 4.417208 0.000000 8 O 2.917047 4.426123 0.000000 9 O 3.233259 2.225603 2.225611 0.000000 10 C 3.411207 3.212444 4.670086 3.518050 0.000000 11 C 3.384469 4.620481 5.300236 4.658084 1.524192 12 C 2.768950 5.299944 4.620473 4.657909 2.505310 13 C 2.276890 4.669665 3.212526 3.517796 2.595427 14 C 3.457554 4.250155 3.480412 3.305182 2.389042 15 C 3.911379 3.479968 4.250680 3.305291 1.488636 16 H 4.313707 3.069193 5.546784 4.048573 1.113981 17 H 4.471460 5.369200 6.248007 5.578215 2.193812 18 H 3.776134 6.247829 5.369175 5.578107 3.286217 19 H 2.573076 5.546395 3.069216 4.048299 3.709075 20 H 4.191181 4.853466 3.474564 3.646850 3.432792 21 H 4.900825 3.474041 4.854058 3.647002 2.246686 22 H 2.420869 5.748976 4.792602 5.029022 3.245760 23 H 3.395000 4.792897 5.749457 5.029452 2.150128 11 12 13 14 15 11 C 0.000000 12 C 1.523262 0.000000 13 C 2.505356 1.524202 0.000000 14 C 2.891749 2.512626 1.488655 0.000000 15 C 2.512589 2.891812 2.389080 1.345269 0.000000 16 H 2.199641 3.490578 3.709068 3.354499 2.182951 17 H 1.119060 2.183004 3.286107 3.400736 2.909077 18 H 2.183005 1.119058 2.193820 2.909268 3.401023 19 H 3.490599 2.199627 1.113989 2.182930 3.354506 20 H 3.954197 3.417956 2.246691 1.095824 2.166225 21 H 3.417922 3.954283 3.432825 2.166232 1.095825 22 H 2.175021 1.122778 2.150120 3.448478 3.867355 23 H 1.122775 2.175030 3.245962 3.867405 3.448479 16 17 18 19 20 16 H 0.000000 17 H 2.541555 0.000000 18 H 4.193114 2.306376 0.000000 19 H 4.822423 4.192915 2.541377 0.000000 20 H 4.320131 4.359927 3.608997 2.479222 0.000000 21 H 2.479274 3.608824 4.360291 4.320127 2.595551 22 H 4.164464 2.916330 1.802912 2.521545 4.312672 23 H 2.521429 1.802918 2.916200 4.164700 4.950963 21 22 23 21 H 0.000000 22 H 4.950924 0.000000 23 H 4.312634 2.278076 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2935767 0.8920283 0.6672130 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7045420375 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.138473905312 A.U. after 12 cycles Convg = 0.4687D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.62D-03 Max=3.27D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.48D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.63D-06 Max=4.85D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.63D-07 Max=7.85D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.11D-07 Max=6.83D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.38D-08 Max=9.41D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=8.14D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.21 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 -0.008774139 0.000073609 0.006657108 2 6 -0.029541847 0.007451173 0.032656608 3 6 -0.029522894 -0.007439591 0.032650852 4 6 -0.008775186 -0.000071444 0.006658357 5 1 0.000386247 -0.001915520 0.000826376 6 1 0.000385152 0.001915785 0.000826101 7 8 0.000891741 -0.002847867 -0.003675829 8 8 0.000885900 0.002853087 -0.003676060 9 8 -0.003934354 0.000001503 -0.012192261 10 6 0.035999209 -0.012304173 -0.029243394 11 6 0.005370628 -0.000114163 -0.000422598 12 6 0.005355193 0.000112645 -0.000419149 13 6 0.035966270 0.012293446 -0.029232030 14 6 -0.000191783 0.000813363 -0.002374571 15 6 -0.000195839 -0.000819889 -0.002369132 16 1 0.001365063 -0.000782535 -0.001107514 17 1 0.002103206 0.000451555 0.002296600 18 1 0.002101443 -0.000449090 0.002298062 19 1 0.001363588 0.000781847 -0.001107539 20 1 -0.003917849 -0.000809120 0.000335493 21 1 -0.003919817 0.000806954 0.000336429 22 1 -0.001701150 -0.000115862 0.000139061 23 1 -0.001698779 0.000114286 0.000139032 ------------------------------------------------------------------- Cartesian Forces: Max 0.035999209 RMS 0.011538178 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.36397 # 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 1.356730 1.140182 -0.239816 2 6 0 0.021101 0.771957 -0.863239 3 6 0 0.021349 -0.772198 -0.863045 4 6 0 1.357158 -1.139912 -0.239693 5 1 0 -0.105336 1.233484 -1.868493 6 1 0 -0.105018 -1.234002 -1.868189 7 8 0 1.870634 2.212406 0.038979 8 8 0 1.871500 -2.211928 0.039101 9 8 0 2.060579 0.000284 0.174896 10 6 0 -1.193559 1.292841 0.108536 11 6 0 -2.476763 0.761122 -0.527496 12 6 0 -2.476353 -0.762042 -0.527417 13 6 0 -1.192994 -1.293069 0.108898 14 6 0 -0.918482 -0.672169 1.438933 15 6 0 -0.918743 0.672479 1.438742 16 1 0 -1.183718 2.407549 0.142212 17 1 0 -3.382262 1.154635 -0.001459 18 1 0 -3.381748 -1.155992 -0.001534 19 1 0 -1.182813 -2.407768 0.143014 20 1 0 -0.634878 -1.301533 2.289419 21 1 0 -0.635349 1.302207 2.289028 22 1 0 -2.516437 -1.140284 -1.583534 23 1 0 -2.517257 1.139250 -1.583635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519260 0.000000 3 C 2.414302 1.544155 0.000000 4 C 2.280095 2.414354 1.519265 0.000000 5 H 2.190647 1.113342 2.247162 3.228760 0.000000 6 H 3.228786 2.247154 1.113349 2.190619 2.467486 7 O 1.221265 2.511904 3.625102 3.402845 2.915681 8 O 3.402856 3.625157 2.511921 1.221266 4.406548 9 O 1.402412 2.415093 2.415059 1.402402 3.222951 10 C 2.578493 1.640447 2.585412 3.541992 2.257520 11 C 3.862916 2.520350 2.950293 4.289023 2.764971 12 C 4.288788 2.950120 2.520172 3.862821 3.376734 13 C 3.541667 2.585229 1.640307 2.578420 3.387705 14 C 3.358482 2.875467 2.488451 2.866201 3.902792 15 C 2.866021 2.488437 2.875602 3.358814 3.451690 16 H 2.864618 2.266645 3.545916 4.380227 2.565983 17 H 4.745005 3.531570 4.004945 5.271035 3.772304 18 H 5.270899 4.004861 3.531370 4.744915 4.464305 19 H 4.379930 3.545787 2.266550 2.864503 4.297189 20 H 4.040483 3.830003 3.263259 3.223467 4.898465 21 H 3.223302 3.263262 3.830140 4.040849 4.191732 22 H 4.691219 3.258004 2.663635 4.100079 3.395496 23 H 4.100443 2.664045 3.258436 4.691679 2.430512 6 7 8 9 10 6 H 0.000000 7 O 4.406611 0.000000 8 O 2.915599 4.424334 0.000000 9 O 3.222960 2.224419 2.224426 0.000000 10 C 3.387816 3.199956 4.656481 3.502074 0.000000 11 C 3.376855 4.618114 5.297872 4.653999 1.527702 12 C 2.764714 5.297588 4.618110 4.653831 2.504504 13 C 2.257444 4.656078 3.200046 3.501836 2.585910 14 C 3.451729 4.249684 3.480572 3.305266 2.388909 15 C 3.902897 3.480135 4.250206 3.305376 1.493258 16 H 4.297231 3.062320 5.539364 4.039982 1.115260 17 H 4.464370 5.358492 6.239985 5.566700 2.195819 18 H 3.771929 6.239813 5.358476 5.566600 3.285890 19 H 2.565990 5.538986 3.062348 4.039718 3.700785 20 H 4.191779 4.867221 3.489223 3.664891 3.434989 21 H 4.898577 3.488715 4.867813 3.665049 2.250829 22 H 2.429970 5.754952 4.799516 5.034089 3.245490 23 H 3.395908 4.799805 5.755420 5.034507 2.153882 11 12 13 14 15 11 C 0.000000 12 C 1.523164 0.000000 13 C 2.504549 1.527711 0.000000 14 C 2.889534 2.510293 1.493274 0.000000 15 C 2.510254 2.889598 2.388949 1.344648 0.000000 16 H 2.197998 3.487924 3.700780 3.352088 2.182125 17 H 1.118703 2.184251 3.285777 3.388532 2.894059 18 H 2.184253 1.118701 2.195822 2.894255 3.388819 19 H 3.487944 2.197986 1.115267 2.182104 3.352098 20 H 3.947416 3.408320 2.250830 1.095380 2.168169 21 H 3.408282 3.947504 3.435025 2.168176 1.095380 22 H 2.175347 1.122522 2.153874 3.450782 3.869481 23 H 1.122519 2.175357 3.245692 3.869526 3.450780 16 17 18 19 20 16 H 0.000000 17 H 2.534567 0.000000 18 H 4.189371 2.310627 0.000000 19 H 4.815317 4.189172 2.534394 0.000000 20 H 4.320766 4.339239 3.579796 2.476094 0.000000 21 H 2.476148 3.579615 4.339600 4.320765 2.603741 22 H 4.164308 2.918779 1.803256 2.523101 4.308831 23 H 2.522985 1.803261 2.918651 4.164540 4.949880 21 22 23 21 H 0.000000 22 H 4.949848 0.000000 23 H 4.308787 2.279534 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2973458 0.8954975 0.6688112 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1965278439 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.145373195934 A.U. after 12 cycles Convg = 0.4237D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=4.62D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.23D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=3.17D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.53D-06 Max=5.80D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.47D-07 Max=6.08D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.05D-07 Max=6.97D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-08 Max=8.78D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.41D-09 Max=6.90D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008540887 0.000110815 0.006794107 2 6 -0.023428150 0.005371673 0.027547655 3 6 -0.023408057 -0.005358465 0.027537840 4 6 -0.008541286 -0.000108016 0.006794321 5 1 0.000242549 -0.001721362 0.000805713 6 1 0.000241760 0.001721862 0.000805096 7 8 0.000777776 -0.002730664 -0.003777677 8 8 0.000771500 0.002736229 -0.003777811 9 8 -0.003788905 0.000001920 -0.012171157 10 6 0.029984446 -0.009718988 -0.023973505 11 6 0.005624645 -0.000093324 -0.000260783 12 6 0.005608493 0.000091910 -0.000256652 13 6 0.029948418 0.009705657 -0.023957859 14 6 -0.000773095 0.000538036 -0.002651903 15 6 -0.000776134 -0.000545358 -0.002648494 16 1 0.001319919 -0.000630746 -0.001060391 17 1 0.002069811 0.000366977 0.002235013 18 1 0.002067729 -0.000364388 0.002236255 19 1 0.001318334 0.000629845 -0.001060232 20 1 -0.003750078 -0.000726849 0.000219433 21 1 -0.003751914 0.000724814 0.000220027 22 1 -0.001609515 -0.000160544 0.000200570 23 1 -0.001607359 0.000158968 0.000200434 ------------------------------------------------------------------- Cartesian Forces: Max 0.029984446 RMS 0.009628399 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 = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 3.62270 # 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 1.352393 1.140258 -0.236254 2 6 0 0.010595 0.774206 -0.850330 3 6 0 0.010853 -0.774440 -0.850141 4 6 0 1.352821 -1.139987 -0.236132 5 1 0 -0.104132 1.223687 -1.864116 6 1 0 -0.103819 -1.224200 -1.863816 7 8 0 1.870923 2.211382 0.037485 8 8 0 1.871786 -2.210902 0.037607 9 8 0 2.059164 0.000285 0.170150 10 6 0 -1.179617 1.288522 0.097496 11 6 0 -2.473772 0.761079 -0.527557 12 6 0 -2.473371 -0.761999 -0.527476 13 6 0 -1.179070 -1.288758 0.097866 14 6 0 -0.919102 -0.671924 1.437489 15 6 0 -0.919365 0.672230 1.437299 16 1 0 -1.175766 2.404303 0.135885 17 1 0 -3.369925 1.156618 0.012245 18 1 0 -3.369425 -1.157959 0.012177 19 1 0 -1.174872 -2.404528 0.136690 20 1 0 -0.657449 -1.306000 2.290947 21 1 0 -0.657930 1.306663 2.290559 22 1 0 -2.526063 -1.141477 -1.582227 23 1 0 -2.526870 1.140433 -1.582329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520363 0.000000 3 C 2.417158 1.548646 0.000000 4 C 2.280245 2.417218 1.520365 0.000000 5 H 2.185946 1.114880 2.243630 3.218695 0.000000 6 H 3.218723 2.243630 1.114886 2.185920 2.447887 7 O 1.221111 2.512868 3.628067 3.402200 2.914184 8 O 3.402211 3.628130 2.512885 1.221113 4.395134 9 O 1.401510 2.415982 2.415940 1.401501 3.211667 10 C 2.558211 1.606081 2.563405 3.524515 2.238033 11 C 3.855927 2.505281 2.938578 4.282732 2.759636 12 C 4.282506 2.938409 2.505123 3.855840 3.367914 13 C 3.524211 2.563240 1.605977 2.558156 3.364111 14 C 3.353373 2.861772 2.471554 2.860372 3.893342 15 C 2.860195 2.471532 2.861912 3.353704 3.445003 16 H 2.850945 2.244391 3.533373 4.369685 2.557784 17 H 4.728880 3.509728 3.987776 5.257415 3.767045 18 H 5.257289 3.987696 3.509553 4.728804 4.455878 19 H 4.369401 3.533255 2.244319 2.850841 4.279445 20 H 4.050975 3.826377 3.255092 3.233400 4.895920 21 H 3.233245 3.255091 3.826520 4.051344 4.192243 22 H 4.696848 3.261924 2.665823 4.105815 3.396941 23 H 4.106166 2.666210 3.262342 4.697293 2.440490 6 7 8 9 10 6 H 0.000000 7 O 4.395199 0.000000 8 O 2.914104 4.422283 0.000000 9 O 3.211678 2.223058 2.223066 0.000000 10 C 3.364203 3.187642 4.643341 3.486336 0.000000 11 C 3.368026 4.615087 5.294899 4.648991 1.530923 12 C 2.759386 5.294626 4.615087 4.648831 2.503802 13 C 2.237975 4.642961 3.187743 3.486118 2.577280 14 C 3.445041 4.249436 3.480974 3.305765 2.388891 15 C 3.893446 3.480542 4.249954 3.305875 1.497538 16 H 4.279476 3.054377 5.531487 4.030540 1.116448 17 H 4.455934 5.345993 6.230278 5.553112 2.195932 18 H 3.766686 6.230116 5.345992 5.553023 3.284480 19 H 2.557802 5.531124 3.054412 4.030289 3.693262 20 H 4.192285 4.882903 3.506197 3.685668 3.437359 21 H 4.896033 3.505704 4.883494 3.685832 2.254332 22 H 2.439959 5.761824 4.807141 5.039717 3.246426 23 H 3.397337 4.807422 5.762275 5.040122 2.158433 11 12 13 14 15 11 C 0.000000 12 C 1.523077 0.000000 13 C 2.503844 1.530929 0.000000 14 C 2.886503 2.506980 1.497550 0.000000 15 C 2.506937 2.886570 2.388933 1.344154 0.000000 16 H 2.196625 3.485584 3.693259 3.350108 2.181627 17 H 1.118448 2.185451 3.284363 3.373636 2.875874 18 H 2.185455 1.118446 2.195929 2.876078 3.373924 19 H 3.485604 2.196616 1.116453 2.181608 3.350121 20 H 3.939011 3.396619 2.254327 1.094946 2.170417 21 H 3.396575 3.939100 3.437397 2.170425 1.094946 22 H 2.175955 1.122177 2.158424 3.452750 3.871505 23 H 1.122174 2.175965 3.246627 3.871544 3.452744 16 17 18 19 20 16 H 0.000000 17 H 2.527120 0.000000 18 H 4.185350 2.314577 0.000000 19 H 4.808832 4.185154 2.526956 0.000000 20 H 4.321956 4.314452 3.545353 2.472917 0.000000 21 H 2.472972 3.545158 4.314811 4.321958 2.612663 22 H 4.165065 2.921590 1.803789 2.525013 4.303518 23 H 2.524898 1.803793 2.921464 4.165294 4.947933 21 22 23 21 H 0.000000 22 H 4.947907 0.000000 23 H 4.303468 2.281910 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3012319 0.8991678 0.6704909 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7204369466 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.150930161976 A.U. after 12 cycles Convg = 0.4511D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.27D-03 Max=2.95D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.92D-04 Max=4.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.20D-04 Max=1.30D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.06D-05 Max=3.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.53D-06 Max=5.54D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.16D-07 Max=5.53D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.99D-08 Max=7.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=8.35D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=5.87D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007746407 0.000173923 0.006594514 2 6 -0.015699995 0.002979554 0.020633757 3 6 -0.015683729 -0.002966976 0.020623238 4 6 -0.007746362 -0.000170355 0.006593614 5 1 0.000166141 -0.001434854 0.000679112 6 1 0.000165596 0.001435604 0.000678296 7 8 0.000668418 -0.002421553 -0.003720539 8 8 0.000661794 0.002427572 -0.003720552 9 8 -0.003327776 0.000002406 -0.011664077 10 6 0.022059762 -0.006314856 -0.017264682 11 6 0.005537413 -0.000035999 0.000029633 12 6 0.005520879 0.000034579 0.000034571 13 6 0.022025815 0.006300796 -0.017248298 14 6 -0.001526882 0.000271669 -0.002618120 15 6 -0.001528591 -0.000279775 -0.002616885 16 1 0.001191188 -0.000413580 -0.000939280 17 1 0.001910527 0.000233937 0.002050146 18 1 0.001908144 -0.000231308 0.002051143 19 1 0.001189563 0.000412580 -0.000938959 20 1 -0.003438788 -0.000582697 0.000113793 21 1 -0.003440382 0.000580871 0.000113996 22 1 -0.001434118 -0.000198458 0.000267924 23 1 -0.001432213 0.000196921 0.000267653 ------------------------------------------------------------------- Cartesian Forces: Max 0.022059762 RMS 0.007159504 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 = 0.25859 NET REACTION COORDINATE UP TO THIS POINT = 3.88129 # 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 1.347147 1.140420 -0.231558 2 6 0 0.001889 0.775602 -0.837834 3 6 0 0.002156 -0.775828 -0.837653 4 6 0 1.347575 -1.140145 -0.231437 5 1 0 -0.102731 1.212937 -1.859540 6 1 0 -0.102422 -1.213444 -1.859247 7 8 0 1.871284 2.210198 0.035470 8 8 0 1.872143 -2.209714 0.035593 9 8 0 2.057580 0.000286 0.163920 10 6 0 -1.166356 1.285183 0.087287 11 6 0 -2.469780 0.761073 -0.527350 12 6 0 -2.469392 -0.761994 -0.527265 13 6 0 -1.165833 -1.285430 0.087669 14 6 0 -0.920661 -0.671760 1.435605 15 6 0 -0.920924 0.672060 1.435416 16 1 0 -1.166167 2.401877 0.128462 17 1 0 -3.354868 1.158018 0.029299 18 1 0 -3.354390 -1.159336 0.029239 19 1 0 -1.165286 -2.402111 0.129269 20 1 0 -0.685657 -1.310852 2.292581 21 1 0 -0.686151 1.311500 2.292194 22 1 0 -2.537607 -1.143473 -1.579892 23 1 0 -2.538399 1.142415 -1.579997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519994 0.000000 3 C 2.418337 1.551430 0.000000 4 C 2.280565 2.418404 1.519992 0.000000 5 H 2.181222 1.116284 2.238402 3.207975 0.000000 6 H 3.208004 2.238408 1.116288 2.181199 2.426381 7 O 1.220839 2.513038 3.629370 3.401515 2.912443 8 O 3.401527 3.629440 2.513053 1.220841 4.382488 9 O 1.400365 2.414642 2.414595 1.400356 3.198728 10 C 2.537778 1.574902 2.543364 3.507657 2.219606 11 C 3.847120 2.491136 2.927255 4.274857 2.753513 12 C 4.274645 2.927095 2.491000 3.847044 3.358034 13 C 3.507381 2.543223 1.574837 2.537747 3.341204 14 C 3.347594 2.848593 2.455631 2.853649 3.883179 15 C 2.853473 2.455599 2.848736 3.347921 3.437837 16 H 2.835073 2.223253 3.520819 4.358251 2.548848 17 H 4.709278 3.487976 3.970009 5.240468 3.761266 18 H 5.240357 3.969938 3.487833 4.709225 4.446172 19 H 4.357986 3.520717 2.223209 2.834985 4.260629 20 H 4.063534 3.824331 3.249262 3.245589 4.893815 21 H 3.245442 3.249255 3.824479 4.063905 4.193684 22 H 4.703774 3.268416 2.671420 4.112540 3.399926 23 H 4.112877 2.671782 3.268815 4.704199 2.452670 6 7 8 9 10 6 H 0.000000 7 O 4.382555 0.000000 8 O 2.912366 4.419911 0.000000 9 O 3.198742 2.221467 2.221476 0.000000 10 C 3.341270 3.175782 4.631356 3.471397 0.000000 11 C 3.358132 4.611026 5.291009 4.642590 1.533423 12 C 2.753276 5.290752 4.611033 4.642443 2.503300 13 C 2.219573 4.631005 3.175895 3.471206 2.570613 14 C 3.437875 4.249825 3.482110 3.307378 2.389133 15 C 3.883281 3.481686 4.250335 3.307487 1.501203 16 H 4.260644 3.044913 5.523289 4.020130 1.117453 17 H 4.446216 5.331020 6.217982 5.536520 2.192970 18 H 3.760931 6.217834 5.331039 5.536450 3.281240 19 H 2.548883 5.522947 3.044958 4.019898 3.687534 20 H 4.193725 4.902070 3.527647 3.711554 3.440028 21 H 4.893929 3.527170 4.902659 3.711724 2.256746 22 H 2.452155 5.770167 4.815865 5.046268 3.249337 23 H 3.400299 4.816139 5.770596 5.046655 2.163959 11 12 13 14 15 11 C 0.000000 12 C 1.523067 0.000000 13 C 2.503338 1.533425 0.000000 14 C 2.882009 2.501913 1.501210 0.000000 15 C 2.501865 2.882079 2.389177 1.343820 0.000000 16 H 2.195845 3.484029 3.687533 3.349052 2.181866 17 H 1.118393 2.186384 3.281115 3.354273 2.852613 18 H 2.186388 1.118391 2.192965 2.852829 3.354564 19 H 3.484048 2.195839 1.117456 2.181850 3.349068 20 H 3.927847 3.381491 2.256735 1.094565 2.173022 21 H 3.381439 3.927935 3.440068 2.173030 1.094564 22 H 2.177095 1.121697 2.163950 3.454020 3.873230 23 H 1.121694 2.177105 3.249535 3.873264 3.454009 16 17 18 19 20 16 H 0.000000 17 H 2.519411 0.000000 18 H 4.180957 2.317353 0.000000 19 H 4.803989 4.180763 2.519260 0.000000 20 H 4.324195 4.282808 3.502543 2.469982 0.000000 21 H 2.470035 3.502328 4.283164 4.324202 2.622352 22 H 4.167593 2.924769 1.804630 2.527581 4.295787 23 H 2.527469 1.804633 2.924644 4.167817 4.944496 21 22 23 21 H 0.000000 22 H 4.944475 0.000000 23 H 4.295728 2.285889 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3051580 0.9030612 0.6722412 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2734113936 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.154858327706 A.U. after 12 cycles Convg = 0.4813D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.66D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.53D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=3.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.41D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 48 RMS=7.88D-07 Max=5.19D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.61D-08 Max=6.88D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.94D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=5.60D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006076710 0.000259123 0.005807170 2 6 -0.007274724 0.000695444 0.012327602 3 6 -0.007268018 -0.000686688 0.012320962 4 6 -0.006076881 -0.000254786 0.005805397 5 1 0.000170782 -0.001021710 0.000450806 6 1 0.000170315 0.001022577 0.000450096 7 8 0.000594553 -0.001794839 -0.003382935 8 8 0.000587850 0.001801407 -0.003382842 9 8 -0.002290473 0.000002853 -0.010330831 10 6 0.012921121 -0.002460757 -0.009717086 11 6 0.004880259 0.000071739 0.000496338 12 6 0.004864413 -0.000073198 0.000502085 13 6 0.012896135 0.002448991 -0.009704980 14 6 -0.002509575 0.000010707 -0.002127942 15 6 -0.002509707 -0.000019458 -0.002128620 16 1 0.000943867 -0.000152494 -0.000714723 17 1 0.001559339 0.000043583 0.001667478 18 1 0.001556880 -0.000041123 0.001668314 19 1 0.000942397 0.000151619 -0.000714367 20 1 -0.002906212 -0.000340917 0.000019219 21 1 -0.002907372 0.000339350 0.000019049 22 1 -0.001134956 -0.000213736 0.000335128 23 1 -0.001133283 0.000212314 0.000334683 ------------------------------------------------------------------- Cartesian Forces: Max 0.012921121 RMS 0.004395861 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 = 0.25805 NET REACTION COORDINATE UP TO THIS POINT = 4.13933 # 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 1.341043 1.140782 -0.225128 2 6 0 -0.003045 0.775666 -0.827138 3 6 0 -0.002775 -0.775883 -0.826961 4 6 0 1.341471 -1.140502 -0.225010 5 1 0 -0.099644 1.201859 -1.855553 6 1 0 -0.099343 -1.202354 -1.855266 7 8 0 1.871901 2.209024 0.032542 8 8 0 1.872754 -2.208533 0.032664 9 8 0 2.056361 0.000289 0.155078 10 6 0 -1.154984 1.284132 0.079095 11 6 0 -2.464280 0.761208 -0.526250 12 6 0 -2.463910 -0.762131 -0.526156 13 6 0 -1.154486 -1.284390 0.079489 14 6 0 -0.924869 -0.671734 1.433311 15 6 0 -0.925131 0.672021 1.433120 16 1 0 -1.154538 2.401493 0.120096 17 1 0 -3.336770 1.157423 0.051039 18 1 0 -3.336326 -1.158708 0.050992 19 1 0 -1.153676 -2.401738 0.120907 20 1 0 -0.723592 -1.315355 2.295190 21 1 0 -0.724098 1.315983 2.294800 22 1 0 -2.551656 -1.146878 -1.575437 23 1 0 -2.552422 1.145799 -1.575550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517333 0.000000 3 C 2.416952 1.551549 0.000000 4 C 2.281284 2.417018 1.517329 0.000000 5 H 2.176601 1.117412 2.231333 3.197207 0.000000 6 H 3.197241 2.231341 1.117414 2.176581 2.404213 7 O 1.220387 2.511770 3.628061 3.401031 2.909686 8 O 3.401042 3.628130 2.511783 1.220389 4.368809 9 O 1.398914 2.409794 2.409747 1.398906 3.183514 10 C 2.518582 1.551373 2.528277 3.493367 2.205306 11 C 3.836044 2.479601 2.917547 4.265088 2.748222 12 C 4.264899 2.917407 2.479488 3.835984 3.348777 13 C 3.493125 2.528165 1.551345 2.518575 3.322426 14 C 3.342154 2.838019 2.443346 2.847116 3.874012 15 C 2.846941 2.443307 2.838157 3.342472 3.431840 16 H 2.817179 2.206015 3.509871 4.346824 2.540691 17 H 4.685988 3.468524 3.952731 5.219444 3.757134 18 H 5.219357 3.952680 3.468418 4.685968 4.436587 19 H 4.346586 3.509791 2.205999 2.817114 4.243028 20 H 4.080115 3.826289 3.249375 3.262892 4.894318 21 H 3.262751 3.249363 3.826435 4.080482 4.198618 22 H 4.712731 3.278955 2.682284 4.120695 3.406963 23 H 4.121012 2.682619 3.279322 4.713123 2.469345 6 7 8 9 10 6 H 0.000000 7 O 4.368881 0.000000 8 O 2.909613 4.417557 0.000000 9 O 3.183534 2.219808 2.219818 0.000000 10 C 3.322460 3.165380 4.622560 3.459301 0.000000 11 C 3.348849 4.605527 5.285982 4.634587 1.534323 12 C 2.748001 5.285751 4.605542 4.634459 2.503359 13 C 2.205297 4.622247 3.165504 3.459140 2.568522 14 C 3.431879 4.252392 3.485722 3.312586 2.390034 15 C 3.874105 3.485310 4.252885 3.312689 1.503627 16 H 4.243018 3.033816 5.515839 4.009598 1.118114 17 H 4.436607 5.313799 6.202350 5.516851 2.185642 18 H 3.756832 6.202224 5.313849 5.516809 3.275134 19 H 2.540748 5.515528 3.033875 4.009393 3.686107 20 H 4.198660 4.927211 3.557781 3.746884 3.443038 21 H 4.894425 3.557323 4.927790 3.747054 2.257438 22 H 2.468850 5.780617 4.825817 5.054156 3.255453 23 H 3.407296 4.826080 5.781011 5.054518 2.170212 11 12 13 14 15 11 C 0.000000 12 C 1.523339 0.000000 13 C 2.503388 1.534324 0.000000 14 C 2.874541 2.493257 1.503631 0.000000 15 C 2.493203 2.874612 2.390077 1.343755 0.000000 16 H 2.196297 3.484339 3.686107 3.349926 2.183514 17 H 1.118699 2.186259 3.275000 3.327726 2.821660 18 H 2.186264 1.118697 2.185643 2.821892 3.328018 19 H 3.484354 2.196296 1.118115 2.183500 3.349945 20 H 3.911858 3.360768 2.257424 1.094348 2.175649 21 H 3.360704 3.911943 3.443077 2.175659 1.094347 22 H 2.179270 1.121035 2.170201 3.453225 3.873679 23 H 1.121031 2.179279 3.255641 3.873706 3.453207 16 17 18 19 20 16 H 0.000000 17 H 2.512890 0.000000 18 H 4.176123 2.316131 0.000000 19 H 4.803231 4.175932 2.512762 0.000000 20 H 4.328015 4.240230 3.447803 2.468342 0.000000 21 H 2.468390 3.447559 4.240578 4.328025 2.631338 22 H 4.173453 2.927735 1.805857 2.531127 4.283918 23 H 2.531020 1.805860 2.927609 4.173665 4.938070 21 22 23 21 H 0.000000 22 H 4.938055 0.000000 23 H 4.283847 2.292677 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086223 0.9068648 0.6738316 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7974689610 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.157149599249 A.U. after 12 cycles Convg = 0.6454D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.42D-04 Max=4.18D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.19D-05 Max=4.10D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.21D-06 Max=5.33D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.63D-07 Max=5.26D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.33D-08 Max=6.53D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-08 Max=7.54D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=6.14D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003191016 0.000320021 0.003982694 2 6 -0.000886051 -0.000468305 0.004558444 3 6 -0.000889441 0.000471409 0.004557882 4 6 -0.003192540 -0.000315293 0.003981021 5 1 0.000225528 -0.000486905 0.000189076 6 1 0.000224931 0.000487487 0.000188830 7 8 0.000610033 -0.000742007 -0.002562648 8 8 0.000603962 0.000748848 -0.002562500 9 8 -0.000350285 0.000002905 -0.007654910 10 6 0.004960901 0.000536701 -0.003279240 11 6 0.003300689 0.000196712 0.001052324 12 6 0.003287900 -0.000198065 0.001058547 13 6 0.004948535 -0.000543591 -0.003274434 14 6 -0.003609867 -0.000204593 -0.001038170 15 6 -0.003608401 0.000195777 -0.001039683 16 1 0.000563187 0.000055109 -0.000377820 17 1 0.000966946 -0.000149025 0.001012771 18 1 0.000965078 0.000150946 0.001013724 19 1 0.000562199 -0.000055633 -0.000377702 20 1 -0.002066809 0.000008836 -0.000083293 21 1 -0.002067261 -0.000010172 -0.000083639 22 1 -0.000679887 -0.000164190 0.000369715 23 1 -0.000678328 0.000163029 0.000369014 ------------------------------------------------------------------- Cartesian Forces: Max 0.007654910 RMS 0.002114013 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 = 0.25590 NET REACTION COORDINATE UP TO THIS POINT = 4.39523 # 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 1.337019 1.141397 -0.218498 2 6 0 -0.002589 0.774905 -0.820868 3 6 0 -0.002330 -0.775118 -0.820690 4 6 0 1.337440 -1.141105 -0.218382 5 1 0 -0.093110 1.194629 -1.853173 6 1 0 -0.092828 -1.195115 -1.852888 7 8 0 1.873354 2.208858 0.028700 8 8 0 1.874197 -2.208354 0.028823 9 8 0 2.058356 0.000294 0.143540 10 6 0 -1.147475 1.286438 0.074818 11 6 0 -2.458356 0.761609 -0.523102 12 6 0 -2.458014 -0.762535 -0.522992 13 6 0 -1.147000 -1.286710 0.075218 14 6 0 -0.935709 -0.671860 1.431783 15 6 0 -0.935966 0.672124 1.431588 16 1 0 -1.143182 2.404067 0.113601 17 1 0 -3.320541 1.153484 0.073318 18 1 0 -3.320137 -1.154722 0.073309 19 1 0 -1.142342 -2.404324 0.114409 20 1 0 -0.771025 -1.316821 2.300308 21 1 0 -0.771532 1.317417 2.299913 22 1 0 -2.565151 -1.151029 -1.568268 23 1 0 -2.565868 1.149916 -1.568406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513841 0.000000 3 C 2.414440 1.550023 0.000000 4 C 2.282501 2.414490 1.513838 0.000000 5 H 2.172617 1.118041 2.225795 3.189775 0.000000 6 H 3.189824 2.225800 1.118042 2.172600 2.389744 7 O 1.219933 2.509412 3.625433 3.401544 2.904666 8 O 3.401553 3.625484 2.509421 1.219934 4.358038 9 O 1.397682 2.403664 2.403629 1.397676 3.168928 10 C 2.505950 1.541001 2.522560 3.486221 2.199378 11 C 3.826473 2.473790 2.912414 4.256906 2.747906 12 C 4.256753 2.912312 2.473695 3.826431 3.345541 13 C 3.486018 2.522480 1.540989 2.505962 3.314577 14 C 3.343146 2.835186 2.440388 2.847884 3.871006 15 C 2.847712 2.440352 2.835303 3.343438 3.431191 16 H 2.802860 2.197352 3.504520 4.339579 2.536453 17 H 4.666709 3.457123 3.940721 5.200675 3.758906 18 H 5.200617 3.940702 3.457047 4.666722 4.432210 19 H 4.339377 3.504465 2.197351 2.802818 4.233760 20 H 4.102568 3.835042 3.259595 3.289422 4.900852 21 H 3.289280 3.259581 3.835171 4.102914 4.209923 22 H 4.722714 3.291588 2.695966 4.129468 3.419688 23 H 4.129752 2.696265 3.291893 4.723045 2.489503 6 7 8 9 10 6 H 0.000000 7 O 4.358127 0.000000 8 O 2.904595 4.417212 0.000000 9 O 3.168962 2.219272 2.219280 0.000000 10 C 3.314579 3.158860 4.620194 3.454888 0.000000 11 C 3.345568 4.600297 5.281697 4.628683 1.533415 12 C 2.747700 5.281504 4.600320 4.628582 2.504632 13 C 2.199378 4.619924 3.158989 3.454758 2.573148 14 C 3.431225 4.261222 3.496381 3.328031 2.391889 15 C 3.871078 3.495987 4.261680 3.328121 1.504309 16 H 4.233725 3.024038 5.512367 4.003607 1.118310 17 H 4.432192 5.300222 6.187830 5.501574 2.177130 18 H 3.758642 6.187730 5.300304 5.501562 3.267984 19 H 2.536518 5.512097 3.024109 4.003437 3.690978 20 H 4.209964 4.958160 3.598843 3.793657 3.445501 21 H 4.900939 3.598402 4.958709 3.793814 2.256843 22 H 2.489043 5.791327 4.834919 5.062870 3.263553 23 H 3.419946 4.835163 5.791657 5.063185 2.175008 11 12 13 14 15 11 C 0.000000 12 C 1.524145 0.000000 13 C 2.504647 1.533419 0.000000 14 C 2.862668 2.479270 1.504311 0.000000 15 C 2.479213 2.862737 2.391925 1.343984 0.000000 16 H 2.198350 3.487320 3.690979 3.352906 2.186242 17 H 1.119217 2.184186 3.267849 3.296169 2.786181 18 H 2.184192 1.119215 2.177143 2.786414 3.296447 19 H 3.487327 2.198350 1.118310 2.186230 3.352922 20 H 3.890836 3.335294 2.256831 1.094272 2.176645 21 H 3.335223 3.890914 3.445536 2.176655 1.094271 22 H 2.182192 1.120272 2.174996 3.447461 3.870048 23 H 1.120268 2.182199 3.263715 3.870067 3.447438 16 17 18 19 20 16 H 0.000000 17 H 2.511269 0.000000 18 H 4.172018 2.308206 0.000000 19 H 4.808391 4.171839 2.511172 0.000000 20 H 4.331881 4.190695 3.388771 2.469553 0.000000 21 H 2.469593 3.388516 4.191016 4.331891 2.634238 22 H 4.182031 2.928515 1.806874 2.535061 4.267582 23 H 2.534970 1.806876 2.928396 4.182214 4.926784 21 22 23 21 H 0.000000 22 H 4.926775 0.000000 23 H 4.267503 2.300945 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101454 0.9087695 0.6742260 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0533996118 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158277105274 A.U. after 12 cycles Convg = 0.5698D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.04D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.07D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.23D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=3.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.97D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.42D-07 Max=5.04D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.15D-08 Max=6.00D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.25D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.17D-09 Max=6.13D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171523 0.000200635 0.001346024 2 6 0.000644199 -0.000186363 0.001083367 3 6 0.000640017 0.000187216 0.001084525 4 6 -0.000174109 -0.000196592 0.001345823 5 1 0.000163762 -0.000095280 0.000062425 6 1 0.000163265 0.000095395 0.000062482 7 8 0.000711710 0.000166026 -0.001410146 8 8 0.000707311 -0.000160489 -0.001409736 9 8 0.001689550 0.000002155 -0.004289212 10 6 0.001363157 0.000846053 -0.000481467 11 6 0.001180631 0.000178203 0.001013458 12 6 0.001172818 -0.000179208 0.001019487 13 6 0.001357844 -0.000849414 -0.000480756 14 6 -0.003909874 -0.000240458 0.000177872 15 6 -0.003907508 0.000232885 0.000176896 16 1 0.000211619 0.000061567 -0.000090513 17 1 0.000360785 -0.000130250 0.000348458 18 1 0.000360270 0.000131539 0.000349616 19 1 0.000211193 -0.000061816 -0.000090741 20 1 -0.001147926 0.000220149 -0.000170949 21 1 -0.001147656 -0.000221202 -0.000171098 22 1 -0.000240520 -0.000043706 0.000262631 23 1 -0.000239015 0.000042956 0.000261555 ------------------------------------------------------------------- Cartesian Forces: Max 0.004289212 RMS 0.001065290 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 = 0.25231 NET REACTION COORDINATE UP TO THIS POINT = 4.64755 # 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 1.339091 1.141782 -0.216380 2 6 0 0.000004 0.774523 -0.816501 3 6 0 0.000250 -0.774731 -0.816320 4 6 0 1.339501 -1.141474 -0.216261 5 1 0 -0.087802 1.192351 -1.850224 6 1 0 -0.087538 -1.192832 -1.849935 7 8 0 1.876344 2.209926 0.025007 8 8 0 1.877173 -2.209407 0.025133 9 8 0 2.066183 0.000301 0.131722 10 6 0 -1.144058 1.288626 0.074283 11 6 0 -2.455519 0.762024 -0.519877 12 6 0 -2.455204 -0.762952 -0.519739 13 6 0 -1.143600 -1.288910 0.074683 14 6 0 -0.953024 -0.671956 1.433234 15 6 0 -0.953269 0.672188 1.433037 16 1 0 -1.136469 2.406265 0.111724 17 1 0 -3.312989 1.150739 0.085711 18 1 0 -3.312605 -1.151921 0.085780 19 1 0 -1.135643 -2.406534 0.112515 20 1 0 -0.816379 -1.315995 2.306963 21 1 0 -0.816868 1.316548 2.306566 22 1 0 -2.572348 -1.152987 -1.562745 23 1 0 -2.572985 1.151831 -1.562928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512672 0.000000 3 C 2.413596 1.549255 0.000000 4 C 2.283256 2.413625 1.512668 0.000000 5 H 2.169799 1.118424 2.223988 3.186498 0.000000 6 H 3.186565 2.223991 1.118426 2.169785 2.385183 7 O 1.219771 2.507821 3.624326 3.402689 2.899969 8 O 3.402694 3.624355 2.507824 1.219772 4.353165 9 O 1.397432 2.401591 2.401570 1.397429 3.160497 10 C 2.504411 1.538400 2.521915 3.486813 2.197424 11 C 3.825623 2.473406 2.912095 4.256485 2.749743 12 C 4.256373 2.912035 2.473328 3.825593 3.346340 13 C 3.486651 2.521864 1.538395 2.504431 3.313100 14 C 3.356286 2.839343 2.445360 2.863032 3.873673 15 C 2.862867 2.445326 2.839432 3.356538 3.435026 16 H 2.799101 2.194482 3.503160 4.338716 2.534271 17 H 4.661886 3.454193 3.936832 5.195295 3.761835 18 H 5.195253 3.936836 3.454137 4.661913 4.432051 19 H 4.338551 3.503126 2.194485 2.799072 4.231109 20 H 4.129646 3.846138 3.273339 3.323393 4.909667 21 H 3.323244 3.273318 3.846237 4.129946 4.222068 22 H 4.730540 3.299874 2.705270 4.137114 3.428734 23 H 4.137346 2.705510 3.300091 4.730782 2.502062 6 7 8 9 10 6 H 0.000000 7 O 4.353275 0.000000 8 O 2.899895 4.419333 0.000000 9 O 3.160544 2.220332 2.220336 0.000000 10 C 3.313078 3.158172 4.622390 3.459585 0.000000 11 C 3.346320 4.599821 5.281919 4.631478 1.533058 12 C 2.749557 5.281767 4.599849 4.631403 2.506181 13 C 2.197420 4.622162 3.158297 3.459483 2.577536 14 C 3.435052 4.277110 3.515184 3.355812 2.393141 15 C 3.873719 3.514811 4.277521 3.355882 1.504197 16 H 4.231060 3.020448 5.513072 4.005751 1.118292 17 H 4.431996 5.296672 6.183206 5.501010 2.173339 18 H 3.761612 6.183115 5.296768 5.501008 3.264813 19 H 2.534326 5.512842 3.020523 4.005610 3.695367 20 H 4.222107 4.989009 3.641450 3.843628 3.446199 21 H 4.909726 3.641020 4.989504 3.843753 2.256307 22 H 2.501669 5.798361 4.841035 5.071218 3.268233 23 H 3.428887 4.841243 5.798600 5.071463 2.177385 11 12 13 14 15 11 C 0.000000 12 C 1.524977 0.000000 13 C 2.506185 1.533061 0.000000 14 C 2.851041 2.465549 1.504198 0.000000 15 C 2.465501 2.851100 2.393168 1.344144 0.000000 16 H 2.200532 3.490236 3.695368 3.354920 2.187797 17 H 1.119415 2.182791 3.264698 3.272227 2.759089 18 H 2.182798 1.119413 2.173355 2.759280 3.272452 19 H 3.490237 2.200533 1.118292 2.187787 3.354931 20 H 3.872463 3.313887 2.256298 1.094011 2.176088 21 H 3.313827 3.872527 3.446224 2.176096 1.094010 22 H 2.183687 1.119692 2.177376 3.439403 3.863597 23 H 1.119689 2.183692 3.268352 3.863607 3.439381 16 17 18 19 20 16 H 0.000000 17 H 2.512820 0.000000 18 H 4.170963 2.302660 0.000000 19 H 4.812799 4.170820 2.512754 0.000000 20 H 4.333215 4.153528 3.345403 2.471195 0.000000 21 H 2.471226 3.345192 4.153786 4.333222 2.632543 22 H 4.187346 2.927987 1.807101 2.538109 4.252603 23 H 2.538040 1.807103 2.927892 4.187484 4.914457 21 22 23 21 H 0.000000 22 H 4.914456 0.000000 23 H 4.252536 2.304817 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098790 0.9069275 0.6727232 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9150907755 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158875256697 A.U. after 12 cycles Convg = 0.4102D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.04D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.07D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.19D-03 Max=2.88D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.17D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.99D-05 Max=3.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.82D-06 Max=5.47D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.32D-07 Max=4.90D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.09D-08 Max=5.72D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.17D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.17D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000748650 0.000020525 0.000008768 2 6 0.000416635 -0.000056861 0.000858618 3 6 0.000414812 0.000058032 0.000859025 4 6 0.000746927 -0.000017970 0.000009464 5 1 0.000044301 -0.000022475 0.000059249 6 1 0.000044154 0.000022566 0.000059269 7 8 0.000843105 0.000221653 -0.000788456 8 8 0.000840246 -0.000218445 -0.000787354 9 8 0.002102048 0.000001343 -0.002667026 10 6 0.000269873 0.000179936 0.000240110 11 6 0.000178741 0.000067210 0.000274017 12 6 0.000174199 -0.000067722 0.000279054 13 6 0.000267439 -0.000181849 0.000239338 14 6 -0.003004433 -0.000135174 0.000637614 15 6 -0.003002690 0.000129575 0.000637240 16 1 0.000055517 0.000007484 0.000005040 17 1 0.000069079 -0.000025464 0.000071741 18 1 0.000069214 0.000026360 0.000072814 19 1 0.000055361 -0.000007614 0.000004704 20 1 -0.000614354 0.000134348 -0.000104784 21 1 -0.000613949 -0.000134959 -0.000104639 22 1 -0.000053062 -0.000006022 0.000068633 23 1 -0.000051812 0.000005523 0.000067560 ------------------------------------------------------------------- Cartesian Forces: Max 0.003004433 RMS 0.000737604 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 = 0.25338 NET REACTION COORDINATE UP TO THIS POINT = 4.90093 # 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 1.343869 1.141897 -0.217153 2 6 0 0.001943 0.774272 -0.810126 3 6 0 0.002180 -0.774471 -0.809945 4 6 0 1.344271 -1.141576 -0.217030 5 1 0 -0.086334 1.190773 -1.844810 6 1 0 -0.086074 -1.191245 -1.844522 7 8 0 1.881073 2.210680 0.021395 8 8 0 1.881890 -2.210148 0.021528 9 8 0 2.076640 0.000306 0.119170 10 6 0 -1.143943 1.289139 0.076456 11 6 0 -2.454895 0.762257 -0.519926 12 6 0 -2.454604 -0.763186 -0.519757 13 6 0 -1.143496 -1.289433 0.076849 14 6 0 -0.970931 -0.671980 1.437345 15 6 0 -0.971168 0.672179 1.437148 16 1 0 -1.134674 2.406756 0.113331 17 1 0 -3.311901 1.150118 0.086989 18 1 0 -3.311521 -1.151248 0.087153 19 1 0 -1.133856 -2.407035 0.114094 20 1 0 -0.853437 -1.315675 2.313845 21 1 0 -0.853905 1.316183 2.313451 22 1 0 -2.572918 -1.153683 -1.562160 23 1 0 -2.573464 1.152484 -1.562400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512459 0.000000 3 C 2.413296 1.548743 0.000000 4 C 2.283473 2.413313 1.512455 0.000000 5 H 2.167288 1.118855 2.222829 3.183732 0.000000 6 H 3.183806 2.222831 1.118857 2.167276 2.382018 7 O 1.219750 2.507155 3.623878 3.403325 2.897175 8 O 3.403327 3.623894 2.507154 1.219750 4.350102 9 O 1.397603 2.401454 2.401441 1.397601 3.154820 10 C 2.509402 1.537586 2.521466 3.490804 2.195330 11 C 3.829675 2.473947 2.912535 4.260280 2.747549 12 C 4.260201 2.912510 2.473889 3.829657 3.344013 13 C 3.490672 2.521434 1.537584 2.509424 3.310859 14 C 3.374287 2.844162 2.451074 2.884031 3.876197 15 C 2.883877 2.451043 2.844228 3.374503 3.438477 16 H 2.802189 2.193097 3.502154 4.341078 2.532182 17 H 4.665701 3.453641 3.935946 5.198483 3.760024 18 H 5.198440 3.935959 3.453601 4.665728 4.429376 19 H 4.340940 3.502133 2.193101 2.802167 4.228337 20 H 4.156172 3.854705 3.283755 3.356420 4.915806 21 H 3.356269 3.283729 3.854778 4.156427 4.230370 22 H 4.734972 3.303403 2.709384 4.141726 3.429208 23 H 4.141896 2.709554 3.303527 4.735122 2.503405 6 7 8 9 10 6 H 0.000000 7 O 4.350219 0.000000 8 O 2.897100 4.420827 0.000000 9 O 3.154872 2.221161 2.221164 0.000000 10 C 3.310823 3.162750 4.626412 3.469159 0.000000 11 C 3.343955 4.603431 5.285458 4.639378 1.533581 12 C 2.747394 5.285340 4.603463 4.639323 2.507058 13 C 2.195325 4.626217 3.162869 3.469077 2.578572 14 C 3.438497 4.295180 3.536818 3.387808 2.393312 15 C 3.876223 3.536470 4.295547 3.387862 1.503986 16 H 4.228281 3.023512 5.515785 4.012925 1.118264 17 H 4.429298 5.300573 6.186367 5.509943 2.172436 18 H 3.759851 6.186268 5.300669 5.509935 3.264046 19 H 2.532226 5.515585 3.023583 4.012804 3.696379 20 H 4.230408 5.016777 3.679241 3.890213 3.446065 21 H 4.915842 3.678824 5.017220 3.890307 2.255881 22 H 2.503105 5.802122 4.844533 5.077101 3.270231 23 H 3.429252 4.844697 5.802267 5.077269 2.179003 11 12 13 14 15 11 C 0.000000 12 C 1.525443 0.000000 13 C 2.507058 1.533584 0.000000 14 C 2.844310 2.457612 1.503987 0.000000 15 C 2.457581 2.844352 2.393331 1.344160 0.000000 16 H 2.201903 3.491640 3.696379 3.355361 2.188146 17 H 1.119483 2.182621 3.263969 3.259394 2.744155 18 H 2.182625 1.119481 2.172449 2.744282 3.259544 19 H 3.491638 2.201904 1.118264 2.188139 3.355369 20 H 3.861701 3.301255 2.255875 1.093801 2.175781 21 H 3.301217 3.861746 3.446082 2.175787 1.093800 22 H 2.184264 1.119415 2.178997 3.434449 3.859434 23 H 1.119414 2.184267 3.270306 3.859437 3.434434 16 17 18 19 20 16 H 0.000000 17 H 2.513991 0.000000 18 H 4.171180 2.301366 0.000000 19 H 4.813791 4.171086 2.513952 0.000000 20 H 4.333342 4.133167 3.320749 2.471559 0.000000 21 H 2.471580 3.320611 4.133340 4.333347 2.631859 22 H 4.189576 2.928018 1.807145 2.540004 4.243380 23 H 2.539959 1.807147 2.927957 4.189663 4.906687 21 22 23 21 H 0.000000 22 H 4.906690 0.000000 23 H 4.243336 2.306167 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3094238 0.9029724 0.6704177 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6184308667 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159286059851 A.U. after 11 cycles Convg = 0.8551D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.06D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.17D-03 Max=2.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.19D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.94D-05 Max=3.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.76D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.28D-07 Max=4.83D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.07D-08 Max=5.62D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.18D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.23D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000622139 -0.000010528 -0.000114722 2 6 0.000175494 -0.000027024 0.000922326 3 6 0.000174793 0.000028140 0.000922190 4 6 0.000621212 0.000012028 -0.000114125 5 1 0.000003298 -0.000016506 0.000067002 6 1 0.000003288 0.000016630 0.000066971 7 8 0.000889102 0.000057636 -0.000618152 8 8 0.000887030 -0.000055807 -0.000616512 9 8 0.001672781 0.000000781 -0.002187248 10 6 -0.000124804 0.000004742 0.000445711 11 6 0.000045906 0.000020324 -0.000209676 12 6 0.000043184 -0.000020371 -0.000206047 13 6 -0.000125774 -0.000005814 0.000444574 14 6 -0.002103006 -0.000064081 0.000641876 15 6 -0.002102409 0.000060191 0.000641976 16 1 -0.000000240 -0.000002733 0.000032814 17 1 -0.000009631 -0.000002091 -0.000032310 18 1 -0.000009585 0.000002623 -0.000031386 19 1 -0.000000292 0.000002654 0.000032512 20 1 -0.000355017 0.000058978 -0.000027407 21 1 -0.000354826 -0.000059374 -0.000027220 22 1 0.000023216 -0.000004982 -0.000016268 23 1 0.000024139 0.000004585 -0.000016879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002187248 RMS 0.000576864 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 = 0.25685 NET REACTION COORDINATE UP TO THIS POINT = 5.15778 # 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 1.348445 1.142027 -0.218071 2 6 0 0.002790 0.774169 -0.801913 3 6 0 0.003023 -0.774359 -0.801734 4 6 0 1.348840 -1.141695 -0.217943 5 1 0 -0.086840 1.189087 -1.837616 6 1 0 -0.086579 -1.189545 -1.837334 7 8 0 1.887050 2.210790 0.017413 8 8 0 1.887854 -2.210248 0.017559 9 8 0 2.087025 0.000311 0.105544 10 6 0 -1.145736 1.289225 0.080324 11 6 0 -2.454427 0.762387 -0.522790 12 6 0 -2.454155 -0.763316 -0.522593 13 6 0 -1.145295 -1.289526 0.080708 14 6 0 -0.987459 -0.671979 1.442675 15 6 0 -0.987694 0.672148 1.442481 16 1 0 -1.135857 2.406813 0.117178 17 1 0 -3.313840 1.150054 0.080868 18 1 0 -3.313458 -1.151140 0.081118 19 1 0 -1.135043 -2.407100 0.117912 20 1 0 -0.883413 -1.315581 2.320826 21 1 0 -0.883873 1.316048 2.320440 22 1 0 -2.568338 -1.154018 -1.565277 23 1 0 -2.568802 1.152783 -1.565566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512276 0.000000 3 C 2.413164 1.548529 0.000000 4 C 2.283722 2.413174 1.512273 0.000000 5 H 2.164529 1.119317 2.221767 3.180733 0.000000 6 H 3.180807 2.221769 1.119318 2.164519 2.378631 7 O 1.219755 2.507113 3.623766 3.403560 2.895040 8 O 3.403562 3.623776 2.507111 1.219756 4.347018 9 O 1.397763 2.401327 2.401319 1.397762 3.148770 10 C 2.516276 1.537119 2.521122 3.495889 2.193122 11 C 3.833904 2.473048 2.911780 4.264188 2.741589 12 C 4.264134 2.911779 2.473008 3.833895 3.338464 13 C 3.495777 2.521102 1.537119 2.516298 3.308144 14 C 3.391923 2.847826 2.455384 2.904579 3.877498 15 C 2.904439 2.455356 2.847877 3.392112 3.440611 16 H 2.807817 2.192435 3.501615 4.344875 2.530714 17 H 4.671866 3.452626 3.934963 5.204036 3.754416 18 H 5.203986 3.934979 3.452599 4.671889 4.423716 19 H 4.344755 3.501601 2.192438 2.807796 4.225562 20 H 4.179357 3.860558 3.290755 3.385046 4.919403 21 H 3.384903 3.290728 3.860616 4.179580 4.235660 22 H 4.735818 3.303230 2.709065 4.142432 3.423761 23 H 4.142546 2.709169 3.303272 4.735888 2.497091 6 7 8 9 10 6 H 0.000000 7 O 4.347134 0.000000 8 O 2.894969 4.421039 0.000000 9 O 3.148823 2.221255 2.221257 0.000000 10 C 3.308100 3.170336 4.631730 3.480327 0.000000 11 C 3.338379 4.608483 5.289986 4.647618 1.534268 12 C 2.741465 5.289894 4.608516 4.647580 2.507667 13 C 2.193116 4.631559 3.170444 3.480257 2.578751 14 C 3.440628 4.313297 3.558744 3.419408 2.393192 15 C 3.877511 3.558426 4.313628 3.419454 1.503739 16 H 4.225505 3.030899 5.519965 4.022233 1.118240 17 H 4.423623 5.308338 6.193002 5.521944 2.172567 18 H 3.754288 6.192892 5.308427 5.521925 3.264108 19 H 2.530751 5.519788 3.030962 4.022127 3.696531 20 H 4.235696 5.041475 3.712869 3.932245 3.445820 21 H 4.919426 3.712481 5.041874 3.932323 2.255529 22 H 2.496879 5.803217 4.845476 5.079028 3.271274 23 H 3.423710 4.845598 5.803279 5.079127 2.180067 11 12 13 14 15 11 C 0.000000 12 C 1.525703 0.000000 13 C 2.507665 1.534270 0.000000 14 C 2.841206 2.453939 1.503740 0.000000 15 C 2.453923 2.841229 2.393205 1.344127 0.000000 16 H 2.202799 3.492411 3.696531 3.355283 2.188023 17 H 1.119499 2.182707 3.264068 3.253670 2.737397 18 H 2.182710 1.119498 2.172575 2.737463 3.253746 19 H 3.492409 2.202800 1.118240 2.188018 3.355289 20 H 3.856447 3.295035 2.255525 1.093708 2.175645 21 H 3.295017 3.856472 3.445832 2.175649 1.093708 22 H 2.184574 1.119319 2.180064 3.432101 3.857451 23 H 1.119319 2.184576 3.271309 3.857450 3.432093 16 17 18 19 20 16 H 0.000000 17 H 2.514830 0.000000 18 H 4.171603 2.301194 0.000000 19 H 4.813913 4.171555 2.514812 0.000000 20 H 4.333130 4.123560 3.308844 2.471348 0.000000 21 H 2.471362 3.308773 4.123646 4.333133 2.631629 22 H 4.190725 2.928193 1.807161 2.541195 4.238734 23 H 2.541171 1.807162 2.928164 4.190767 4.902795 21 22 23 21 H 0.000000 22 H 4.902799 0.000000 23 H 4.238713 2.306801 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3090419 0.8985718 0.6680521 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.3051973176 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159602541182 A.U. after 12 cycles Convg = 0.2284D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.06D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.15D-03 Max=2.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.85D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.90D-05 Max=3.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.42D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.25D-07 Max=4.89D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.05D-08 Max=5.52D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.73 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 0.000441681 -0.000013350 -0.000064072 2 6 0.000060475 -0.000010326 0.000842450 3 6 0.000060192 0.000011217 0.000842102 4 6 0.000441112 0.000014322 -0.000063661 5 1 -0.000006661 -0.000013501 0.000062688 6 1 -0.000006645 0.000013620 0.000062638 7 8 0.000790238 -0.000022932 -0.000533406 8 8 0.000788564 0.000024022 -0.000531623 9 8 0.001180633 0.000000451 -0.001783501 10 6 -0.000225937 -0.000009036 0.000449646 11 6 0.000064715 0.000012466 -0.000351018 12 6 0.000063166 -0.000012310 -0.000348754 13 6 -0.000226229 0.000008410 0.000448624 14 6 -0.001505586 -0.000032654 0.000539886 15 6 -0.001505608 0.000030001 0.000540185 16 1 -0.000016458 -0.000002352 0.000037687 17 1 -0.000016910 -0.000000669 -0.000070105 18 1 -0.000017013 0.000000929 -0.000069411 19 1 -0.000016466 0.000002294 0.000037457 20 1 -0.000225260 0.000028623 0.000004612 21 1 -0.000225229 -0.000028933 0.000004728 22 1 0.000051309 -0.000000597 -0.000028479 23 1 0.000051914 0.000000308 -0.000028673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001783501 RMS 0.000454033 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 = 0.25814 NET REACTION COORDINATE UP TO THIS POINT = 5.41593 # 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 1.352562 1.142197 -0.218767 2 6 0 0.003031 0.774165 -0.792830 3 6 0 0.003262 -0.774345 -0.792655 4 6 0 1.352950 -1.141856 -0.218635 5 1 0 -0.088165 1.187335 -1.829604 6 1 0 -0.087900 -1.187778 -1.829329 7 8 0 1.893584 2.210571 0.012971 8 8 0 1.894373 -2.210021 0.013133 9 8 0 2.096675 0.000314 0.091773 10 6 0 -1.148316 1.289291 0.085020 11 6 0 -2.453646 0.762479 -0.527031 12 6 0 -2.453388 -0.763407 -0.526814 13 6 0 -1.147878 -1.289598 0.085391 14 6 0 -1.002993 -0.671968 1.448469 15 6 0 -1.003229 0.672111 1.448280 16 1 0 -1.138328 2.406844 0.122146 17 1 0 -3.316891 1.150151 0.071083 18 1 0 -3.316506 -1.151205 0.071400 19 1 0 -1.137515 -2.407137 0.122852 20 1 0 -0.909581 -1.315492 2.327839 21 1 0 -0.910042 1.315920 2.327464 22 1 0 -2.560852 -1.154160 -1.570168 23 1 0 -2.561252 1.152901 -1.570494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512028 0.000000 3 C 2.413108 1.548510 0.000000 4 C 2.284053 2.413114 1.512026 0.000000 5 H 2.161602 1.119789 2.220768 3.177604 0.000000 6 H 3.177675 2.220769 1.119790 2.161595 2.375113 7 O 1.219767 2.507343 3.623820 3.403629 2.892995 8 O 3.403631 3.623826 2.507341 1.219767 4.343750 9 O 1.397868 2.400981 2.400976 1.397867 3.142329 10 C 2.523551 1.536741 2.520920 3.501287 2.190913 11 C 3.837503 2.471041 2.910117 4.267526 2.733624 12 C 4.267490 2.910135 2.471016 3.837500 3.331206 13 C 3.501191 2.520908 1.536742 2.523570 3.305359 14 C 3.408740 2.850755 2.458794 2.924124 3.878103 15 C 2.924000 2.458769 2.850798 3.408910 3.441994 16 H 2.814265 2.192150 3.501436 4.349238 2.529699 17 H 4.678447 3.451028 3.933592 5.210053 3.746821 18 H 5.209998 3.933607 3.451010 4.678464 4.416420 19 H 4.349132 3.501427 2.192152 2.814243 4.222966 20 H 4.200324 3.864984 3.295998 3.410825 4.921707 21 H 3.410696 3.295972 3.865033 4.200526 4.239485 22 H 4.734379 3.300937 2.706190 4.140609 3.415272 23 H 4.140678 2.706242 3.300915 4.734386 2.486862 6 7 8 9 10 6 H 0.000000 7 O 4.343860 0.000000 8 O 2.892931 4.420592 0.000000 9 O 3.142381 2.220966 2.220966 0.000000 10 C 3.305311 3.179167 4.637705 3.491628 0.000000 11 C 3.331102 4.613781 5.294601 4.655022 1.534934 12 C 2.733527 5.294532 4.613812 4.654996 2.508211 13 C 2.190907 4.637555 3.179260 3.491567 2.578888 14 C 3.442008 4.331263 3.580577 3.449714 2.393042 15 C 3.878109 3.580292 4.331562 3.449757 1.503476 16 H 4.222909 3.040219 5.524908 4.032065 1.118215 17 H 4.416318 5.317604 6.200918 5.534370 2.173079 18 H 3.746732 6.200805 5.317682 5.534341 3.264544 19 H 2.529730 5.524749 3.040270 4.031968 3.696636 20 H 4.239518 5.064530 3.744357 3.971009 3.445595 21 H 4.921722 3.744008 5.064893 3.971080 2.255225 22 H 2.486722 5.802563 4.844658 5.078131 3.271904 23 H 3.415149 4.844748 5.802561 5.078175 2.180761 11 12 13 14 15 11 C 0.000000 12 C 1.525886 0.000000 13 C 2.508208 1.534936 0.000000 14 C 2.839830 2.452295 1.503476 0.000000 15 C 2.452290 2.839836 2.393050 1.344079 0.000000 16 H 2.203503 3.492996 3.696637 3.355075 2.187734 17 H 1.119474 2.182847 3.264536 3.251374 2.734635 18 H 2.182849 1.119473 2.173084 2.734653 3.251388 19 H 3.492995 2.203505 1.118215 2.187731 3.355079 20 H 3.853878 3.291987 2.255222 1.093682 2.175536 21 H 3.291982 3.853884 3.445603 2.175539 1.093681 22 H 2.184750 1.119296 2.180760 3.430977 3.856486 23 H 1.119296 2.184751 3.271908 3.856482 3.430975 16 17 18 19 20 16 H 0.000000 17 H 2.515556 0.000000 18 H 4.172139 2.301355 0.000000 19 H 4.813981 4.172128 2.515554 0.000000 20 H 4.332804 4.119161 3.303300 2.470954 0.000000 21 H 2.470962 3.303280 4.119174 4.332806 2.631412 22 H 4.191450 2.928335 1.807144 2.542077 4.236412 23 H 2.542069 1.807145 2.928332 4.191457 4.900814 21 22 23 21 H 0.000000 22 H 4.900817 0.000000 23 H 4.236407 2.307061 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086608 0.8942142 0.6657808 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0035282952 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159846042792 A.U. after 12 cycles Convg = 0.2563D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.05D-02 Max=1.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.13D-03 Max=2.79D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.21D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.86D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.62D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.20D-07 Max=5.21D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.02D-08 Max=5.49D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320016 -0.000012079 -0.000031311 2 6 0.000028131 -0.000005369 0.000673426 3 6 0.000028021 0.000006056 0.000673065 4 6 0.000319614 0.000012774 -0.000031014 5 1 -0.000006765 -0.000010234 0.000050596 6 1 -0.000006745 0.000010332 0.000050551 7 8 0.000617216 -0.000042560 -0.000449371 8 8 0.000615863 0.000043199 -0.000447659 9 8 0.000783297 0.000000261 -0.001322261 10 6 -0.000209269 -0.000010035 0.000370906 11 6 0.000071625 0.000012997 -0.000318709 12 6 0.000070832 -0.000012821 -0.000317578 13 6 -0.000209282 0.000009650 0.000370084 14 6 -0.001084507 -0.000021156 0.000412688 15 6 -0.001084672 0.000019346 0.000413002 16 1 -0.000017055 -0.000002188 0.000032158 17 1 -0.000007104 -0.000002454 -0.000071304 18 1 -0.000007252 0.000002549 -0.000070868 19 1 -0.000017046 0.000002144 0.000031992 20 1 -0.000153545 0.000017758 0.000008371 21 1 -0.000153562 -0.000017995 0.000008437 22 1 0.000050922 0.000002734 -0.000017615 23 1 0.000051269 -0.000002909 -0.000017588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322261 RMS 0.000340180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25866 NET REACTION COORDINATE UP TO THIS POINT = 5.67458 # 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 1.356474 1.142379 -0.219310 2 6 0 0.003086 0.774192 -0.783379 3 6 0 0.003317 -0.774362 -0.783209 4 6 0 1.356857 -1.142030 -0.219173 5 1 0 -0.089721 1.185559 -1.821243 6 1 0 -0.089450 -1.185986 -1.820976 7 8 0 1.900396 2.210258 0.007937 8 8 0 1.901170 -2.209701 0.008119 9 8 0 2.105647 0.000318 0.078523 10 6 0 -1.151138 1.289364 0.090059 11 6 0 -2.452607 0.762558 -0.531759 12 6 0 -2.452359 -0.763486 -0.531531 13 6 0 -1.150702 -1.289677 0.090418 14 6 0 -1.018210 -0.671955 1.454428 15 6 0 -1.018448 0.672072 1.454244 16 1 0 -1.141213 2.406879 0.127569 17 1 0 -3.320185 1.150295 0.059917 18 1 0 -3.319798 -1.151330 0.060277 19 1 0 -1.140399 -2.407177 0.128246 20 1 0 -0.934498 -1.315398 2.334833 21 1 0 -0.934963 1.315789 2.334470 22 1 0 -2.552117 -1.154224 -1.575652 23 1 0 -2.552472 1.152952 -1.575998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511752 0.000000 3 C 2.413072 1.548554 0.000000 4 C 2.284409 2.413075 1.511750 0.000000 5 H 2.158596 1.120267 2.219789 3.174412 0.000000 6 H 3.174479 2.219790 1.120268 2.158590 2.371545 7 O 1.219778 2.507639 3.623918 3.403653 2.890757 8 O 3.403654 3.623921 2.507637 1.219778 4.340277 9 O 1.397952 2.400524 2.400521 1.397951 3.135849 10 C 2.530895 1.536402 2.520780 3.506757 2.188711 11 C 3.840701 2.468578 2.908078 4.270502 2.724872 12 C 4.270481 2.908108 2.468563 3.840702 3.323280 13 C 3.506673 2.520774 1.536403 2.530909 3.302562 14 C 3.425249 2.853448 2.461915 2.943273 3.878462 15 C 2.943166 2.461893 2.853485 3.425400 3.443111 16 H 2.820944 2.192012 3.501395 4.353773 2.528859 17 H 4.684994 3.449165 3.932027 5.216069 3.738436 18 H 5.216012 3.932041 3.449154 4.685006 4.408465 19 H 4.353679 3.501389 2.192013 2.820919 4.220448 20 H 4.220528 3.868939 3.300667 3.435594 4.923555 21 H 3.435483 3.300643 3.868983 4.220711 4.242799 22 H 4.731927 3.297809 2.702314 4.137664 3.405626 23 H 4.137702 2.702329 3.297744 4.731889 2.475146 6 7 8 9 10 6 H 0.000000 7 O 4.340378 0.000000 8 O 2.890701 4.419959 0.000000 9 O 3.135899 2.220574 2.220574 0.000000 10 C 3.302513 3.188518 4.644002 3.502631 0.000000 11 C 3.323164 4.619062 5.299166 4.661667 1.535579 12 C 2.724796 5.299118 4.619087 4.661650 2.508733 13 C 2.188706 4.643871 3.188595 3.502575 2.579041 14 C 3.443123 4.349454 3.602673 3.479016 2.392895 15 C 3.878464 3.602425 4.349720 3.479056 1.503215 16 H 4.220392 3.050304 5.530205 4.041787 1.118188 17 H 4.408358 5.327353 6.209251 5.546391 2.173710 18 H 3.738377 6.209141 5.327417 5.546357 3.265112 19 H 2.528887 5.530065 3.050339 4.041697 3.696754 20 H 4.242829 5.087368 3.775498 4.008057 3.445392 21 H 4.923566 3.775193 5.087694 4.008126 2.254952 22 H 2.475060 5.801066 4.842945 5.075827 3.272378 23 H 3.405455 4.843013 5.801016 5.075833 2.181305 11 12 13 14 15 11 C 0.000000 12 C 1.526045 0.000000 13 C 2.508731 1.535580 0.000000 14 C 2.839059 2.451365 1.503216 0.000000 15 C 2.451368 2.839054 2.392900 1.344027 0.000000 16 H 2.204145 3.493527 3.696754 3.354833 2.187394 17 H 1.119424 2.183000 3.265126 3.250284 2.733283 18 H 2.183001 1.119424 2.173712 2.733269 3.250254 19 H 3.493526 2.204147 1.118188 2.187392 3.354835 20 H 3.852259 3.290068 2.254951 1.093681 2.175436 21 H 3.290072 3.852250 3.445397 2.175438 1.093681 22 H 2.184873 1.119293 2.181306 3.430282 3.855874 23 H 1.119293 2.184873 3.272360 3.855869 3.430283 16 17 18 19 20 16 H 0.000000 17 H 2.516248 0.000000 18 H 4.172722 2.301625 0.000000 19 H 4.814056 4.172738 2.516257 0.000000 20 H 4.332446 4.116599 3.300027 2.470507 0.000000 21 H 2.470512 3.300040 4.116560 4.332448 2.631187 22 H 4.192024 2.928450 1.807099 2.542854 4.234921 23 H 2.542858 1.807099 2.928464 4.192007 4.899509 21 22 23 21 H 0.000000 22 H 4.899510 0.000000 23 H 4.234927 2.307177 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3082567 0.8899312 0.6635688 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7105671281 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.160020870557 A.U. after 12 cycles Convg = 0.2931D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.05D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.11D-03 Max=2.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.54D-06 Max=5.35D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.15D-07 Max=5.51D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.00D-08 Max=5.47D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224069 -0.000008691 -0.000010375 2 6 0.000024373 -0.000004530 0.000471721 3 6 0.000024335 0.000005014 0.000471446 4 6 0.000223771 0.000009233 -0.000010112 5 1 -0.000003734 -0.000006861 0.000035731 6 1 -0.000003713 0.000006932 0.000035698 7 8 0.000424405 -0.000041445 -0.000350067 8 8 0.000423416 0.000041776 -0.000348538 9 8 0.000456126 0.000000151 -0.000852233 10 6 -0.000154626 -0.000011947 0.000263564 11 6 0.000059803 0.000013031 -0.000223229 12 6 0.000059475 -0.000012876 -0.000222919 13 6 -0.000154577 0.000011704 0.000262933 14 6 -0.000728283 -0.000018188 0.000275440 15 6 -0.000728372 0.000016962 0.000275716 16 1 -0.000012651 -0.000002321 0.000022775 17 1 0.000002987 -0.000003749 -0.000055719 18 1 0.000002860 0.000003758 -0.000055517 19 1 -0.000012638 0.000002290 0.000022659 20 1 -0.000101708 0.000014526 -0.000000610 21 1 -0.000101718 -0.000014700 -0.000000568 22 1 0.000038123 0.000004154 -0.000003955 23 1 0.000038278 -0.000004224 -0.000003843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852233 RMS 0.000229346 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 = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 5.93331 # 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 1.360320 1.142562 -0.219682 2 6 0 0.003143 0.774221 -0.773729 3 6 0 0.003374 -0.774382 -0.773565 4 6 0 1.360698 -1.142204 -0.219538 5 1 0 -0.091233 1.183774 -1.812691 6 1 0 -0.090951 -1.184183 -1.812434 7 8 0 1.907524 2.209942 0.002030 8 8 0 1.908280 -2.209377 0.002241 9 8 0 2.113929 0.000321 0.066404 10 6 0 -1.154022 1.289440 0.095230 11 6 0 -2.451419 0.762635 -0.536586 12 6 0 -2.451176 -0.763561 -0.536358 13 6 0 -1.153588 -1.289758 0.095573 14 6 0 -1.033458 -0.671944 1.460411 15 6 0 -1.033697 0.672033 1.460235 16 1 0 -1.144203 2.406915 0.133147 17 1 0 -3.323427 1.150443 0.048384 18 1 0 -3.323039 -1.151473 0.048759 19 1 0 -1.143390 -2.407219 0.133792 20 1 0 -0.959290 -1.315308 2.341739 21 1 0 -0.959756 1.315657 2.341392 22 1 0 -2.542949 -1.154265 -1.581223 23 1 0 -2.543280 1.152996 -1.581571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511480 0.000000 3 C 2.413040 1.548604 0.000000 4 C 2.284766 2.413042 1.511478 0.000000 5 H 2.155547 1.120751 2.218808 3.171185 0.000000 6 H 3.171244 2.218809 1.120751 2.155543 2.367957 7 O 1.219791 2.507940 3.624021 3.403674 2.888125 8 O 3.403675 3.624022 2.507937 1.219791 4.336531 9 O 1.398029 2.400034 2.400032 1.398029 3.129585 10 C 2.538239 1.536090 2.520662 3.512234 2.186516 11 C 3.843713 2.466019 2.905959 4.273309 2.715931 12 C 4.273300 2.905995 2.466010 3.843713 3.315188 13 C 3.512164 2.520659 1.536091 2.538247 3.299762 14 C 3.441703 2.856102 2.464988 2.962323 3.878747 15 C 2.962235 2.464969 2.856133 3.441833 3.444149 16 H 2.827669 2.191921 3.501387 4.358344 2.528064 17 H 4.691418 3.447243 3.930415 5.221977 3.729851 18 H 5.221925 3.930429 3.447237 4.691424 4.400334 19 H 4.358262 3.501384 2.191921 2.827642 4.217944 20 H 4.240588 3.872796 3.305214 3.460122 4.925263 21 H 3.460031 3.305193 3.872834 4.240748 4.245954 22 H 4.729134 3.294494 2.698219 4.134343 3.395719 23 H 4.134361 2.698212 3.294406 4.729072 2.463107 6 7 8 9 10 6 H 0.000000 7 O 4.336620 0.000000 8 O 2.888078 4.419320 0.000000 9 O 3.129630 2.220174 2.220175 0.000000 10 C 3.299714 3.198293 4.650598 3.513142 0.000000 11 C 3.315072 4.624413 5.303789 4.667668 1.536214 12 C 2.715871 5.303759 4.624428 4.667658 2.509248 13 C 2.186512 4.650490 3.198350 3.513093 2.579198 14 C 3.444158 4.368240 3.625436 3.507313 2.392756 15 C 3.878746 3.625232 4.368466 3.507351 1.502966 16 H 4.217892 3.060887 5.535787 4.051120 1.118161 17 H 4.400230 5.337372 6.217819 5.557693 2.174358 18 H 3.729813 6.217723 5.337418 5.557658 3.265708 19 H 2.528089 5.535667 3.060904 4.051039 3.696875 20 H 4.245981 5.110797 3.807304 4.043847 3.445204 21 H 4.925271 3.807053 5.111079 4.043911 2.254699 22 H 2.463056 5.799249 4.840874 5.072894 3.272813 23 H 3.395530 4.840928 5.799173 5.072877 2.181815 11 12 13 14 15 11 C 0.000000 12 C 1.526197 0.000000 13 C 2.509245 1.536215 0.000000 14 C 2.838420 2.450593 1.502966 0.000000 15 C 2.450600 2.838409 2.392759 1.343977 0.000000 16 H 2.204770 3.494043 3.696875 3.354588 2.187050 17 H 1.119367 2.183153 3.265732 3.249442 2.732227 18 H 2.183154 1.119367 2.174358 2.732195 3.249389 19 H 3.494041 2.204771 1.118161 2.187049 3.354590 20 H 3.850851 3.288403 2.254698 1.093689 2.175341 21 H 3.288411 3.850835 3.445208 2.175343 1.093689 22 H 2.184982 1.119291 2.181817 3.429684 3.855343 23 H 1.119292 2.184982 3.272783 3.855337 3.429687 16 17 18 19 20 16 H 0.000000 17 H 2.516927 0.000000 18 H 4.173316 2.301915 0.000000 19 H 4.814133 4.173346 2.516943 0.000000 20 H 4.332091 4.114432 3.297258 2.470059 0.000000 21 H 2.470062 3.297290 4.114365 4.332092 2.630965 22 H 4.192559 2.928556 1.807039 2.543606 4.233620 23 H 2.543617 1.807039 2.928579 4.192528 4.898358 21 22 23 21 H 0.000000 22 H 4.898358 0.000000 23 H 4.233633 2.307261 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3078454 0.8856834 0.6613710 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4219836428 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.160128328363 A.U. after 11 cycles Convg = 0.9708D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.10D-03 Max=2.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.17D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.10D-07 Max=5.80D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.97D-08 Max=5.43D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.91 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 0.000135675 0.000000094 0.000005172 2 6 0.000024588 -0.000003831 0.000261020 3 6 0.000024569 0.000004111 0.000260851 4 6 0.000135456 0.000000364 0.000005407 5 1 -0.000000375 -0.000003501 0.000020062 6 1 -0.000000354 0.000003543 0.000020040 7 8 0.000224042 -0.000040011 -0.000227106 8 8 0.000223510 0.000040097 -0.000225799 9 8 0.000176000 0.000000080 -0.000409666 10 6 -0.000091935 -0.000014328 0.000149497 11 6 0.000038067 0.000011895 -0.000113752 12 6 0.000037987 -0.000011721 -0.000113922 13 6 -0.000091928 0.000014170 0.000149012 14 6 -0.000388186 -0.000018061 0.000137266 15 6 -0.000388147 0.000017240 0.000137494 16 1 -0.000007187 -0.000002481 0.000012438 17 1 0.000010821 -0.000004370 -0.000034856 18 1 0.000010751 0.000004358 -0.000034825 19 1 -0.000007182 0.000002459 0.000012356 20 1 -0.000054647 0.000013786 -0.000013582 21 1 -0.000054636 -0.000013904 -0.000013547 22 1 0.000021537 0.000004591 0.000008166 23 1 0.000021572 -0.000004578 0.000008275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409666 RMS 0.000121667 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 = 0.25860 NET REACTION COORDINATE UP TO THIS POINT = 6.19192 # 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 1.364073 1.142745 -0.219700 2 6 0 0.003255 0.774247 -0.763938 3 6 0 0.003490 -0.774397 -0.763782 4 6 0 1.364443 -1.142374 -0.219533 5 1 0 -0.092554 1.182005 -1.803995 6 1 0 -0.092242 -1.182394 -1.803753 7 8 0 1.915317 2.209660 -0.005749 8 8 0 1.916047 -2.209080 -0.005468 9 8 0 2.120962 0.000328 0.057175 10 6 0 -1.156936 1.289512 0.100451 11 6 0 -2.450168 0.762716 -0.541356 12 6 0 -2.449927 -0.763628 -0.541154 13 6 0 -1.156510 -1.289840 0.100758 14 6 0 -1.048776 -0.671948 1.466336 15 6 0 -1.049007 0.671982 1.466177 16 1 0 -1.147243 2.406946 0.138769 17 1 0 -3.326552 1.150581 0.036887 18 1 0 -3.326171 -1.151617 0.037218 19 1 0 -1.146443 -2.407261 0.139343 20 1 0 -0.984140 -1.315242 2.348476 21 1 0 -0.984593 1.315507 2.348164 22 1 0 -2.533697 -1.154282 -1.586705 23 1 0 -2.534031 1.153066 -1.587014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511228 0.000000 3 C 2.413015 1.548644 0.000000 4 C 2.285119 2.413016 1.511227 0.000000 5 H 2.152509 1.121234 2.217832 3.167981 0.000000 6 H 3.168019 2.217832 1.121234 2.152507 2.364399 7 O 1.219817 2.508235 3.624126 3.403718 2.884668 8 O 3.403719 3.624126 2.508232 1.219816 4.332279 9 O 1.398091 2.399554 2.399553 1.398090 3.124095 10 C 2.545491 1.535809 2.520557 3.517643 2.184349 11 C 3.846598 2.463525 2.903898 4.276002 2.707102 12 C 4.276001 2.903927 2.463521 3.846597 3.307183 13 C 3.517598 2.520557 1.535809 2.545493 3.296984 14 C 3.457986 2.858735 2.468033 2.981121 3.878990 15 C 2.981066 2.468021 2.858755 3.458070 3.445135 16 H 2.834327 2.191855 3.501389 4.362868 2.527287 17 H 4.697643 3.445367 3.928841 5.227698 3.721367 18 H 5.227666 3.928852 3.445365 4.697645 4.392282 19 H 4.362814 3.501388 2.191855 2.834304 4.215458 20 H 4.260438 3.876600 3.309695 3.484307 4.926884 21 H 3.484251 3.309681 3.876625 4.260542 4.248998 22 H 4.726272 3.291245 2.694222 4.130956 3.385946 23 H 4.130964 2.694211 3.291175 4.726219 2.451270 6 7 8 9 10 6 H 0.000000 7 O 4.332337 0.000000 8 O 2.884638 4.418740 0.000000 9 O 3.124125 2.219774 2.219775 0.000000 10 C 3.296951 3.208846 4.657745 3.522568 0.000000 11 C 3.307100 4.630116 5.308727 4.672761 1.536840 12 C 2.707065 5.308715 4.630121 4.672756 2.509754 13 C 2.184347 4.657678 3.208877 3.522535 2.579352 14 C 3.445141 4.388228 3.649542 3.533402 2.392627 15 C 3.878989 3.649416 4.388372 3.533428 1.502731 16 H 4.215421 3.072308 5.541863 4.059511 1.118133 17 H 4.392208 5.347958 6.226874 5.567665 2.174988 18 H 3.721347 6.226815 5.347981 5.567642 3.266296 19 H 2.527304 5.541786 3.072310 4.059455 3.696993 20 H 4.249016 5.135578 3.840714 4.077063 3.445028 21 H 4.926888 3.840559 5.135758 4.077107 2.254461 22 H 2.451245 5.797349 4.838711 5.069646 3.273239 23 H 3.385806 4.838748 5.797284 5.069627 2.182325 11 12 13 14 15 11 C 0.000000 12 C 1.526344 0.000000 13 C 2.509751 1.536840 0.000000 14 C 2.837778 2.449825 1.502731 0.000000 15 C 2.449831 2.837768 2.392629 1.343930 0.000000 16 H 2.205374 3.494541 3.696993 3.354357 2.186724 17 H 1.119309 2.183300 3.266316 3.248568 2.731142 18 H 2.183301 1.119309 2.174988 2.731114 3.248524 19 H 3.494540 2.205375 1.118133 2.186724 3.354358 20 H 3.849451 3.286757 2.254461 1.093698 2.175251 21 H 3.286764 3.849437 3.445030 2.175252 1.093698 22 H 2.185089 1.119288 2.182327 3.429095 3.854820 23 H 1.119288 2.185089 3.273214 3.854815 3.429098 16 17 18 19 20 16 H 0.000000 17 H 2.517582 0.000000 18 H 4.173896 2.302198 0.000000 19 H 4.814207 4.173921 2.517595 0.000000 20 H 4.331753 4.112252 3.294510 2.469639 0.000000 21 H 2.469640 3.294537 4.112197 4.331754 2.630749 22 H 4.193073 2.928663 1.806973 2.544341 4.232338 23 H 2.544351 1.806973 2.928682 4.193047 4.897222 21 22 23 21 H 0.000000 22 H 4.897222 0.000000 23 H 4.232348 2.307348 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074399 0.8814579 0.6591694 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1373756870 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.160170038367 A.U. after 12 cycles Convg = 0.2395D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.08D-03 Max=2.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.08D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.94D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=3.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=5.22D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.03D-07 Max=6.07D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.94D-08 Max=5.39D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054071 0.000029629 0.000013834 2 6 0.000020941 -0.000000837 0.000048980 3 6 0.000020826 0.000000947 0.000048917 4 6 0.000053826 -0.000028933 0.000013961 5 1 0.000002236 -0.000000267 0.000004164 6 1 0.000002241 0.000000278 0.000004146 7 8 0.000001290 -0.000055435 -0.000057925 8 8 0.000001415 0.000054953 -0.000057007 9 8 -0.000038680 0.000000015 -0.000047374 10 6 -0.000028780 -0.000016559 0.000036053 11 6 0.000012757 0.000010204 -0.000006864 12 6 0.000012747 -0.000010049 -0.000007118 13 6 -0.000028815 0.000016463 0.000035741 14 6 -0.000054170 -0.000018274 0.000004222 15 6 -0.000054108 0.000017827 0.000004386 16 1 -0.000001599 -0.000002592 0.000002163 17 1 0.000016978 -0.000004621 -0.000013371 18 1 0.000017034 0.000004662 -0.000013456 19 1 -0.000001593 0.000002574 0.000002112 20 1 -0.000008826 0.000013495 -0.000026470 21 1 -0.000008806 -0.000013536 -0.000026415 22 1 0.000004518 0.000004677 0.000018657 23 1 0.000004498 -0.000004619 0.000018663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057925 RMS 0.000025748 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 = 0.25723 NET REACTION COORDINATE UP TO THIS POINT = 6.44915 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001415 Calculation of FORWARD path complete. Begining 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 1.385789 1.139785 -0.254607 2 6 0 0.207203 0.697721 -1.050198 3 6 0 0.207432 -0.697999 -1.050072 4 6 0 1.386223 -1.139526 -0.254513 5 1 0 -0.239758 1.354963 -1.800489 6 1 0 -0.239420 -1.355535 -1.800179 7 8 0 1.866451 2.220099 0.046728 8 8 0 1.867327 -2.219634 0.046845 9 8 0 2.073619 0.000284 0.208230 10 6 0 -1.398154 1.361080 0.298574 11 6 0 -2.483863 0.760979 -0.526337 12 6 0 -2.483312 -0.761854 -0.526316 13 6 0 -1.397504 -1.361302 0.298990 14 6 0 -0.928041 -0.703249 1.421350 15 6 0 -0.928277 0.703559 1.421095 16 1 0 -1.239205 2.445451 0.181178 17 1 0 -3.461186 1.127852 -0.102610 18 1 0 -3.460418 -1.129252 -0.102494 19 1 0 -1.238204 -2.445664 0.182059 20 1 0 -0.417643 -1.251318 2.228189 21 1 0 -0.417923 1.252088 2.227651 22 1 0 -2.431033 -1.145412 -1.579666 23 1 0 -2.432098 1.144532 -1.579751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489110 0.000000 3 C 2.323519 1.395720 0.000000 4 C 2.279312 2.323505 1.489096 0.000000 5 H 2.253543 1.093014 2.231089 3.355046 0.000000 6 H 3.355104 2.231100 1.093019 2.253543 2.710499 7 O 1.220212 2.504792 3.531375 3.407117 2.932028 8 O 3.407118 3.531356 2.504766 1.220210 4.542048 9 O 1.409181 2.356600 2.356602 1.409189 3.349899 10 C 2.846984 2.199183 2.938802 3.783080 2.397496 11 C 3.897632 2.742311 3.105799 4.320113 2.648073 12 C 4.319722 3.105428 2.741989 3.897411 3.337359 13 C 3.782675 2.938532 2.199036 2.846873 3.623021 14 C 3.399915 3.059420 2.719790 2.890446 3.884614 15 C 2.890185 2.719676 3.059552 3.400225 3.358123 16 H 2.963995 2.581268 3.672875 4.464836 2.472865 17 H 4.849372 3.813137 4.205969 5.353639 3.648557 18 H 5.353260 4.205642 3.812743 4.849036 4.407626 19 H 4.464466 3.672673 2.581151 2.963816 4.401381 20 H 3.890246 3.864842 3.382879 3.070869 4.801520 21 H 3.070439 3.382661 3.864890 3.890489 4.033390 22 H 4.641771 3.261559 2.728030 4.040731 3.332015 23 H 4.041322 2.728732 3.262300 4.642494 2.213450 6 7 8 9 10 6 H 0.000000 7 O 4.542127 0.000000 8 O 2.931987 4.439733 0.000000 9 O 3.349940 2.235303 2.235317 0.000000 10 C 3.623180 3.385113 4.852654 3.730031 0.000000 11 C 3.337639 4.624140 5.305229 4.678556 1.489753 12 C 2.647685 5.304796 4.624035 4.678251 2.522868 13 C 2.397437 4.852162 3.385179 3.729725 2.722382 14 C 3.358263 4.271386 3.464502 3.313093 2.396474 15 C 3.884713 3.463998 4.271887 3.313157 1.383174 16 H 4.401459 3.116723 5.606390 4.117569 1.102228 17 H 4.407803 5.440498 6.294526 5.657039 2.114579 18 H 3.648036 6.294121 5.440230 5.656675 3.258151 19 H 2.472896 5.605938 3.116680 4.117222 3.811884 20 H 4.033654 4.693250 3.304086 3.442837 3.392556 21 H 4.801560 3.303307 4.693734 3.442798 2.166579 22 H 2.212678 5.695629 4.719681 4.980068 3.298049 23 H 3.332681 4.720148 5.696357 4.980729 2.155003 11 12 13 14 15 11 C 0.000000 12 C 1.522833 0.000000 13 C 2.522978 1.489780 0.000000 14 C 2.891026 2.493132 1.383156 0.000000 15 C 2.493117 2.891017 2.396444 1.406808 0.000000 16 H 2.210700 3.512144 3.811863 3.398406 2.160615 17 H 1.126632 2.169506 3.258213 3.477385 2.986190 18 H 2.169396 1.126652 2.114391 2.986053 3.477392 19 H 3.512271 2.210725 1.102221 2.160568 3.398362 20 H 3.988235 3.477623 2.166572 1.100852 2.175705 21 H 3.477606 3.988249 3.392509 2.175703 1.100853 22 H 2.178674 1.122228 2.155026 3.385349 3.831649 23 H 1.122263 2.178682 3.298371 3.831852 3.385411 16 17 18 19 20 16 H 0.000000 17 H 2.598807 0.000000 18 H 4.218146 2.257105 0.000000 19 H 4.891115 4.218140 2.598489 0.000000 20 H 4.304802 4.511788 3.834770 2.507275 0.000000 21 H 2.507323 3.834970 4.511888 4.304727 2.503407 22 H 4.173167 2.900110 1.800537 2.493425 4.308679 23 H 2.493241 1.800345 2.899970 4.173591 4.929354 21 22 23 21 H 0.000000 22 H 4.929125 0.000000 23 H 4.308686 2.289944 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2557610 0.8560794 0.6498751 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4277925924 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.522433909590E-01 A.U. after 16 cycles Convg = 0.7009D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.21D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.05D-03 Max=1.17D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=2.58D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.46D-04 Max=4.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.00D-05 Max=5.03D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.89D-06 Max=6.93D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.52D-06 Max=1.68D-05 LinEq1: Iter= 8 NonCon= 39 RMS=2.80D-07 Max=2.14D-06 LinEq1: Iter= 9 NonCon= 7 RMS=3.82D-08 Max=3.62D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.77D-09 Max=7.47D-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 0.000891764 0.000020730 0.000140017 2 6 0.005574677 -0.001798461 -0.006363932 3 6 0.005572391 0.001811938 -0.006365013 4 6 0.000897349 -0.000020858 0.000149167 5 1 -0.000383248 -0.000033955 0.000801345 6 1 -0.000373276 0.000035665 0.000798112 7 8 -0.000267997 0.000061433 0.000085250 8 8 -0.000265261 -0.000062070 0.000088360 9 8 0.000558184 -0.000005446 0.001037480 10 6 -0.006284516 0.002247885 0.005972103 11 6 0.000191133 0.000000737 0.000070483 12 6 0.000157641 -0.000005345 0.000138488 13 6 -0.006296171 -0.002245819 0.005946667 14 6 -0.000282026 -0.001892068 -0.000939958 15 6 -0.000291622 0.001907411 -0.000955326 16 1 -0.000216343 0.000038186 0.000141725 17 1 -0.000105185 -0.000103431 -0.000193037 18 1 -0.000111152 0.000096439 -0.000225271 19 1 -0.000218232 -0.000043835 0.000135559 20 1 0.000400461 0.000149795 -0.000278243 21 1 0.000398487 -0.000149700 -0.000277934 22 1 0.000219214 -0.000023282 0.000043415 23 1 0.000233729 0.000014052 0.000050544 ------------------------------------------------------------------- Cartesian Forces: Max 0.006365013 RMS 0.002169766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 0.25877 # 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 1.387593 1.139680 -0.254600 2 6 0 0.219364 0.692656 -1.063034 3 6 0 0.219594 -0.692912 -1.062910 4 6 0 1.388030 -1.139418 -0.254492 5 1 0 -0.252767 1.360288 -1.787504 6 1 0 -0.252311 -1.360834 -1.787258 7 8 0 1.866117 2.220359 0.046963 8 8 0 1.866996 -2.219896 0.047086 9 8 0 2.074533 0.000282 0.209989 10 6 0 -1.411235 1.365492 0.311547 11 6 0 -2.483554 0.760933 -0.526112 12 6 0 -2.483067 -0.761831 -0.526044 13 6 0 -1.410610 -1.365710 0.311947 14 6 0 -0.928844 -0.707481 1.418916 15 6 0 -0.929089 0.707799 1.418664 16 1 0 -1.245273 2.447554 0.184914 17 1 0 -3.464476 1.126029 -0.108083 18 1 0 -3.463870 -1.127495 -0.108225 19 1 0 -1.244285 -2.447766 0.185721 20 1 0 -0.406684 -1.248715 2.222841 21 1 0 -0.407011 1.249493 2.222333 22 1 0 -2.425682 -1.145919 -1.578785 23 1 0 -2.426642 1.144972 -1.578896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489347 0.000000 3 C 2.318616 1.385568 0.000000 4 C 2.279098 2.318623 1.489346 0.000000 5 H 2.255935 1.092473 2.227956 3.360188 0.000000 6 H 3.360193 2.227959 1.092471 2.255906 2.721122 7 O 1.219751 2.505547 3.525621 3.406985 2.931665 8 O 3.406992 3.525623 2.505535 1.219751 4.547178 9 O 1.409240 2.354065 2.354058 1.409235 3.354984 10 C 2.864428 2.236299 2.964078 3.798797 2.397518 11 C 3.899096 2.756576 3.115899 4.321374 2.631872 12 C 4.321045 3.115609 2.756328 3.898936 3.326997 13 C 3.798407 2.963825 2.236169 2.864340 3.630339 14 C 3.402725 3.072270 2.734700 2.890462 3.874775 15 C 2.890216 2.734592 3.072405 3.403043 3.341058 16 H 2.972489 2.604266 3.683127 4.471435 2.461230 17 H 4.854300 3.830199 4.218129 5.357285 3.631861 18 H 5.357070 4.217916 3.829907 4.854118 4.395477 19 H 4.471067 3.682921 2.604138 2.972314 4.402045 20 H 3.880924 3.867535 3.390767 3.061066 4.786800 21 H 3.060696 3.390582 3.867608 3.881202 4.014332 22 H 4.638804 3.262304 2.732916 4.037102 3.323582 23 H 4.037596 2.733506 3.262916 4.639419 2.194451 6 7 8 9 10 6 H 0.000000 7 O 4.547203 0.000000 8 O 2.931597 4.440256 0.000000 9 O 3.354971 2.235791 2.235799 0.000000 10 C 3.630557 3.397328 4.865362 3.744955 0.000000 11 C 3.327286 4.623633 5.304826 4.679380 1.488971 12 C 2.631679 5.304450 4.623578 4.679132 2.525052 13 C 2.397569 4.864879 3.397422 3.744669 2.731203 14 C 3.341275 4.273911 3.462085 3.314017 2.399206 15 C 3.874946 3.461586 4.274426 3.314094 1.375039 16 H 4.402188 3.122723 5.611623 4.124426 1.102015 17 H 4.395694 5.443971 6.296339 5.661193 2.109321 18 H 3.631488 6.296107 5.443858 5.661011 3.256456 19 H 2.461317 5.611172 3.122693 4.124086 3.818984 20 H 4.014635 4.683433 3.293436 3.430452 3.390611 21 H 4.786916 3.292708 4.683959 3.430469 2.161718 22 H 2.193899 5.691610 4.714230 4.976488 3.302976 23 H 3.324184 4.714622 5.692230 4.977048 2.157188 11 12 13 14 15 11 C 0.000000 12 C 1.522764 0.000000 13 C 2.525107 1.488981 0.000000 14 C 2.890762 2.490268 1.375044 0.000000 15 C 2.490249 2.890770 2.399193 1.415280 0.000000 16 H 2.209884 3.512513 3.818961 3.402519 2.156121 17 H 1.127055 2.168380 3.256311 3.481798 2.988990 18 H 2.168365 1.127057 2.109305 2.989135 3.482069 19 H 3.512584 2.209879 1.102017 2.156123 3.402512 20 H 3.988586 3.479194 2.161729 1.100854 2.178888 21 H 3.479177 3.988610 3.390586 2.178884 1.100855 22 H 2.178888 1.122087 2.157209 3.379197 3.828938 23 H 1.122087 2.178894 3.303201 3.829082 3.379224 16 17 18 19 20 16 H 0.000000 17 H 2.599450 0.000000 18 H 4.217710 2.253524 0.000000 19 H 4.895320 4.217532 2.599245 0.000000 20 H 4.303346 4.519149 3.846420 2.507819 0.000000 21 H 2.507810 3.846320 4.519509 4.303317 2.498208 22 H 4.173374 2.898932 1.800200 2.490781 4.305727 23 H 2.490659 1.800209 2.898762 4.173681 4.925766 21 22 23 21 H 0.000000 22 H 4.925600 0.000000 23 H 4.305715 2.290891 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2531669 0.8536072 0.6486044 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1719646621 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.540868429960E-01 A.U. after 13 cycles Convg = 0.9196D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.92D-03 Max=1.41D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.57D-03 Max=2.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.91D-04 Max=3.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.39D-05 Max=5.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.91D-06 Max=9.34D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.83D-06 Max=1.78D-05 LinEq1: Iter= 8 NonCon= 35 RMS=2.39D-07 Max=1.51D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.18D-08 Max=2.82D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.76D-09 Max=5.62D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001587682 -0.000079185 -0.000112215 2 6 0.009025357 -0.002640977 -0.010073174 3 6 0.009028683 0.002647944 -0.010075757 4 6 0.001586997 0.000080601 -0.000109857 5 1 -0.000616863 0.000106495 0.001014768 6 1 -0.000616684 -0.000107410 0.001012136 7 8 -0.000369938 0.000306286 0.000300298 8 8 -0.000369553 -0.000305930 0.000303148 9 8 0.000985005 0.000000615 0.001962891 10 6 -0.010114943 0.003591440 0.009284936 11 6 0.000066739 0.000006622 0.000339681 12 6 0.000050179 -0.000014102 0.000344141 13 6 -0.010124224 -0.003591711 0.009287158 14 6 -0.000382769 -0.002570732 -0.001316309 15 6 -0.000384326 0.002569819 -0.001312017 16 1 -0.000490543 0.000149959 0.000305270 17 1 -0.000230285 -0.000118824 -0.000419850 18 1 -0.000231413 0.000119307 -0.000420616 19 1 -0.000490148 -0.000149424 0.000304478 20 1 0.000669817 0.000196809 -0.000390844 21 1 0.000668950 -0.000196643 -0.000389599 22 1 0.000375786 -0.000032219 0.000081008 23 1 0.000376494 0.000031261 0.000080326 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124224 RMS 0.003439710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25868 NET REACTION COORDINATE UP TO THIS POINT = 0.51746 # 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 1.389897 1.139528 -0.254997 2 6 0 0.231611 0.688660 -1.076234 3 6 0 0.231843 -0.688909 -1.076116 4 6 0 1.390333 -1.139264 -0.254888 5 1 0 -0.263863 1.365192 -1.775708 6 1 0 -0.263394 -1.365736 -1.775474 7 8 0 1.865760 2.220724 0.047347 8 8 0 1.866638 -2.220260 0.047472 9 8 0 2.075518 0.000282 0.212101 10 6 0 -1.424676 1.370122 0.324097 11 6 0 -2.483673 0.760924 -0.525600 12 6 0 -2.483201 -0.761829 -0.525527 13 6 0 -1.424061 -1.370341 0.324499 14 6 0 -0.929405 -0.711009 1.417014 15 6 0 -0.929652 0.711326 1.416766 16 1 0 -1.254103 2.450463 0.190554 17 1 0 -3.468808 1.124316 -0.115106 18 1 0 -3.468219 -1.125778 -0.115248 19 1 0 -1.253109 -2.450673 0.191353 20 1 0 -0.395735 -1.246181 2.217450 21 1 0 -0.396074 1.246958 2.216955 22 1 0 -2.419474 -1.146271 -1.577690 23 1 0 -2.420421 1.145312 -1.577811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489745 0.000000 3 C 2.314846 1.377569 0.000000 4 C 2.278792 2.314855 1.489743 0.000000 5 H 2.257965 1.091995 2.225867 3.364752 0.000000 6 H 3.364754 2.225872 1.091996 2.257939 2.730928 7 O 1.219361 2.506012 3.521054 3.406889 2.930999 8 O 3.406897 3.521057 2.506001 1.219361 4.551756 9 O 1.409304 2.352374 2.352366 1.409299 3.359623 10 C 2.882767 2.273456 2.990695 3.815300 2.399310 11 C 3.901425 2.771495 3.127157 4.323416 2.618295 12 C 4.323104 3.126883 2.771268 3.901278 3.318528 13 C 3.814921 2.990449 2.273344 2.882690 3.638691 14 C 3.405771 3.085987 2.750397 2.891340 3.866139 15 C 2.891100 2.750289 3.086129 3.406089 3.326064 16 H 2.984594 2.629838 3.697046 4.480804 2.454501 17 H 4.860742 3.847942 4.231565 5.362330 3.617636 18 H 5.362130 4.231361 3.847672 4.860578 4.385197 19 H 4.480430 3.696833 2.629709 2.984411 4.405537 20 H 3.872090 3.871114 3.398821 3.051872 4.773046 21 H 3.051521 3.398644 3.871199 3.872379 3.996601 22 H 4.635267 3.262925 2.736830 4.032925 3.315617 23 H 4.033410 2.737404 3.263521 4.635867 2.176753 6 7 8 9 10 6 H 0.000000 7 O 4.551776 0.000000 8 O 2.930936 4.440984 0.000000 9 O 3.359609 2.236404 2.236413 0.000000 10 C 3.638914 3.409850 4.878536 3.760367 0.000000 11 C 3.318811 4.623511 5.304817 4.680705 1.488147 12 C 2.618132 5.304457 4.623468 4.680473 2.527360 13 C 2.399387 4.878061 3.409958 3.760093 2.740463 14 C 3.326293 4.275979 3.459963 3.314712 2.402263 15 C 3.866327 3.459468 4.276494 3.314793 1.368570 16 H 4.405695 3.131586 5.619177 4.134032 1.101847 17 H 4.385414 5.448496 6.299175 5.666574 2.105183 18 H 3.617297 6.298956 5.448401 5.666409 3.255551 19 H 2.454594 5.618721 3.131551 4.133687 3.826948 20 H 3.996905 4.673664 3.282677 3.417921 3.389475 21 H 4.773182 3.281967 4.674198 3.417954 2.157801 22 H 2.176227 5.686882 4.708011 4.972212 3.307363 23 H 3.316202 4.708396 5.687486 4.972760 2.158541 11 12 13 14 15 11 C 0.000000 12 C 1.522752 0.000000 13 C 2.527397 1.488156 0.000000 14 C 2.890689 2.488037 1.368573 0.000000 15 C 2.488016 2.890709 2.402254 1.422335 0.000000 16 H 2.208906 3.513157 3.826927 3.406544 2.152547 17 H 1.127408 2.167350 3.255388 3.487746 2.994077 18 H 2.167340 1.127408 2.105177 2.994234 3.488028 19 H 3.513212 2.208900 1.101848 2.152547 3.406537 20 H 3.989019 3.480809 2.157807 1.100867 2.181283 21 H 3.480791 3.989052 3.389455 2.181281 1.100869 22 H 2.179084 1.122009 2.158559 3.373131 3.825833 23 H 1.122008 2.179088 3.307571 3.825968 3.373162 16 17 18 19 20 16 H 0.000000 17 H 2.599426 0.000000 18 H 4.217265 2.250094 0.000000 19 H 4.901136 4.217082 2.599243 0.000000 20 H 4.302357 4.528117 3.859551 2.508179 0.000000 21 H 2.508174 3.859435 4.528480 4.302331 2.493139 22 H 4.173880 2.897554 1.799729 2.488249 4.302161 23 H 2.488138 1.799739 2.897381 4.174166 4.921645 21 22 23 21 H 0.000000 22 H 4.921487 0.000000 23 H 4.302158 2.291583 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2502131 0.8508517 0.6471862 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8682400482 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.565018749041E-01 A.U. after 13 cycles Convg = 0.6920D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.09D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.09D-02 Max=4.28D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.64D-03 Max=1.45D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.48D-03 Max=1.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.18D-04 Max=2.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.62D-05 Max=5.59D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.95D-06 Max=8.39D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.59D-06 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 33 RMS=2.28D-07 Max=2.68D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.79D-08 Max=4.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002292454 -0.000171951 -0.000577553 2 6 0.010511534 -0.002390874 -0.011787002 3 6 0.010513697 0.002395238 -0.011791692 4 6 0.002291839 0.000173454 -0.000576583 5 1 -0.000570751 0.000146728 0.000967275 6 1 -0.000569983 -0.000146533 0.000966351 7 8 -0.000451286 0.000458493 0.000530454 8 8 -0.000451398 -0.000457553 0.000533346 9 8 0.001176956 0.000000862 0.002694437 10 6 -0.011918233 0.004202403 0.010504809 11 6 -0.000329401 0.000025536 0.000597121 12 6 -0.000340224 -0.000030415 0.000601096 13 6 -0.011926302 -0.004204188 0.010506701 14 6 -0.000270539 -0.002439517 -0.001185048 15 6 -0.000271869 0.002438760 -0.001182657 16 1 -0.000770676 0.000249573 0.000505591 17 1 -0.000337667 -0.000141385 -0.000581086 18 1 -0.000338794 0.000141590 -0.000580960 19 1 -0.000770379 -0.000249483 0.000505102 20 1 0.000765413 0.000207078 -0.000432147 21 1 0.000764791 -0.000207071 -0.000431335 22 1 0.000499871 -0.000019632 0.000107228 23 1 0.000500947 0.000018888 0.000106549 ------------------------------------------------------------------- Cartesian Forces: Max 0.011926302 RMS 0.003984330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25869 NET REACTION COORDINATE UP TO THIS POINT = 0.77614 # 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 1.392797 1.139306 -0.255950 2 6 0 0.243869 0.685652 -1.089644 3 6 0 0.244104 -0.685897 -1.089532 4 6 0 1.393232 -1.139040 -0.255840 5 1 0 -0.272275 1.369515 -1.765962 6 1 0 -0.271795 -1.370057 -1.765738 7 8 0 1.865372 2.221158 0.047895 8 8 0 1.866251 -2.220694 0.048022 9 8 0 2.076528 0.000283 0.214602 10 6 0 -1.438378 1.374810 0.336261 11 6 0 -2.484301 0.760937 -0.524825 12 6 0 -2.483839 -0.761846 -0.524748 13 6 0 -1.437772 -1.375032 0.336665 14 6 0 -0.929726 -0.713827 1.415593 15 6 0 -0.929975 0.714142 1.415346 16 1 0 -1.265964 2.454198 0.198494 17 1 0 -3.474161 1.122577 -0.123500 18 1 0 -3.473586 -1.124037 -0.123638 19 1 0 -1.264967 -2.454408 0.199287 20 1 0 -0.385111 -1.243792 2.212145 21 1 0 -0.385457 1.244569 2.211660 22 1 0 -2.412285 -1.146392 -1.576366 23 1 0 -2.413218 1.145424 -1.576496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490263 0.000000 3 C 2.312082 1.371549 0.000000 4 C 2.278346 2.312091 1.490261 0.000000 5 H 2.259557 1.091550 2.224618 3.368565 0.000000 6 H 3.368565 2.224624 1.091550 2.259530 2.739572 7 O 1.219038 2.506201 3.517559 3.406773 2.930001 8 O 3.406781 3.517563 2.506191 1.219038 4.555594 9 O 1.409355 2.351473 2.351464 1.409350 3.363674 10 C 2.902021 2.310432 3.018301 3.832498 2.403990 11 C 3.904785 2.787041 3.139492 4.326376 2.608419 12 C 4.326076 3.139227 2.786829 3.904647 3.312753 13 C 3.832128 3.018061 2.310335 2.901954 3.648557 14 C 3.409145 3.100335 2.766641 2.893204 3.859385 15 C 2.892968 2.766531 3.100481 3.409464 3.314032 16 H 3.000745 2.658317 3.714770 4.493229 2.454189 17 H 4.868789 3.866276 4.246091 5.368794 3.607040 18 H 5.368604 4.245893 3.866022 4.868636 4.377605 19 H 4.492853 3.714553 2.658191 3.000559 4.412486 20 H 3.864144 3.875588 3.407085 3.043753 4.761034 21 H 3.043413 3.406911 3.875682 3.864439 3.981193 22 H 4.631044 3.263195 2.739611 4.028127 3.308381 23 H 4.028601 2.740169 3.263775 4.631627 2.160961 6 7 8 9 10 6 H 0.000000 7 O 4.555609 0.000000 8 O 2.929941 4.441852 0.000000 9 O 3.363659 2.237111 2.237119 0.000000 10 C 3.648782 3.422605 4.891963 3.776068 0.000000 11 C 3.313032 4.623841 5.305240 4.682574 1.487368 12 C 2.608278 5.304891 4.623806 4.682352 2.529748 13 C 2.404085 4.891496 3.422722 3.775804 2.749842 14 C 3.314269 4.277536 3.458090 3.315101 2.405429 15 C 3.859584 3.457598 4.278050 3.315183 1.363591 16 H 4.412653 3.143606 5.629212 4.146591 1.101719 17 H 4.377821 5.454070 6.302927 5.673095 2.102241 18 H 3.606727 6.302716 5.453987 5.672941 3.255428 19 H 2.454288 5.628753 3.143569 4.146243 3.835589 20 H 3.981500 4.664176 3.272063 3.405521 3.389010 21 H 4.761185 3.271366 4.664715 3.405563 2.154698 22 H 2.160460 5.681283 4.700919 4.967079 3.311057 23 H 3.308950 4.701296 5.681871 4.967615 2.159066 11 12 13 14 15 11 C 0.000000 12 C 1.522783 0.000000 13 C 2.529773 1.487376 0.000000 14 C 2.890822 2.486462 1.363594 0.000000 15 C 2.486440 2.890848 2.405423 1.427969 0.000000 16 H 2.207865 3.514149 3.835572 3.410391 2.149747 17 H 1.127684 2.166285 3.255255 3.495045 3.001292 18 H 2.166278 1.127683 2.102241 3.001454 3.495330 19 H 3.514193 2.207859 1.101720 2.149746 3.410386 20 H 3.989554 3.482458 2.154703 1.100893 2.182950 21 H 3.482441 3.989591 3.388994 2.182949 1.100894 22 H 2.179181 1.122005 2.159083 3.367033 3.822195 23 H 1.122004 2.179184 3.311250 3.822323 3.367066 16 17 18 19 20 16 H 0.000000 17 H 2.598659 0.000000 18 H 4.216767 2.246614 0.000000 19 H 4.908606 4.216581 2.598493 0.000000 20 H 4.301840 4.538411 3.874132 2.508254 0.000000 21 H 2.508253 3.874009 4.538772 4.301815 2.488361 22 H 4.174737 2.895967 1.799243 2.485998 4.297876 23 H 2.485893 1.799255 2.895795 4.175006 4.916846 21 22 23 21 H 0.000000 22 H 4.916693 0.000000 23 H 4.297879 2.291817 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469775 0.8478076 0.6456329 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5189410872 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.591062128865E-01 A.U. after 13 cycles Convg = 0.5514D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.02D-02 Max=4.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.32D-03 Max=1.37D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.33D-03 Max=1.62D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.42D-04 Max=2.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.81D-05 Max=4.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.84D-06 Max=6.46D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.41D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 29 RMS=2.27D-07 Max=3.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.82D-08 Max=3.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.85D-09 Max=6.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002867701 -0.000236973 -0.001132327 2 6 0.010733146 -0.001796314 -0.012062319 3 6 0.010735172 0.001799759 -0.012066837 4 6 0.002867286 0.000238559 -0.001132265 5 1 -0.000394855 0.000146341 0.000767199 6 1 -0.000394319 -0.000146218 0.000766466 7 8 -0.000482894 0.000546589 0.000749843 8 8 -0.000483192 -0.000545503 0.000752826 9 8 0.001198149 0.000000901 0.003198346 10 6 -0.012284319 0.004194012 0.010439188 11 6 -0.000825938 0.000042648 0.000834804 12 6 -0.000834089 -0.000046005 0.000838631 13 6 -0.012290554 -0.004196333 0.010441026 14 6 -0.000107336 -0.001968775 -0.000902317 15 6 -0.000108156 0.001967730 -0.000900613 16 1 -0.001012826 0.000319506 0.000688598 17 1 -0.000411573 -0.000139134 -0.000691440 18 1 -0.000412298 0.000139359 -0.000690943 19 1 -0.001012623 -0.000319569 0.000688279 20 1 0.000749798 0.000191021 -0.000423106 21 1 0.000749361 -0.000191040 -0.000422503 22 1 0.000576632 0.000001967 0.000130069 23 1 0.000577728 -0.000002529 0.000129398 ------------------------------------------------------------------- Cartesian Forces: Max 0.012290554 RMS 0.004058718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25868 NET REACTION COORDINATE UP TO THIS POINT = 1.03482 # 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 1.396317 1.139029 -0.257536 2 6 0 0.256089 0.683438 -1.103084 3 6 0 0.256325 -0.683679 -1.102977 4 6 0 1.396752 -1.138762 -0.257427 5 1 0 -0.277776 1.373234 -1.758669 6 1 0 -0.277289 -1.373774 -1.758452 7 8 0 1.864971 2.221645 0.048623 8 8 0 1.865849 -2.221180 0.048753 9 8 0 2.077525 0.000284 0.217476 10 6 0 -1.452196 1.379351 0.348043 11 6 0 -2.485503 0.760962 -0.523786 12 6 0 -2.485049 -0.761875 -0.523705 13 6 0 -1.451597 -1.379576 0.348449 14 6 0 -0.929844 -0.716024 1.414540 15 6 0 -0.930093 0.716338 1.414295 16 1 0 -1.280917 2.458640 0.208786 17 1 0 -3.480429 1.120993 -0.133140 18 1 0 -3.479861 -1.122450 -0.133270 19 1 0 -1.279917 -2.458851 0.209575 20 1 0 -0.375066 -1.241626 2.207015 21 1 0 -0.375418 1.242403 2.206535 22 1 0 -2.404215 -1.146235 -1.574786 23 1 0 -2.405132 1.145260 -1.574925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490850 0.000000 3 C 2.310112 1.367117 0.000000 4 C 2.277791 2.310121 1.490848 0.000000 5 H 2.260716 1.091157 2.223981 3.371631 0.000000 6 H 3.371630 2.223987 1.091157 2.260691 2.747008 7 O 1.218781 2.506195 3.514944 3.406645 2.928731 8 O 3.406652 3.514948 2.506184 1.218781 4.558697 9 O 1.409405 2.351214 2.351206 1.409400 3.367133 10 C 2.922073 2.346977 3.046407 3.850194 2.411956 11 C 3.909264 2.803198 3.152788 4.330335 2.602665 12 C 4.330045 3.152530 2.802999 3.909134 3.309967 13 C 3.849831 3.046171 2.346893 2.922014 3.660022 14 C 3.412929 3.115022 2.783152 2.896072 3.854795 15 C 2.895837 2.783039 3.115172 3.413248 3.305258 16 H 3.020995 2.689745 3.736041 4.508721 2.460746 17 H 4.878365 3.885075 4.261544 5.376693 3.600410 18 H 5.376508 4.261348 3.884834 4.878221 4.373066 19 H 4.508344 3.735822 2.689622 3.020809 4.423025 20 H 3.857373 3.880847 3.415553 3.037004 4.751168 21 H 3.036672 3.415380 3.880948 3.857673 3.968563 22 H 4.626188 3.263038 2.741356 4.022790 3.302011 23 H 4.023253 2.741899 3.263604 4.626757 2.147412 6 7 8 9 10 6 H 0.000000 7 O 4.558710 0.000000 8 O 2.928673 4.442825 0.000000 9 O 3.367117 2.237887 2.237895 0.000000 10 C 3.660250 3.435507 4.905387 3.791808 0.000000 11 C 3.310243 4.624702 5.306151 4.685010 1.486678 12 C 2.602542 5.305811 4.624672 4.684797 2.532110 13 C 2.412066 4.904927 3.435631 3.791552 2.758927 14 C 3.305502 4.278624 3.456410 3.315166 2.408499 15 C 3.855003 3.455922 4.279137 3.315249 1.359806 16 H 4.423199 3.158865 5.641671 4.162057 1.101632 17 H 4.373283 5.460565 6.307606 5.680649 2.100479 18 H 3.600118 6.307399 5.460490 5.680501 3.256086 19 H 2.460851 5.641212 3.158828 4.161709 3.844561 20 H 3.968873 4.655176 3.261797 3.393495 3.389027 21 H 4.751330 3.261111 4.655717 3.393545 2.152255 22 H 2.146932 5.674858 4.693062 4.961118 3.313939 23 H 3.302564 4.693430 5.675432 4.961641 2.158863 11 12 13 14 15 11 C 0.000000 12 C 1.522838 0.000000 13 C 2.532126 1.486685 0.000000 14 C 2.891137 2.485470 1.359808 0.000000 15 C 2.485448 2.891167 2.408495 1.432362 0.000000 16 H 2.206762 3.515423 3.844546 3.414028 2.147544 17 H 1.127876 2.165298 3.255907 3.503631 3.010401 18 H 2.165293 1.127876 2.100482 3.010562 3.503914 19 H 3.515459 2.206755 1.101633 2.147543 3.414023 20 H 3.990185 3.484110 2.152258 1.100932 2.184052 21 H 3.484092 3.990224 3.389014 2.184051 1.100933 22 H 2.179130 1.122069 2.158880 3.360792 3.817960 23 H 1.122068 2.179132 3.314120 3.818083 3.360826 16 17 18 19 20 16 H 0.000000 17 H 2.596934 0.000000 18 H 4.216226 2.243443 0.000000 19 H 4.917491 4.216040 2.596779 0.000000 20 H 4.301796 4.549898 3.889844 2.508019 0.000000 21 H 2.508020 3.889719 4.550251 4.301773 2.484028 22 H 4.175889 2.894288 1.798764 2.484140 4.292850 23 H 2.484039 1.798776 2.894118 4.176142 4.911360 21 22 23 21 H 0.000000 22 H 4.911211 0.000000 23 H 4.292857 2.291495 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2435655 0.8444976 0.6439616 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1309194259 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.616754696233E-01 A.U. after 13 cycles Convg = 0.3640D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.93D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.95D-02 Max=4.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.01D-03 Max=1.26D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.40D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=2.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.91D-05 Max=3.83D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.60D-06 Max=5.55D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.28D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 28 RMS=2.21D-07 Max=2.94D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.55D-08 Max=2.59D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.14D-09 Max=5.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003267413 -0.000263420 -0.001637593 2 6 0.010269093 -0.001241546 -0.011479663 3 6 0.010270837 0.001244361 -0.011483607 4 6 0.003267261 0.000265002 -0.001638045 5 1 -0.000189633 0.000126157 0.000519989 6 1 -0.000189213 -0.000126034 0.000519374 7 8 -0.000464121 0.000569034 0.000925611 8 8 -0.000464458 -0.000567983 0.000928650 9 8 0.001106213 0.000000833 0.003453570 10 6 -0.011803348 0.003784445 0.009737028 11 6 -0.001303739 0.000048767 0.001013042 12 6 -0.001310217 -0.000051078 0.001016887 13 6 -0.011807985 -0.003786924 0.009738431 14 6 0.000029286 -0.001461375 -0.000650030 15 6 0.000028770 0.001460153 -0.000648794 16 1 -0.001184600 0.000349327 0.000823347 17 1 -0.000445509 -0.000117080 -0.000744366 18 1 -0.000446008 0.000117309 -0.000743703 19 1 -0.001184482 -0.000349488 0.000823115 20 1 0.000670068 0.000161108 -0.000385587 21 1 0.000669752 -0.000161148 -0.000385137 22 1 0.000606778 0.000025478 0.000149067 23 1 0.000607841 -0.000025897 0.000148412 ------------------------------------------------------------------- Cartesian Forces: Max 0.011807985 RMS 0.003876268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25869 NET REACTION COORDINATE UP TO THIS POINT = 1.29351 # 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 1.400436 1.138721 -0.259759 2 6 0 0.268249 0.681807 -1.116400 3 6 0 0.268487 -0.682045 -1.116298 4 6 0 1.400871 -1.138452 -0.259651 5 1 0 -0.280451 1.376342 -1.753931 6 1 0 -0.279958 -1.376880 -1.753722 7 8 0 1.864583 2.222161 0.049530 8 8 0 1.865461 -2.221694 0.049663 9 8 0 2.078478 0.000285 0.220658 10 6 0 -1.466020 1.383568 0.359457 11 6 0 -2.487310 0.760988 -0.522498 12 6 0 -2.486863 -0.761903 -0.522412 13 6 0 -1.465425 -1.383796 0.359865 14 6 0 -0.929808 -0.717718 1.413743 15 6 0 -0.930058 0.718031 1.413500 16 1 0 -1.298741 2.463571 0.221254 17 1 0 -3.487414 1.119725 -0.143747 18 1 0 -3.486852 -1.121178 -0.143867 19 1 0 -1.297740 -2.463784 0.222041 20 1 0 -0.365834 -1.239745 2.202144 21 1 0 -0.366189 1.240522 2.201670 22 1 0 -2.395470 -1.145785 -1.572929 23 1 0 -2.396373 1.144805 -1.573078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491460 0.000000 3 C 2.308713 1.363852 0.000000 4 C 2.277173 2.308721 1.491457 0.000000 5 H 2.261503 1.090824 2.223706 3.374004 0.000000 6 H 3.374003 2.223713 1.090824 2.261478 2.753222 7 O 1.218579 2.506066 3.512989 3.406514 2.927294 8 O 3.406521 3.512991 2.506054 1.218579 4.561114 9 O 1.409461 2.351410 2.351402 1.409457 3.370027 10 C 2.942779 2.382921 3.074594 3.868196 2.423228 11 C 3.914879 2.819946 3.166916 4.335309 2.601022 12 C 4.335026 3.166664 2.819758 3.914755 3.310134 13 C 3.867840 3.074361 2.382847 2.942728 3.672963 14 C 3.417165 3.129798 2.799695 2.899884 3.852391 15 C 2.899651 2.799580 3.129952 3.417483 3.299694 16 H 3.045021 2.723869 3.760339 4.527001 2.473932 17 H 4.889264 3.904207 4.277736 5.385919 3.597660 18 H 5.385737 4.277542 3.903977 4.889125 4.371604 19 H 4.526625 3.760118 2.723750 3.044837 4.436881 20 H 3.851984 3.886793 3.424244 3.031821 4.743600 21 H 3.031495 3.424072 3.886900 3.852287 3.958861 22 H 4.620853 3.262501 2.742305 4.017083 3.296542 23 H 4.017536 2.742833 3.263052 4.621408 2.136221 6 7 8 9 10 6 H 0.000000 7 O 4.561126 0.000000 8 O 2.927240 4.443855 0.000000 9 O 3.370012 2.238698 2.238706 0.000000 10 C 3.673193 3.448508 4.918603 3.807388 0.000000 11 C 3.310407 4.626144 5.307577 4.688002 1.486097 12 C 2.600914 5.307244 4.626120 4.687795 2.534336 13 C 2.423351 4.918149 3.448638 3.807139 2.767364 14 C 3.299945 4.279321 3.454879 3.314931 2.411317 15 C 3.852606 3.454394 4.279832 3.315014 1.356908 16 H 4.437061 3.177166 5.656264 4.180118 1.101584 17 H 4.371823 5.467778 6.313142 5.689033 2.099729 18 H 3.597387 6.312938 5.467710 5.688889 3.257431 19 H 2.474041 5.655805 3.177131 4.179771 3.853482 20 H 3.959174 4.646859 3.252088 3.382103 3.389348 21 H 4.743770 3.251410 4.647401 3.382158 2.150311 22 H 2.135763 5.667758 4.684648 4.954457 3.315965 23 H 3.297081 4.685007 5.668318 4.954968 2.158067 11 12 13 14 15 11 C 0.000000 12 C 1.522890 0.000000 13 C 2.534345 1.486102 0.000000 14 C 2.891610 2.484968 1.356910 0.000000 15 C 2.484947 2.891643 2.411315 1.435749 0.000000 16 H 2.205596 3.516867 3.853469 3.417417 2.145760 17 H 1.127987 2.164489 3.257251 3.513306 3.021001 18 H 2.164485 1.127986 2.099734 3.021159 3.513585 19 H 3.516897 2.205589 1.101585 2.145758 3.417413 20 H 3.990898 3.485729 2.150313 1.100980 2.184765 21 H 3.485713 3.990938 3.389337 2.184765 1.100980 22 H 2.178904 1.122188 2.158084 3.354343 3.813135 23 H 1.122187 2.178904 3.316135 3.813254 3.354379 16 17 18 19 20 16 H 0.000000 17 H 2.594116 0.000000 18 H 4.215634 2.240903 0.000000 19 H 4.927356 4.215450 2.593973 0.000000 20 H 4.302184 4.562299 3.906224 2.507495 0.000000 21 H 2.507498 3.906100 4.562643 4.302163 2.480267 22 H 4.177243 2.892652 1.798316 2.482751 4.287124 23 H 2.482653 1.798329 2.892485 4.177483 4.905249 21 22 23 21 H 0.000000 22 H 4.905103 0.000000 23 H 4.287135 2.290590 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2400838 0.8409529 0.6421917 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7129645572 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.640968241689E-01 A.U. after 13 cycles Convg = 0.2728D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.57D-01 Max=3.86D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.90D-02 Max=5.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.72D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.13D-03 Max=1.22D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.74D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.21D-06 Max=4.67D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.18D-06 Max=1.35D-05 LinEq1: Iter= 8 NonCon= 26 RMS=2.11D-07 Max=2.59D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.21D-08 Max=2.51D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.49D-09 Max=4.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003483371 -0.000255503 -0.002001299 2 6 0.009506445 -0.000838408 -0.010481561 3 6 0.009507900 0.000840815 -0.010484835 4 6 0.003483445 0.000257015 -0.002002003 5 1 -0.000013229 0.000099978 0.000291449 6 1 -0.000012902 -0.000099845 0.000290918 7 8 -0.000396565 0.000539472 0.001040400 8 8 -0.000396879 -0.000538528 0.001043444 9 8 0.000964514 0.000000725 0.003474321 10 6 -0.010914711 0.003188991 0.008785625 11 6 -0.001693337 0.000043677 0.001120502 12 6 -0.001698643 -0.000045226 0.001124309 13 6 -0.010918072 -0.003191439 0.008786541 14 6 0.000111321 -0.001043005 -0.000476708 15 6 0.000110954 0.001041640 -0.000475776 16 1 -0.001276154 0.000340838 0.000898440 17 1 -0.000445397 -0.000085429 -0.000745272 18 1 -0.000445751 0.000085665 -0.000744518 19 1 -0.001276102 -0.000341059 0.000898252 20 1 0.000563039 0.000126469 -0.000334971 21 1 0.000562802 -0.000126531 -0.000334631 22 1 0.000596469 0.000045105 0.000163995 23 1 0.000597481 -0.000045415 0.000163377 ------------------------------------------------------------------- Cartesian Forces: Max 0.010918072 RMS 0.003577186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 1.55222 # 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 1.405093 1.138407 -0.262549 2 6 0 0.280365 0.680582 -1.129493 3 6 0 0.280605 -0.680818 -1.129395 4 6 0 1.405528 -1.138135 -0.262442 5 1 0 -0.280612 1.378863 -1.751601 6 1 0 -0.280113 -1.379398 -1.751399 7 8 0 1.864252 2.222679 0.050601 8 8 0 1.865130 -2.222212 0.050737 9 8 0 2.079377 0.000285 0.224047 10 6 0 -1.479788 1.387349 0.370522 11 6 0 -2.489716 0.761000 -0.520986 12 6 0 -2.489276 -0.761917 -0.520895 13 6 0 -1.479197 -1.387580 0.370930 14 6 0 -0.929678 -0.719025 1.413108 15 6 0 -0.929928 0.719336 1.412865 16 1 0 -1.318997 2.468729 0.235548 17 1 0 -3.494905 1.118861 -0.154966 18 1 0 -3.494347 -1.120311 -0.155074 19 1 0 -1.317996 -2.468946 0.236331 20 1 0 -0.357570 -1.238187 2.197599 21 1 0 -0.357930 1.238963 2.197129 22 1 0 -2.386340 -1.145075 -1.570780 23 1 0 -2.387227 1.144091 -1.570938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492048 0.000000 3 C 2.307699 1.361400 0.000000 4 C 2.276542 2.307705 1.492045 0.000000 5 H 2.262011 1.090554 2.223598 3.375788 0.000000 6 H 3.375786 2.223605 1.090554 2.261988 2.758261 7 O 1.218416 2.505870 3.511499 3.406390 2.925816 8 O 3.406397 3.511501 2.505859 1.218416 4.562934 9 O 1.409523 2.351876 2.351869 1.409520 3.372419 10 C 2.963999 2.418202 3.102587 3.886356 2.437519 11 C 3.921576 2.837269 3.181772 4.341254 2.603134 12 C 4.340977 3.181526 2.837091 3.921458 3.312970 13 C 3.886004 3.102357 2.418137 2.963953 3.687133 14 C 3.421846 3.144507 2.816125 2.904532 3.851986 15 C 2.904300 2.816007 3.144663 3.422164 3.297034 16 H 3.072218 2.760211 3.787009 4.547582 2.492953 17 H 4.901218 3.923577 4.294511 5.396279 3.598405 18 H 5.396098 4.294317 3.923355 4.901084 4.372969 19 H 4.547206 3.786788 2.760097 3.072037 4.453501 20 H 3.848053 3.893351 3.433193 3.028254 4.738254 21 H 3.027933 3.433020 3.893461 3.848359 3.951964 22 H 4.615270 3.261759 2.742799 4.011241 3.291967 23 H 4.011683 2.743312 3.262296 4.615811 2.127341 6 7 8 9 10 6 H 0.000000 7 O 4.562945 0.000000 8 O 2.925764 4.444891 0.000000 9 O 3.372404 2.239508 2.239516 0.000000 10 C 3.687364 3.461608 4.931497 3.822703 0.000000 11 C 3.313241 4.628202 5.309529 4.691521 1.485616 12 C 2.603041 5.309202 4.628182 4.691320 2.536343 13 C 2.437652 4.931047 3.461741 3.822459 2.774929 14 C 3.297291 4.279730 3.453487 3.314466 2.413797 15 C 3.852208 3.453005 4.280238 3.314550 1.354647 16 H 4.453686 3.198096 5.672543 4.200273 1.101569 17 H 4.373189 5.475512 6.319419 5.698025 2.099743 18 H 3.598150 6.319214 5.475449 5.697883 3.259303 19 H 2.493068 5.672084 3.198064 4.199928 3.862020 20 H 3.952281 4.639363 3.243103 3.371562 3.389841 21 H 4.738432 3.242433 4.639905 3.371622 2.148738 22 H 2.126904 5.660227 4.675953 4.947311 3.317176 23 H 3.292490 4.676303 5.660774 4.947809 2.156824 11 12 13 14 15 11 C 0.000000 12 C 1.522917 0.000000 13 C 2.536348 1.485620 0.000000 14 C 2.892216 2.484865 1.354648 0.000000 15 C 2.484845 2.892249 2.413797 1.438361 0.000000 16 H 2.204374 3.518357 3.862009 3.420525 2.144255 17 H 1.128025 2.163913 3.259125 3.523787 3.032627 18 H 2.163910 1.128025 2.099749 3.032780 3.524057 19 H 3.518382 2.204368 1.101570 2.144252 3.420522 20 H 3.991679 3.487293 2.148739 1.101028 2.185245 21 H 3.487278 3.991718 3.389833 2.185246 1.101028 22 H 2.178503 1.122347 2.156839 3.347681 3.807795 23 H 1.122347 2.178502 3.317338 3.807911 3.347719 16 17 18 19 20 16 H 0.000000 17 H 2.590217 0.000000 18 H 4.214966 2.239172 0.000000 19 H 4.937675 4.214784 2.590082 0.000000 20 H 4.302931 4.575271 3.922797 2.506742 0.000000 21 H 2.506746 3.922676 4.575603 4.302911 2.477150 22 H 4.178710 2.891168 1.797920 2.481863 4.280800 23 H 2.481769 1.797934 2.891004 4.178937 4.898635 21 22 23 21 H 0.000000 22 H 4.898491 0.000000 23 H 4.280815 2.289166 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2366193 0.8372026 0.6403383 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2733139253 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.663235064383E-01 A.U. after 12 cycles Convg = 0.9187D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.86D-02 Max=5.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.47D-03 Max=1.02D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.11D-03 Max=1.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.78D-05 Max=1.52D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.39D-06 Max=3.37D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.41D-07 Max=1.08D-05 LinEq1: Iter= 8 NonCon= 24 RMS=1.93D-07 Max=2.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.88D-08 Max=2.24D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.93D-09 Max=3.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003534665 -0.000224327 -0.002190729 2 6 0.008664722 -0.000572513 -0.009356477 3 6 0.008665934 0.000574658 -0.009359151 4 6 0.003534888 0.000225722 -0.002191504 5 1 0.000115436 0.000074127 0.000110598 6 1 0.000115690 -0.000073983 0.000110134 7 8 -0.000286086 0.000477312 0.001092549 8 8 -0.000286355 -0.000476481 0.001095533 9 8 0.000825660 0.000000610 0.003303746 10 6 -0.009893219 0.002566785 0.007791400 11 6 -0.001971903 0.000032289 0.001165625 12 6 -0.001976335 -0.000033280 0.001169313 13 6 -0.009895636 -0.002569123 0.007791908 14 6 0.000134677 -0.000735065 -0.000370507 15 6 0.000134336 0.000733594 -0.000369773 16 1 -0.001294598 0.000304300 0.000917877 17 1 -0.000422945 -0.000054417 -0.000706903 18 1 -0.000423206 0.000054659 -0.000706099 19 1 -0.001294591 -0.000304551 0.000917709 20 1 0.000453413 0.000093406 -0.000282104 21 1 0.000453223 -0.000093489 -0.000281844 22 1 0.000555638 0.000057661 0.000174630 23 1 0.000556591 -0.000057894 0.000174069 ------------------------------------------------------------------- Cartesian Forces: Max 0.009895636 RMS 0.003242631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 1.81094 # 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 1.410201 1.138107 -0.265786 2 6 0 0.292475 0.679635 -1.142323 3 6 0 0.292716 -0.679867 -1.142228 4 6 0 1.410637 -1.137834 -0.265680 5 1 0 -0.278660 1.380842 -1.751389 6 1 0 -0.278156 -1.381374 -1.751194 7 8 0 1.864029 2.223178 0.051810 8 8 0 1.864906 -2.222710 0.051950 9 8 0 2.080239 0.000286 0.227522 10 6 0 -1.493485 1.390651 0.381264 11 6 0 -2.492696 0.760994 -0.519279 12 6 0 -2.492262 -0.761912 -0.519183 13 6 0 -1.492896 -1.390885 0.381672 14 6 0 -0.929521 -0.720040 1.412570 15 6 0 -0.929772 0.720348 1.412328 16 1 0 -1.341129 2.473865 0.251229 17 1 0 -3.502725 1.118399 -0.166432 18 1 0 -3.502170 -1.119844 -0.166526 19 1 0 -1.340128 -2.474086 0.252010 20 1 0 -0.350333 -1.236954 2.193403 21 1 0 -0.350696 1.237728 2.192937 22 1 0 -2.377137 -1.144171 -1.568327 23 1 0 -2.378008 1.143184 -1.568496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492590 0.000000 3 C 2.306936 1.359502 0.000000 4 C 2.275941 2.306942 1.492587 0.000000 5 H 2.262341 1.090343 2.223527 3.377097 0.000000 6 H 3.377096 2.223534 1.090343 2.262319 2.762216 7 O 1.218280 2.505646 3.510331 3.406284 2.924410 8 O 3.406290 3.510332 2.505634 1.218280 4.564263 9 O 1.409589 2.352464 2.352458 1.409586 3.374378 10 C 2.985605 2.452858 3.130269 3.904573 2.454405 11 C 3.929259 2.855168 3.197291 4.348088 2.608498 12 C 4.347816 3.197049 2.855000 3.929148 3.318096 13 C 3.904226 3.130042 2.452801 2.985566 3.702268 14 C 3.426936 3.159088 2.832396 2.909881 3.853305 15 C 2.909650 2.832276 3.159246 3.427253 3.296863 16 H 3.101833 2.798198 3.815390 4.569877 2.516748 17 H 4.913970 3.943148 4.311764 5.407546 3.602161 18 H 5.407364 4.311570 3.942935 4.913840 4.376784 19 H 4.569503 3.815168 2.798088 3.101657 4.472224 20 H 3.845518 3.900459 3.442425 3.026206 4.734911 21 H 3.025888 3.442251 3.900573 3.845826 3.947579 22 H 4.609700 3.261070 2.743220 4.005516 3.288284 23 H 4.005946 2.743717 3.261593 4.610228 2.120659 6 7 8 9 10 6 H 0.000000 7 O 4.564272 0.000000 8 O 2.924361 4.445889 0.000000 9 O 3.374363 2.240284 2.240291 0.000000 10 C 3.702502 3.474843 4.944048 3.837740 0.000000 11 C 3.318365 4.630894 5.312014 4.695543 1.485217 12 C 2.608419 5.311692 4.630879 4.695347 2.538088 13 C 2.454548 4.943603 3.474981 3.837501 2.781536 14 C 3.297126 4.279967 3.452264 3.313889 2.415918 15 C 3.853533 3.451786 4.280473 3.313973 1.352838 16 H 4.472413 3.221125 5.690008 4.221956 1.101578 17 H 4.377006 5.483631 6.326307 5.707439 2.100271 18 H 3.601921 6.326102 5.483571 5.707298 3.261515 19 H 2.516869 5.689551 3.221096 4.221614 3.869937 20 H 3.947900 4.632746 3.234938 3.362012 3.390420 21 H 4.735095 3.234276 4.633287 3.362077 2.147443 22 H 2.120242 5.652555 4.667277 4.939945 3.317690 23 H 3.288792 4.667618 5.653088 4.940431 2.155269 11 12 13 14 15 11 C 0.000000 12 C 1.522907 0.000000 13 C 2.538089 1.485220 0.000000 14 C 2.892926 2.485072 1.352839 0.000000 15 C 2.485054 2.892958 2.415919 1.440388 0.000000 16 H 2.203115 3.519787 3.869927 3.423326 2.142938 17 H 1.128006 2.163571 3.261339 3.534753 3.044834 18 H 2.163568 1.128005 2.100278 3.044981 3.535014 19 H 3.519807 2.203109 1.101579 2.142936 3.423323 20 H 3.992513 3.488789 2.147443 1.101072 2.185603 21 H 3.488776 3.992551 3.390413 2.185604 1.101072 22 H 2.177960 1.122532 2.155283 3.340842 3.802052 23 H 1.122532 2.177959 3.317843 3.802166 3.340881 16 17 18 19 20 16 H 0.000000 17 H 2.585387 0.000000 18 H 4.214186 2.238243 0.000000 19 H 4.947951 4.214008 2.585260 0.000000 20 H 4.303939 4.588473 3.939170 2.505832 0.000000 21 H 2.505837 3.939054 4.588791 4.303921 2.474682 22 H 4.180225 2.889893 1.797592 2.481468 4.274009 23 H 2.481376 1.797605 2.889733 4.180440 4.891667 21 22 23 21 H 0.000000 22 H 4.891524 0.000000 23 H 4.274027 2.287356 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2332304 0.8332676 0.6384096 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8181637292 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.683440652000E-01 A.U. after 12 cycles Convg = 0.6749D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=5.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.24D-03 Max=9.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.68D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.72D-05 Max=1.53D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.22D-06 Max=3.43D-05 LinEq1: Iter= 7 NonCon= 64 RMS=7.33D-07 Max=8.14D-06 LinEq1: Iter= 8 NonCon= 22 RMS=1.61D-07 Max=1.41D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.53D-08 Max=2.39D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=2.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003456480 -0.000181971 -0.002220718 2 6 0.007851135 -0.000401035 -0.008264286 3 6 0.007852168 0.000402999 -0.008266482 4 6 0.003456786 0.000183227 -0.002221464 5 1 0.000199917 0.000051414 -0.000019610 6 1 0.000200117 -0.000051259 -0.000020016 7 8 -0.000143398 0.000399864 0.001091173 8 8 -0.000143638 -0.000399125 0.001094051 9 8 0.000722229 0.000000507 0.002999956 10 6 -0.008884706 0.002008075 0.006853819 11 6 -0.002146626 0.000020398 0.001166908 12 6 -0.002150383 -0.000020987 0.001170402 13 6 -0.008886452 -0.002010270 0.006854032 14 6 0.000103599 -0.000519817 -0.000306581 15 6 0.000103226 0.000518273 -0.000305985 16 1 -0.001256378 0.000252938 0.000894133 17 1 -0.000389578 -0.000030205 -0.000644111 18 1 -0.000389783 0.000030449 -0.000643292 19 1 -0.001256403 -0.000253196 0.000893969 20 1 0.000354767 0.000065719 -0.000233807 21 1 0.000354605 -0.000065818 -0.000233603 22 1 0.000495714 0.000062672 0.000181005 23 1 0.000496602 -0.000062853 0.000180509 ------------------------------------------------------------------- Cartesian Forces: Max 0.008886452 RMS 0.002914325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 2.06969 # 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 1.415665 1.137839 -0.269329 2 6 0 0.304631 0.678879 -1.154894 3 6 0 0.304874 -0.679108 -1.154803 4 6 0 1.416101 -1.137563 -0.269224 5 1 0 -0.274957 1.382340 -1.752991 6 1 0 -0.274450 -1.382869 -1.752802 7 8 0 1.863969 2.223641 0.053127 8 8 0 1.864846 -2.223172 0.053270 9 8 0 2.081102 0.000286 0.230962 10 6 0 -1.507123 1.393487 0.391713 11 6 0 -2.496217 0.760969 -0.517397 12 6 0 -2.495789 -0.761888 -0.517296 13 6 0 -1.506537 -1.393724 0.392122 14 6 0 -0.929421 -0.720838 1.412089 15 6 0 -0.929672 0.721144 1.411848 16 1 0 -1.364563 2.478781 0.267859 17 1 0 -3.510756 1.118270 -0.177830 18 1 0 -3.510203 -1.119711 -0.177909 19 1 0 -1.363563 -2.479007 0.268637 20 1 0 -0.344097 -1.236013 2.189542 21 1 0 -0.344463 1.236785 2.189079 22 1 0 -2.368148 -1.143156 -1.565563 23 1 0 -2.369003 1.142166 -1.565742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493072 0.000000 3 C 2.306342 1.357987 0.000000 4 C 2.275402 2.306347 1.493069 0.000000 5 H 2.262573 1.090183 2.223421 3.378040 0.000000 6 H 3.378039 2.223428 1.090183 2.262552 2.765209 7 O 1.218163 2.505422 3.509391 3.406199 2.923158 8 O 3.406204 3.509392 2.505411 1.218163 4.565200 9 O 1.409653 2.353069 2.353063 1.409650 3.375967 10 C 3.007494 2.486989 3.157640 3.922791 2.473482 11 C 3.937815 2.873655 3.213444 4.355714 2.616637 12 C 4.355447 3.213206 2.873496 3.937709 3.325169 13 C 3.922447 3.157416 2.486938 3.007459 3.718176 14 C 3.432385 3.173562 2.848536 2.915809 3.856087 15 C 2.915578 2.848414 3.173721 3.432702 3.298794 16 H 3.133108 2.837268 3.844900 4.593310 2.544260 17 H 4.927309 3.962940 4.329443 5.419506 3.608498 18 H 5.419323 4.329248 3.962735 4.927183 4.382688 19 H 4.592938 3.844679 2.837163 3.132937 4.492442 20 H 3.844214 3.908058 3.451948 3.025478 4.733299 21 H 3.025163 3.451774 3.908175 3.844524 3.945368 22 H 4.604389 3.260707 2.743923 4.000133 3.285530 23 H 4.000552 2.744404 3.261216 4.604903 2.116075 6 7 8 9 10 6 H 0.000000 7 O 4.565209 0.000000 8 O 2.923114 4.446813 0.000000 9 O 3.375954 2.240999 2.241006 0.000000 10 C 3.718411 3.488274 4.956303 3.852558 0.000000 11 C 3.325435 4.634235 5.315039 4.700056 1.484880 12 C 2.616571 5.314721 4.634225 4.699865 2.539566 13 C 2.473633 4.955861 3.488414 3.852323 2.787211 14 C 3.299062 4.280159 3.451279 3.313356 2.417700 15 C 3.856320 3.450805 4.280662 3.313440 1.351359 16 H 4.492635 3.245709 5.708196 4.244633 1.101602 17 H 4.382911 5.492071 6.333699 5.717155 2.101111 18 H 3.608275 6.333491 5.492015 5.717015 3.263888 19 H 2.544387 5.707741 3.245683 4.244293 3.877107 20 H 3.945693 4.626990 3.227626 3.353515 3.391030 21 H 4.733489 3.226972 4.627530 3.353582 2.146359 22 H 2.115678 5.645024 4.658894 4.932625 3.317658 23 H 3.286023 4.659225 5.645545 4.933099 2.153516 11 12 13 14 15 11 C 0.000000 12 C 1.522857 0.000000 13 C 2.539566 1.484883 0.000000 14 C 2.893704 2.485502 1.351359 0.000000 15 C 2.485486 2.893735 2.417701 1.441981 0.000000 16 H 2.201851 3.521091 3.877099 3.425810 2.141759 17 H 1.127944 2.163420 3.263717 3.545906 3.057250 18 H 2.163418 1.127944 2.101118 3.057390 3.546155 19 H 3.521108 2.201846 1.101603 2.141756 3.425807 20 H 3.993380 3.490207 2.146359 1.101110 2.185902 21 H 3.490195 3.993415 3.391025 2.185904 1.101110 22 H 2.177325 1.122730 2.153530 3.333872 3.796025 23 H 1.122730 2.177323 3.317803 3.796138 3.333914 16 17 18 19 20 16 H 0.000000 17 H 2.579878 0.000000 18 H 4.213268 2.237981 0.000000 19 H 4.957788 4.213095 2.579759 0.000000 20 H 4.305103 4.601611 3.955070 2.504839 0.000000 21 H 2.504844 3.954960 4.601914 4.305087 2.472798 22 H 4.181752 2.888841 1.797338 2.481528 4.266875 23 H 2.481438 1.797351 2.888686 4.181955 4.884480 21 22 23 21 H 0.000000 22 H 4.884338 0.000000 23 H 4.266896 2.285322 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2299490 0.8291593 0.6364063 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3513294413 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.701647412596E-01 A.U. after 12 cycles Convg = 0.5967D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.71D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=5.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.03D-03 Max=8.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.08D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.96D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.25D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 62 RMS=1.08D-06 Max=1.30D-05 LinEq1: Iter= 8 NonCon= 22 RMS=1.76D-07 Max=1.54D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.33D-08 Max=1.93D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.03D-09 Max=2.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003289901 -0.000138025 -0.002132432 2 6 0.007108736 -0.000288453 -0.007276744 3 6 0.007109630 0.000290283 -0.007278568 4 6 0.003290234 0.000139145 -0.002133083 5 1 0.000251809 0.000032956 -0.000108727 6 1 0.000251970 -0.000032798 -0.000109083 7 8 0.000017419 0.000318955 0.001050158 8 8 0.000017195 -0.000318275 0.001052878 9 8 0.000666388 0.000000414 0.002622035 10 6 -0.007952944 0.001548311 0.006012576 11 6 -0.002238055 0.000011806 0.001143868 12 6 -0.002241277 -0.000012124 0.001147118 13 6 -0.007954239 -0.001550352 0.006012607 14 6 0.000026078 -0.000372299 -0.000264131 15 6 0.000025658 0.000370724 -0.000263627 16 1 -0.001180589 0.000198306 0.000841908 17 1 -0.000353416 -0.000014259 -0.000569955 18 1 -0.000353593 0.000014498 -0.000569149 19 1 -0.001180635 -0.000198557 0.000841748 20 1 0.000272167 0.000044779 -0.000193144 21 1 0.000272017 -0.000044886 -0.000192975 22 1 0.000427363 0.000061696 0.000183575 23 1 0.000428182 -0.000061844 0.000183147 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954239 RMS 0.002611000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 2.32846 # 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 1.421395 1.137609 -0.273047 2 6 0 0.316882 0.678258 -1.167239 3 6 0 0.317126 -0.678485 -1.167150 4 6 0 1.421831 -1.137331 -0.272943 5 1 0 -0.269774 1.383419 -1.756159 6 1 0 -0.269263 -1.383945 -1.755978 7 8 0 1.864126 2.224053 0.054520 8 8 0 1.865003 -2.223583 0.054666 9 8 0 2.082021 0.000287 0.234261 10 6 0 -1.520722 1.395904 0.401901 11 6 0 -2.500247 0.760929 -0.515348 12 6 0 -2.499824 -0.761849 -0.515241 13 6 0 -1.520139 -1.396145 0.402309 14 6 0 -0.929469 -0.721473 1.411650 15 6 0 -0.929722 0.721776 1.411410 16 1 0 -1.388782 2.483349 0.285051 17 1 0 -3.518933 1.118382 -0.188913 18 1 0 -3.518383 -1.119818 -0.188975 19 1 0 -1.387782 -2.483579 0.285825 20 1 0 -0.338796 -1.235312 2.185978 21 1 0 -0.339165 1.236081 2.185519 22 1 0 -2.359601 -1.142103 -1.562484 23 1 0 -2.360439 1.141111 -1.562674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493496 0.000000 3 C 2.305868 1.356743 0.000000 4 C 2.274940 2.305872 1.493493 0.000000 5 H 2.262763 1.090066 2.223248 3.378704 0.000000 6 H 3.378703 2.223254 1.090065 2.262744 2.767364 7 O 1.218061 2.505222 3.508620 3.406136 2.922114 8 O 3.406141 3.508620 2.505212 1.218061 4.565832 9 O 1.409713 2.353628 2.353623 1.409710 3.377243 10 C 3.029575 2.520715 3.184760 3.940979 2.494444 11 C 3.947134 2.892751 3.230224 4.364041 2.627188 12 C 4.363777 3.229991 2.892602 3.947034 3.333943 13 C 3.940639 3.184537 2.520671 3.029545 3.734752 14 C 3.438161 3.187994 2.864622 2.922226 3.860153 15 C 2.921996 2.864497 3.188155 3.438477 3.302544 16 H 3.165372 2.876941 3.875075 4.617383 2.574600 17 H 4.941081 3.983002 4.347531 5.431984 3.617117 18 H 5.431799 4.347336 3.982804 4.940959 4.390412 19 H 4.617014 3.874854 2.876841 3.165207 4.513681 20 H 3.843934 3.916086 3.461757 3.025839 4.733177 21 H 3.025527 3.461582 3.916206 3.844246 3.945041 22 H 4.599529 3.260904 2.745196 3.995269 3.283771 23 H 3.995675 2.745660 3.261399 4.600030 2.113535 6 7 8 9 10 6 H 0.000000 7 O 4.565840 0.000000 8 O 2.922073 4.447636 0.000000 9 O 3.377230 2.241633 2.241640 0.000000 10 C 3.734990 3.501957 4.968339 3.867248 0.000000 11 C 3.334207 4.638235 5.318612 4.705068 1.484589 12 C 2.627134 5.318298 4.638230 4.704881 2.540804 13 C 2.494603 4.967901 3.502099 3.867017 2.792049 14 C 3.302818 4.280432 3.450625 3.313043 2.419185 15 C 3.860389 3.450155 4.280932 3.313128 1.350126 16 H 4.513876 3.271359 5.726727 4.267862 1.101635 17 H 4.390636 5.500826 6.341516 5.727119 2.102123 18 H 3.616910 6.341306 5.500773 5.726978 3.266288 19 H 2.574731 5.726273 3.271336 4.267526 3.883495 20 H 3.945370 4.622032 3.221164 3.346081 3.391634 21 H 4.733372 3.220518 4.622571 3.346152 2.145440 22 H 2.113159 5.637870 4.651027 4.925582 3.317229 23 H 3.284249 4.651347 5.638379 4.926044 2.151649 11 12 13 14 15 11 C 0.000000 12 C 1.522778 0.000000 13 C 2.540802 1.484592 0.000000 14 C 2.894508 2.486071 1.350126 0.000000 15 C 2.486056 2.894537 2.419187 1.443249 0.000000 16 H 2.200619 3.522242 3.883488 3.427984 2.140692 17 H 1.127854 2.163409 3.266124 3.556991 3.069583 18 H 2.163407 1.127853 2.102130 3.069715 3.557227 19 H 3.522257 2.200613 1.101635 2.140689 3.427982 20 H 3.994247 3.491532 2.145440 1.101141 2.186171 21 H 3.491522 3.994280 3.391629 2.186172 1.101141 22 H 2.176651 1.122931 2.151662 3.326812 3.789808 23 H 1.122931 2.176648 3.317368 3.789919 3.326855 16 17 18 19 20 16 H 0.000000 17 H 2.573970 0.000000 18 H 4.212210 2.238200 0.000000 19 H 4.966928 4.212043 2.573857 0.000000 20 H 4.306325 4.614461 3.970330 2.503822 0.000000 21 H 2.503827 3.970227 4.614749 4.306310 2.471393 22 H 4.183274 2.887999 1.797164 2.481983 4.259497 23 H 2.481896 1.797176 2.887850 4.183466 4.877173 21 22 23 21 H 0.000000 22 H 4.877033 0.000000 23 H 4.259520 2.283214 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2267881 0.8248816 0.6343246 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8746708684 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.718002622879E-01 A.U. after 12 cycles Convg = 0.4833D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.67D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=5.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.85D-03 Max=7.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.06D-03 Max=1.05D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.22D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.33D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.09D-06 Max=5.75D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.12D-06 Max=1.33D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.67D-07 Max=1.31D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.11D-08 Max=1.65D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.68D-09 Max=2.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003073993 -0.000098660 -0.001973582 2 6 0.006448741 -0.000211921 -0.006414970 3 6 0.006449539 0.000213633 -0.006416528 4 6 0.003074315 0.000099654 -0.001974122 5 1 0.000282498 0.000018929 -0.000168786 6 1 0.000282629 -0.000018772 -0.000169101 7 8 0.000181761 0.000241553 0.000983481 8 8 0.000181531 -0.000240907 0.000986012 9 8 0.000654837 0.000000345 0.002220281 10 6 -0.007117942 0.001189413 0.005276446 11 6 -0.002268760 0.000007541 0.001111319 12 6 -0.002271564 -0.000007696 0.001114292 13 6 -0.007118950 -0.001191299 0.005276384 14 6 -0.000087028 -0.000271408 -0.000228948 15 6 -0.000087492 0.000269843 -0.000228504 16 1 -0.001084418 0.000148022 0.000774232 17 1 -0.000318965 -0.000005097 -0.000494012 18 1 -0.000319130 0.000005324 -0.000493247 19 1 -0.001084478 -0.000148258 0.000774077 20 1 0.000205347 0.000030228 -0.000160269 21 1 0.000205203 -0.000030339 -0.000160123 22 1 0.000358795 0.000057130 0.000183016 23 1 0.000359538 -0.000057257 0.000182653 ------------------------------------------------------------------- Cartesian Forces: Max 0.007118950 RMS 0.002339552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 2.58723 # 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 1.427318 1.137420 -0.276834 2 6 0 0.329265 0.677739 -1.179392 3 6 0 0.329511 -0.677962 -1.179307 4 6 0 1.427755 -1.137141 -0.276731 5 1 0 -0.263281 1.384141 -1.760727 6 1 0 -0.262767 -1.384662 -1.760552 7 8 0 1.864544 2.224403 0.055959 8 8 0 1.865420 -2.223932 0.056109 9 8 0 2.083055 0.000287 0.237337 10 6 0 -1.534295 1.397964 0.411848 11 6 0 -2.504754 0.760882 -0.513129 12 6 0 -2.504336 -0.761801 -0.513016 13 6 0 -1.533714 -1.398209 0.412257 14 6 0 -0.929765 -0.721984 1.411253 15 6 0 -0.930018 0.722284 1.411014 16 1 0 -1.413351 2.487499 0.302485 17 1 0 -3.527225 1.118650 -0.199507 18 1 0 -3.526677 -1.120081 -0.199553 19 1 0 -1.412353 -2.487734 0.303256 20 1 0 -0.334362 -1.234789 2.182676 21 1 0 -0.334735 1.235555 2.182219 22 1 0 -2.351654 -1.141064 -1.559090 23 1 0 -2.352475 1.140069 -1.559289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493867 0.000000 3 C 2.305483 1.355701 0.000000 4 C 2.274561 2.305486 1.493864 0.000000 5 H 2.262949 1.089984 2.222998 3.379158 0.000000 6 H 3.379158 2.223004 1.089983 2.262931 2.768803 7 O 1.217969 2.505064 3.507981 3.406089 2.921306 8 O 3.406094 3.507982 2.505054 1.217969 4.566230 9 O 1.409764 2.354112 2.354107 1.409761 3.378255 10 C 3.051773 2.554139 3.211700 3.959122 2.517092 11 C 3.957121 2.912470 3.247633 4.372985 2.639915 12 C 4.372726 3.247404 2.912329 3.957026 3.344275 13 C 3.958784 3.211479 2.554102 3.051747 3.751977 14 C 3.444251 3.202472 2.880749 2.929086 3.865413 15 C 2.928857 2.880622 3.202634 3.444567 3.307950 16 H 3.198082 2.916831 3.905563 4.641702 2.607087 17 H 4.955183 4.003386 4.366032 5.444850 3.627840 18 H 5.444663 4.365837 4.003195 4.955063 4.399789 19 H 4.641334 3.905343 2.916737 3.197922 4.535616 20 H 3.844487 3.924495 3.471845 3.027090 4.734371 21 H 3.026781 3.471669 3.924618 3.844801 3.946391 22 H 4.595248 3.261831 2.747243 3.991039 3.283081 23 H 3.991433 2.747690 3.262311 4.595735 2.113026 6 7 8 9 10 6 H 0.000000 7 O 4.566237 0.000000 8 O 2.921269 4.448336 0.000000 9 O 3.378243 2.242172 2.242178 0.000000 10 C 3.752215 3.515930 4.980236 3.881904 0.000000 11 C 3.344537 4.642899 5.322741 4.710593 1.484334 12 C 2.639874 5.322430 4.642898 4.710411 2.541838 13 C 2.517258 4.979801 3.516074 3.881676 2.796174 14 C 3.308229 4.280909 3.450409 3.313131 2.420423 15 C 3.865654 3.449944 4.281406 3.313217 1.349084 16 H 4.535814 3.297664 5.745314 4.291308 1.101669 17 H 4.400014 5.509912 6.349711 5.737318 2.103222 18 H 3.627649 6.349498 5.509861 5.737177 3.268631 19 H 2.607225 5.744863 3.297646 4.290976 3.889128 20 H 3.946724 4.617804 3.215545 3.339710 3.392206 21 H 4.734571 3.214907 4.618342 3.339784 2.144653 22 H 2.112671 5.631259 4.643834 4.918991 3.316525 23 H 3.283543 4.644142 5.631755 4.919441 2.149724 11 12 13 14 15 11 C 0.000000 12 C 1.522683 0.000000 13 C 2.541836 1.484336 0.000000 14 C 2.895294 2.486699 1.349084 0.000000 15 C 2.486686 2.895320 2.420425 1.444268 0.000000 16 H 2.199453 3.523244 3.889122 3.429870 2.139727 17 H 1.127744 2.163490 3.268474 3.567813 3.081618 18 H 2.163487 1.127743 2.103229 3.081742 3.568035 19 H 3.523256 2.199448 1.101669 2.139725 3.429868 20 H 3.995080 3.492744 2.144653 1.101166 2.186413 21 H 3.492735 3.995109 3.392202 2.186415 1.101166 22 H 2.175976 1.123131 2.149734 3.319689 3.783468 23 H 1.123131 2.175974 3.316658 3.783579 3.319733 16 17 18 19 20 16 H 0.000000 17 H 2.567919 0.000000 18 H 4.211036 2.238731 0.000000 19 H 4.975234 4.210875 2.567813 0.000000 20 H 4.307524 4.626862 3.984853 2.502829 0.000000 21 H 2.502834 3.984757 4.627133 4.307511 2.470344 22 H 4.184776 2.887342 1.797070 2.482769 4.251948 23 H 2.482685 1.797082 2.887198 4.184957 4.869808 21 22 23 21 H 0.000000 22 H 4.869669 0.000000 23 H 4.251973 2.281133 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237483 0.8204354 0.6321592 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3887917690 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.732691247733E-01 A.U. after 12 cycles Convg = 0.4435D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=5.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.68D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.04D-03 Max=1.01D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=2.16D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.15D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.37D-06 Max=6.53D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.11D-06 Max=1.27D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.58D-07 Max=1.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.93D-08 Max=1.57D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002840601 -0.000066802 -0.001785522 2 6 0.005868927 -0.000158044 -0.005675971 3 6 0.005869650 0.000159647 -0.005677318 4 6 0.002840887 0.000067684 -0.001785967 5 1 0.000300238 0.000008934 -0.000209485 6 1 0.000300351 -0.000008780 -0.000209765 7 8 0.000337098 0.000171543 0.000902607 8 8 0.000336842 -0.000170914 0.000904929 9 8 0.000675841 0.000000296 0.001831569 10 6 -0.006380083 0.000917334 0.004640322 11 6 -0.002257778 0.000006742 0.001077458 12 6 -0.002260242 -0.000006816 0.001080135 13 6 -0.006380929 -0.000919069 0.004640243 14 6 -0.000223263 -0.000201864 -0.000191959 15 6 -0.000223755 0.000200342 -0.000191547 16 1 -0.000981025 0.000105762 0.000700878 17 1 -0.000288120 -0.000000364 -0.000422298 18 1 -0.000288280 0.000000574 -0.000421592 19 1 -0.000981092 -0.000105979 0.000700732 20 1 0.000151619 0.000020781 -0.000133698 21 1 0.000151480 -0.000020892 -0.000133564 22 1 0.000295184 0.000051140 0.000180057 23 1 0.000295849 -0.000051254 0.000179754 ------------------------------------------------------------------- Cartesian Forces: Max 0.006380929 RMS 0.002101281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 2.84600 # 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 1.433382 1.137271 -0.280619 2 6 0 0.341803 0.677298 -1.191385 3 6 0 0.342050 -0.677518 -1.191302 4 6 0 1.433819 -1.136989 -0.280516 5 1 0 -0.255582 1.384563 -1.766587 6 1 0 -0.255064 -1.385080 -1.766418 7 8 0 1.865254 2.224684 0.057418 8 8 0 1.866130 -2.224212 0.057572 9 8 0 2.084257 0.000288 0.240131 10 6 0 -1.547840 1.399728 0.421569 11 6 0 -2.509708 0.760833 -0.510735 12 6 0 -2.509296 -0.761752 -0.510616 13 6 0 -1.547260 -1.399977 0.421978 14 6 0 -0.930402 -0.722400 1.410919 15 6 0 -0.930657 0.722696 1.410681 16 1 0 -1.437929 2.491209 0.319913 17 1 0 -3.535619 1.119015 -0.209503 18 1 0 -3.535073 -1.120440 -0.209531 19 1 0 -1.436932 -2.491449 0.320680 20 1 0 -0.330752 -1.234389 2.179618 21 1 0 -0.331129 1.235152 2.179164 22 1 0 -2.344402 -1.140066 -1.555389 23 1 0 -2.345207 1.139069 -1.555597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494194 0.000000 3 C 2.305170 1.354816 0.000000 4 C 2.274260 2.305173 1.494191 0.000000 5 H 2.263151 1.089931 2.222677 3.379454 0.000000 6 H 3.379453 2.222683 1.089930 2.263135 2.769644 7 O 1.217888 2.504958 3.507453 3.406051 2.920743 8 O 3.406055 3.507454 2.504949 1.217888 4.566451 9 O 1.409805 2.354513 2.354509 1.409803 3.379051 10 C 3.074025 2.587330 3.238516 3.977204 2.541296 11 C 3.967696 2.932810 3.265662 4.382481 2.654673 12 C 4.382225 3.265437 2.932678 3.967607 3.356093 13 C 3.976869 3.238297 2.587298 3.074003 3.769869 14 C 3.450673 3.217087 2.897016 2.936389 3.871849 15 C 2.936161 2.896888 3.217250 3.450989 3.314939 16 H 3.230822 2.956644 3.936106 4.665970 2.641229 17 H 4.969543 4.024128 4.384948 5.458013 3.640559 18 H 5.457824 4.384753 4.023945 4.969427 4.410728 19 H 4.665605 3.935886 2.956555 3.230668 4.558042 20 H 3.845738 3.933260 3.482222 3.029102 4.736780 21 H 3.028796 3.482045 3.933385 3.846053 3.949301 22 H 4.591617 3.263588 2.750188 3.987514 3.283524 23 H 3.987895 2.750619 3.264054 4.592092 2.114549 6 7 8 9 10 6 H 0.000000 7 O 4.566457 0.000000 8 O 2.920710 4.448897 0.000000 9 O 3.379040 2.242607 2.242612 0.000000 10 C 3.770108 3.530208 4.992057 3.896599 0.000000 11 C 3.356353 4.648221 5.327422 4.716646 1.484106 12 C 2.654645 5.327115 4.648224 4.716467 2.542709 13 C 2.541470 4.991625 3.530353 3.896374 2.799705 14 C 3.315222 4.281701 3.450737 3.313788 2.421460 15 C 3.872093 3.450276 4.282195 3.313875 1.348194 16 H 4.558242 3.324299 5.763752 4.314725 1.101701 17 H 4.410954 5.519346 6.358254 5.747758 2.104357 18 H 3.640383 6.358038 5.519299 5.747617 3.270876 19 H 2.641372 5.763303 3.324284 4.314397 3.894065 20 H 3.949637 4.614256 3.210782 3.334412 3.392728 21 H 4.736985 3.210153 4.614792 3.334491 2.143970 22 H 2.114214 5.625291 4.637413 4.912975 3.315634 23 H 3.283972 4.637711 5.625774 4.913412 2.147772 11 12 13 14 15 11 C 0.000000 12 C 1.522585 0.000000 13 C 2.542706 1.484107 0.000000 14 C 2.896021 2.487318 1.348195 0.000000 15 C 2.487307 2.896044 2.421461 1.445096 0.000000 16 H 2.198383 3.524112 3.894059 3.431495 2.138864 17 H 1.127620 2.163629 3.270727 3.578229 3.093200 18 H 2.163627 1.127620 2.104363 3.093316 3.578438 19 H 3.524122 2.198379 1.101701 2.138862 3.431494 20 H 3.995842 3.493823 2.143970 1.101186 2.186625 21 H 3.493815 3.995868 3.392725 2.186627 1.101186 22 H 2.175326 1.123325 2.147782 3.312525 3.777053 23 H 1.123326 2.175323 3.315761 3.777162 3.312570 16 17 18 19 20 16 H 0.000000 17 H 2.561933 0.000000 18 H 4.209790 2.239454 0.000000 19 H 4.982659 4.209635 2.561833 0.000000 20 H 4.308645 4.638703 3.998586 2.501896 0.000000 21 H 2.501900 3.998496 4.638958 4.308633 2.469541 22 H 4.186240 2.886841 1.797057 2.483822 4.244285 23 H 2.483742 1.797068 2.886703 4.186412 4.862423 21 22 23 21 H 0.000000 22 H 4.862285 0.000000 23 H 4.244312 2.279135 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2208228 0.8158216 0.6299056 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8936765947 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.745909980991E-01 A.U. after 12 cycles Convg = 0.4273D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.61D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=4.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.53D-03 Max=6.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=2.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.25D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.47D-06 Max=6.95D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.09D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.49D-07 Max=1.25D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.17D-09 Max=1.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002612141 -0.000042855 -0.001597570 2 6 0.005362495 -0.000119024 -0.005047706 3 6 0.005363157 0.000120525 -0.005048888 4 6 0.002612392 0.000043649 -0.001597932 5 1 0.000310164 0.000002268 -0.000237179 6 1 0.000310264 -0.000002120 -0.000237429 7 8 0.000474466 0.000111016 0.000815568 8 8 0.000474168 -0.000110398 0.000817671 9 8 0.000715331 0.000000261 0.001478851 10 6 -0.005732626 0.000713294 0.004094290 11 6 -0.002219055 0.000007913 0.001044949 12 6 -0.002221236 -0.000007968 0.001047325 13 6 -0.005733387 -0.000714886 0.004094240 14 6 -0.000370450 -0.000153197 -0.000147697 15 6 -0.000370940 0.000151745 -0.000147308 16 1 -0.000879184 0.000072355 0.000628277 17 1 -0.000261284 0.000001920 -0.000357917 18 1 -0.000261444 -0.000001731 -0.000357284 19 1 -0.000879258 -0.000072553 0.000628146 20 1 0.000107851 0.000014927 -0.000111481 21 1 0.000107715 -0.000015035 -0.000111354 22 1 0.000239066 0.000045136 0.000175339 23 1 0.000239652 -0.000045240 0.000175087 ------------------------------------------------------------------- Cartesian Forces: Max 0.005733387 RMS 0.001894873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 3.10477 # 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 1.439550 1.137155 -0.284361 2 6 0 0.354503 0.676921 -1.203239 3 6 0 0.354752 -0.677137 -1.203159 4 6 0 1.439989 -1.136872 -0.284259 5 1 0 -0.246742 1.384741 -1.773660 6 1 0 -0.246221 -1.385253 -1.773499 7 8 0 1.866274 2.224892 0.058869 8 8 0 1.867149 -2.224419 0.059026 9 8 0 2.085668 0.000288 0.242613 10 6 0 -1.561340 1.401247 0.431070 11 6 0 -2.515077 0.760786 -0.508162 12 6 0 -2.514670 -0.761706 -0.508038 13 6 0 -1.560763 -1.401499 0.431478 14 6 0 -0.931467 -0.722740 1.410682 15 6 0 -0.931723 0.723033 1.410444 16 1 0 -1.462253 2.494483 0.337142 17 1 0 -3.544100 1.119437 -0.218834 18 1 0 -3.543557 -1.120856 -0.218847 19 1 0 -1.461258 -2.494728 0.337907 20 1 0 -0.327956 -1.234067 2.176817 21 1 0 -0.328337 1.234828 2.176367 22 1 0 -2.337893 -1.139118 -1.551396 23 1 0 -2.338682 1.138119 -1.551614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494483 0.000000 3 C 2.304915 1.354057 0.000000 4 C 2.274027 2.304918 1.494481 0.000000 5 H 2.263381 1.089902 2.222297 3.379631 0.000000 6 H 3.379630 2.222302 1.089901 2.263367 2.769994 7 O 1.217814 2.504912 3.507019 3.406011 2.920420 8 O 3.406015 3.507020 2.504904 1.217814 4.566543 9 O 1.409835 2.354836 2.354832 1.409833 3.379675 10 C 3.096277 2.620319 3.265240 3.995212 2.566958 11 C 3.978796 2.953753 3.284290 4.392469 2.671357 12 C 4.392217 3.284069 2.953630 3.978713 3.369352 13 C 3.994880 3.265022 2.620293 3.096258 3.788458 14 C 3.457471 3.231927 2.913521 2.944170 3.879479 15 C 2.943943 2.913391 3.232092 3.457786 3.323489 16 H 3.263291 2.996150 3.966511 4.689977 2.676655 17 H 4.984113 4.045242 4.404273 5.471412 3.655194 18 H 5.471221 4.404078 4.045067 4.984001 4.423172 19 H 4.689614 3.966293 2.996067 3.263142 4.580835 20 H 3.847619 3.942386 3.492922 3.031827 4.740361 21 H 3.031525 3.492745 3.942514 3.847937 3.953713 22 H 4.588669 3.266223 2.754094 3.984725 3.285145 23 H 3.985094 2.754509 3.266674 4.589131 2.118098 6 7 8 9 10 6 H 0.000000 7 O 4.566547 0.000000 8 O 2.920391 4.449312 0.000000 9 O 3.379666 2.242935 2.242940 0.000000 10 C 3.788699 3.544780 5.003840 3.911377 0.000000 11 C 3.369610 4.654177 5.332641 4.723228 1.483900 12 C 2.671341 5.332338 4.654185 4.723053 2.543448 13 C 2.567139 5.003412 3.544926 3.911155 2.802746 14 C 3.323777 4.282907 3.451705 3.315156 2.422333 15 C 3.879727 3.451249 4.283398 3.315243 1.347430 16 H 4.581036 3.351001 5.781895 4.337936 1.101729 17 H 4.423399 5.529131 6.367119 5.758448 2.105500 18 H 3.655034 6.366901 5.529087 5.758306 3.273007 19 H 2.676805 5.781449 3.350990 4.337612 3.898374 20 H 3.954053 4.611372 3.206918 3.330219 3.393192 21 H 4.740570 3.206297 4.611907 3.330302 2.143375 22 H 2.117783 5.620013 4.631816 4.907608 3.314613 23 H 3.285579 4.632104 5.620484 4.908033 2.145817 11 12 13 14 15 11 C 0.000000 12 C 1.522492 0.000000 13 C 2.543446 1.483902 0.000000 14 C 2.896659 2.487878 1.347430 0.000000 15 C 2.487868 2.896679 2.422334 1.445773 0.000000 16 H 2.197426 3.524866 3.898369 3.432892 2.138101 17 H 1.127488 2.163808 3.272866 3.588145 3.104223 18 H 2.163805 1.127488 2.105506 3.104331 3.588341 19 H 3.524875 2.197423 1.101729 2.138099 3.432890 20 H 3.996505 3.494753 2.143375 1.101202 2.186802 21 H 3.494746 3.996528 3.393189 2.186804 1.101202 22 H 2.174711 1.123515 2.145825 3.305346 3.770600 23 H 1.123515 2.174708 3.314735 3.770708 3.305392 16 17 18 19 20 16 H 0.000000 17 H 2.556159 0.000000 18 H 4.208518 2.240293 0.000000 19 H 4.989212 4.208370 2.556065 0.000000 20 H 4.309655 4.649915 4.011497 2.501046 0.000000 21 H 2.501049 4.011414 4.650154 4.309644 2.468895 22 H 4.187646 2.886473 1.797121 2.485082 4.236560 23 H 2.485005 1.797131 2.886340 4.187808 4.855047 21 22 23 21 H 0.000000 22 H 4.854911 0.000000 23 H 4.236588 2.277237 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2179998 0.8110439 0.6275624 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3891335410 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.757851504944E-01 A.U. after 12 cycles Convg = 0.4015D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=4.85D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.39D-03 Max=5.74D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.01D-03 Max=9.53D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=2.07D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.28D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.50D-06 Max=7.17D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.07D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.42D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-08 Max=1.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=1.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002401761 -0.000025847 -0.001426668 2 6 0.004921696 -0.000090155 -0.004516067 3 6 0.004922310 0.000091562 -0.004517116 4 6 0.002401978 0.000026567 -0.001426971 5 1 0.000315233 -0.000001868 -0.000255645 6 1 0.000315325 0.000002010 -0.000255868 7 8 0.000588848 0.000060950 0.000727220 8 8 0.000588503 -0.000060342 0.000729102 9 8 0.000760841 0.000000238 0.001173218 10 6 -0.005166801 0.000559641 0.003627526 11 6 -0.002161968 0.000009726 0.001013362 12 6 -0.002163902 -0.000009801 0.001015443 13 6 -0.005167528 -0.000561101 0.003627536 14 6 -0.000518419 -0.000118427 -0.000093470 15 6 -0.000518875 0.000117062 -0.000093107 16 1 -0.000783973 0.000047063 0.000560157 17 1 -0.000238175 0.000003003 -0.000301986 18 1 -0.000238331 -0.000002839 -0.000301432 19 1 -0.000784053 -0.000047242 0.000560046 20 1 0.000071446 0.000011358 -0.000091955 21 1 0.000071316 -0.000011461 -0.000091835 22 1 0.000191130 0.000039756 0.000169359 23 1 0.000191639 -0.000039851 0.000169151 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167528 RMS 0.001717707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 3.36355 # 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 1.445806 1.137067 -0.288047 2 6 0 0.367364 0.676596 -1.214971 3 6 0 0.367614 -0.676808 -1.214893 4 6 0 1.446244 -1.136782 -0.287946 5 1 0 -0.236818 1.384725 -1.781875 6 1 0 -0.236294 -1.385232 -1.781720 7 8 0 1.867603 2.225029 0.060286 8 8 0 1.868478 -2.224555 0.060447 9 8 0 2.087312 0.000289 0.244773 10 6 0 -1.574771 1.402560 0.440350 11 6 0 -2.520821 0.760745 -0.505415 12 6 0 -2.520420 -0.761666 -0.505286 13 6 0 -1.574196 -1.402816 0.440758 14 6 0 -0.933030 -0.723020 1.410588 15 6 0 -0.933287 0.723310 1.410352 16 1 0 -1.486126 2.497341 0.354031 17 1 0 -3.552654 1.119895 -0.227477 18 1 0 -3.552113 -1.121309 -0.227473 19 1 0 -1.485133 -2.497591 0.354793 20 1 0 -0.325986 -1.233794 2.174316 21 1 0 -0.326371 1.234551 2.173869 22 1 0 -2.332141 -1.138220 -1.547138 23 1 0 -2.332914 1.137218 -1.547364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494743 0.000000 3 C 2.304709 1.353404 0.000000 4 C 2.273848 2.304711 1.494741 0.000000 5 H 2.263644 1.089892 2.221874 3.379722 0.000000 6 H 3.379721 2.221878 1.089891 2.263631 2.769957 7 O 1.217748 2.504924 3.506666 3.405962 2.920318 8 O 3.405965 3.506667 2.504917 1.217748 4.566544 9 O 1.409855 2.355093 2.355089 1.409853 3.380169 10 C 3.118482 2.653111 3.291878 4.013129 2.593978 11 C 3.990363 2.975259 3.303480 4.402898 2.689864 12 C 4.402649 3.303262 2.975144 3.990285 3.384007 13 C 4.012800 3.291663 2.653091 3.118468 3.807763 14 C 3.464700 3.247077 2.930352 2.952485 3.888332 15 C 2.952259 2.930221 3.247243 3.465015 3.333595 16 H 3.295274 3.035178 3.996636 4.713574 2.713076 17 H 4.998856 4.066718 4.423984 5.485000 3.671655 18 H 5.484808 4.423789 4.066551 4.998747 4.437066 19 H 4.713214 3.996419 3.035101 3.295131 4.603914 20 H 3.850124 3.951909 3.504005 3.035284 4.745107 21 H 3.034986 3.503829 3.952040 3.850444 3.959607 22 H 4.586406 3.269742 2.758978 3.982683 3.287967 23 H 3.983040 2.759377 3.270180 4.586856 2.123646 6 7 8 9 10 6 H 0.000000 7 O 4.566548 0.000000 8 O 2.920293 4.449584 0.000000 9 O 3.380161 2.243162 2.243166 0.000000 10 C 3.808005 3.559613 5.015601 3.926253 0.000000 11 C 3.384263 4.660731 5.338368 4.730324 1.483715 12 C 2.689860 5.338067 4.660743 4.730153 2.544082 13 C 2.594167 5.015177 3.559761 3.926035 2.805376 14 C 3.333887 4.284607 3.453395 3.317343 2.423073 15 C 3.888582 3.452945 4.285095 3.317431 1.346769 16 H 4.604117 3.377564 5.799643 4.360810 1.101751 17 H 4.437293 5.539252 6.376277 5.769380 2.106635 18 H 3.671511 6.376057 5.539211 5.769238 3.275024 19 H 2.713232 5.799200 3.377558 4.360490 3.902119 20 H 3.959950 4.609166 3.204017 3.327176 3.393591 21 H 4.745321 3.203405 4.609700 3.327263 2.142852 22 H 2.123350 5.615434 4.627057 4.902928 3.313499 23 H 3.288387 4.627334 5.615894 4.903341 2.143874 11 12 13 14 15 11 C 0.000000 12 C 1.522411 0.000000 13 C 2.544080 1.483716 0.000000 14 C 2.897190 2.488348 1.346769 0.000000 15 C 2.488339 2.897207 2.423073 1.446329 0.000000 16 H 2.196590 3.525523 3.902115 3.434087 2.137436 17 H 1.127349 2.164013 3.274890 3.597501 3.114617 18 H 2.164011 1.127349 2.106641 3.114719 3.597685 19 H 3.525531 2.196587 1.101751 2.137434 3.434085 20 H 3.997055 3.495527 2.142853 1.101214 2.186941 21 H 3.495521 3.997074 3.393589 2.186942 1.101215 22 H 2.174133 1.123698 2.143881 3.298188 3.764150 23 H 1.123698 2.174130 3.313617 3.764258 3.298236 16 17 18 19 20 16 H 0.000000 17 H 2.550695 0.000000 18 H 4.207265 2.241204 0.000000 19 H 4.994933 4.207123 2.550607 0.000000 20 H 4.310537 4.660455 4.023573 2.500294 0.000000 21 H 2.500296 4.023494 4.660679 4.310529 2.468345 22 H 4.188972 2.886215 1.797258 2.486495 4.228831 23 H 2.486421 1.797267 2.886087 4.189125 4.847717 21 22 23 21 H 0.000000 22 H 4.847582 0.000000 23 H 4.228861 2.275437 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2152638 0.8061096 0.6251314 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8750545373 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.768694667017E-01 A.U. after 12 cycles Convg = 0.3573D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=4.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.27D-03 Max=5.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.96D-04 Max=9.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.84D-05 Max=2.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.51D-06 Max=7.25D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.04D-06 Max=1.00D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.61D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002215083 -0.000014256 -0.001279979 2 6 0.004538915 -0.000068435 -0.004067413 3 6 0.004539484 0.000069757 -0.004068350 4 6 0.002215271 0.000014918 -0.001280233 5 1 0.000317130 -0.000004240 -0.000267153 6 1 0.000317217 0.000004376 -0.000267351 7 8 0.000678721 0.000021423 0.000640087 8 8 0.000678330 -0.000020831 0.000641750 9 8 0.000803310 0.000000221 0.000917160 10 6 -0.004673518 0.000442273 0.003229565 11 6 -0.002092548 0.000011352 0.000981349 12 6 -0.002094257 -0.000011468 0.000983150 13 6 -0.004674245 -0.000443611 0.003229652 14 6 -0.000659835 -0.000092902 -0.000028828 15 6 -0.000660235 0.000091629 -0.000028495 16 1 -0.000697776 0.000028522 0.000498301 17 1 -0.000218265 0.000003538 -0.000254420 18 1 -0.000218415 -0.000003398 -0.000253945 19 1 -0.000697863 -0.000028684 0.000498214 20 1 0.000040568 0.000009125 -0.000074007 21 1 0.000040450 -0.000009222 -0.000073894 22 1 0.000151022 0.000035138 0.000162506 23 1 0.000151459 -0.000035226 0.000162332 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674245 RMS 0.001566493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 3.62232 # 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 1.452137 1.137000 -0.291679 2 6 0 0.380374 0.676316 -1.226590 3 6 0 0.380626 -0.676524 -1.226515 4 6 0 1.452576 -1.136713 -0.291579 5 1 0 -0.225870 1.384563 -1.791150 6 1 0 -0.225343 -1.385065 -1.791001 7 8 0 1.869231 2.225099 0.061645 8 8 0 1.870105 -2.224624 0.061809 9 8 0 2.089194 0.000289 0.246616 10 6 0 -1.588102 1.403696 0.449412 11 6 0 -2.526895 0.760710 -0.502506 12 6 0 -2.526498 -0.761631 -0.502372 13 6 0 -1.587529 -1.403956 0.449821 14 6 0 -0.935145 -0.723251 1.410694 15 6 0 -0.935403 0.723537 1.410458 16 1 0 -1.509403 2.499810 0.370476 17 1 0 -3.561257 1.120375 -0.235430 18 1 0 -3.560719 -1.121784 -0.235411 19 1 0 -1.508413 -2.500066 0.371236 20 1 0 -0.324870 -1.233550 2.172174 21 1 0 -0.325259 1.234305 2.171730 22 1 0 -2.327131 -1.137366 -1.542648 23 1 0 -2.327890 1.136362 -1.542882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494979 0.000000 3 C 2.304544 1.352840 0.000000 4 C 2.273714 2.304546 1.494977 0.000000 5 H 2.263936 1.089897 2.221425 3.379752 0.000000 6 H 3.379752 2.221429 1.089896 2.263925 2.769629 7 O 1.217688 2.504990 3.506383 3.405899 2.920410 8 O 3.405902 3.506383 2.504983 1.217688 4.566487 9 O 1.409864 2.355295 2.355292 1.409863 3.380566 10 C 3.140604 2.685696 3.318424 4.030939 2.622244 11 C 4.002341 2.997271 3.323178 4.413717 2.710076 12 C 4.413472 3.322964 2.997165 4.002268 3.399999 13 C 4.030614 3.318211 2.685683 3.140594 3.827780 14 C 3.472423 3.262613 2.947594 2.961401 3.898430 15 C 2.961177 2.947460 3.262780 3.472738 3.345248 16 H 3.326623 3.073599 4.026374 4.736659 2.750247 17 H 5.013737 4.088526 4.444045 5.498738 3.689833 18 H 5.498545 4.443852 4.088367 5.013632 4.452339 19 H 4.736302 4.026160 3.073529 3.326486 4.627220 20 H 3.853289 3.961887 3.515549 3.039534 4.751026 21 H 3.039241 3.515373 3.962021 3.853611 3.966973 22 H 4.584815 3.274129 2.764826 3.981376 3.291987 23 H 3.981722 2.765209 3.274554 4.585254 2.131134 6 7 8 9 10 6 H 0.000000 7 O 4.566489 0.000000 8 O 2.920388 4.449723 0.000000 9 O 3.380559 2.243296 2.243300 0.000000 10 C 3.828023 3.574664 5.027339 3.941216 0.000000 11 C 3.400253 4.667829 5.344557 4.737901 1.483547 12 C 2.710083 5.344260 4.667845 4.737734 2.544627 13 C 2.622440 5.026919 3.574812 3.941001 2.807652 14 C 3.345545 4.286867 3.455871 3.320424 2.423699 15 C 3.898684 3.455425 4.287352 3.320513 1.346195 16 H 4.627424 3.403824 5.816926 4.383247 1.101767 17 H 4.452568 5.549673 6.385692 5.780533 2.107752 18 H 3.689704 6.385471 5.549635 5.780392 3.276928 19 H 2.750412 5.816486 3.403821 4.382931 3.905358 20 H 3.967319 4.607675 3.202152 3.325333 3.393926 21 H 4.751244 3.201550 4.608208 3.325424 2.142392 22 H 2.130856 5.611540 4.623116 4.898945 3.312320 23 H 3.292395 4.623384 5.611990 4.899347 2.141959 11 12 13 14 15 11 C 0.000000 12 C 1.522342 0.000000 13 C 2.544625 1.483549 0.000000 14 C 2.897610 2.488715 1.346196 0.000000 15 C 2.488707 2.897625 2.423700 1.446788 0.000000 16 H 2.195872 3.526095 3.905354 3.435105 2.136864 17 H 1.127206 2.164239 3.276800 3.606264 3.124346 18 H 2.164236 1.127205 2.107758 3.124441 3.606436 19 H 3.526102 2.195869 1.101767 2.136862 3.435104 20 H 3.997487 3.496151 2.142393 1.101223 2.187042 21 H 3.496146 3.997504 3.393924 2.187043 1.101224 22 H 2.173590 1.123876 2.141964 3.291101 3.757753 23 H 1.123876 2.173588 3.312433 3.757859 3.291149 16 17 18 19 20 16 H 0.000000 17 H 2.545597 0.000000 18 H 4.206060 2.242159 0.000000 19 H 4.999876 4.205925 2.545514 0.000000 20 H 4.311289 4.670302 4.034808 2.499642 0.000000 21 H 2.499644 4.034734 4.670513 4.311282 2.467855 22 H 4.190200 2.886049 1.797457 2.488011 4.221161 23 H 2.487941 1.797465 2.885926 4.190345 4.840476 21 22 23 21 H 0.000000 22 H 4.840343 0.000000 23 H 4.221192 2.273729 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2125965 0.8010303 0.6226180 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3515379314 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.778598911705E-01 A.U. after 12 cycles Convg = 0.2693D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=4.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.15D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.81D-04 Max=9.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.99D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.88D-05 Max=2.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.49D-06 Max=7.23D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.02D-06 Max=9.32D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.32D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.57D-08 Max=9.85D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002052641 -0.000006604 -0.001158287 2 6 0.004206837 -0.000051859 -0.003689222 3 6 0.004207363 0.000053106 -0.003690055 4 6 0.002052805 0.000007220 -0.001158509 5 1 0.000316845 -0.000005484 -0.000273218 6 1 0.000316927 0.000005614 -0.000273393 7 8 0.000745152 -0.000008226 0.000555314 8 8 0.000744724 0.000008796 0.000556769 9 8 0.000837228 0.000000207 0.000707818 10 6 -0.004243794 0.000350995 0.002890584 11 6 -0.002014709 0.000012425 0.000947894 12 6 -0.002016209 -0.000012592 0.000949441 13 6 -0.004244539 -0.000352222 0.002890755 14 6 -0.000790182 -0.000073563 0.000044963 15 6 -0.000790509 0.000072386 0.000045254 16 1 -0.000621234 0.000015296 0.000443233 17 1 -0.000200986 0.000003813 -0.000214500 18 1 -0.000201126 -0.000003697 -0.000214102 19 1 -0.000621328 -0.000015440 0.000443172 20 1 0.000014007 0.000007620 -0.000057024 21 1 0.000013902 -0.000007711 -0.000056922 22 1 0.000117909 0.000031202 0.000155090 23 1 0.000118277 -0.000031281 0.000154945 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244539 RMS 0.001437692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 3.88109 # 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 1.458538 1.136950 -0.295270 2 6 0 0.393522 0.676073 -1.238106 3 6 0 0.393775 -0.676278 -1.238034 4 6 0 1.458978 -1.136661 -0.295171 5 1 0 -0.213963 1.384298 -1.801391 6 1 0 -0.213433 -1.384795 -1.801249 7 8 0 1.871136 2.225112 0.062919 8 8 0 1.872009 -2.224635 0.063087 9 8 0 2.091310 0.000290 0.248164 10 6 0 -1.601301 1.404677 0.458258 11 6 0 -2.533247 0.760682 -0.499454 12 6 0 -2.532855 -0.761604 -0.499315 13 6 0 -1.600731 -1.404941 0.458667 14 6 0 -0.937847 -0.723441 1.411056 15 6 0 -0.938106 0.723724 1.410821 16 1 0 -1.531982 2.501921 0.386405 17 1 0 -3.569883 1.120869 -0.242714 18 1 0 -3.569348 -1.122274 -0.242682 19 1 0 -1.530995 -2.502181 0.387163 20 1 0 -0.324636 -1.233327 2.170460 21 1 0 -0.325029 1.234077 2.170020 22 1 0 -2.322834 -1.136555 -1.537963 23 1 0 -2.323581 1.135549 -1.538204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495195 0.000000 3 C 2.304414 1.352351 0.000000 4 C 2.273611 2.304415 1.495193 0.000000 5 H 2.264253 1.089913 2.220966 3.379743 0.000000 6 H 3.379742 2.220969 1.089912 2.264243 2.769093 7 O 1.217634 2.505101 3.506157 3.405821 2.920660 8 O 3.405824 3.506157 2.505095 1.217634 4.566394 9 O 1.409864 2.355454 2.355452 1.409863 3.380893 10 C 3.162610 2.718057 3.344863 4.048625 2.651628 11 C 4.014675 3.019725 3.343323 4.424873 2.731851 12 C 4.424631 3.343113 3.019627 4.014607 3.417243 13 C 4.048303 3.344653 2.718050 3.162604 3.848485 14 C 3.480700 3.278604 2.965320 2.970982 3.909781 15 C 2.970759 2.965185 3.278773 3.481014 3.358429 16 H 3.357237 3.111322 4.055649 4.759167 2.787957 17 H 5.028721 4.110623 4.464413 5.512588 3.709591 18 H 5.512395 4.464220 4.110472 5.028621 4.468902 19 H 4.758813 4.055437 3.111259 3.357107 4.650705 20 H 3.857169 3.972390 3.527642 3.044661 4.758131 21 H 3.044372 3.527465 3.972527 3.857493 3.975803 22 H 4.583873 3.279349 2.771602 3.980783 3.297185 23 H 3.981119 2.771971 3.279762 4.584301 2.140474 6 7 8 9 10 6 H 0.000000 7 O 4.566396 0.000000 8 O 2.920641 4.449747 0.000000 9 O 3.380886 2.243351 2.243354 0.000000 10 C 3.848727 3.589878 5.039043 3.956238 0.000000 11 C 3.417495 4.675404 5.351154 4.745909 1.483396 12 C 2.731870 5.350860 4.675423 4.745746 2.545095 13 C 2.651833 5.038626 3.590028 3.956027 2.809618 14 C 3.358730 4.289735 3.459176 3.324440 2.424228 15 C 3.910038 3.458735 4.290217 3.324529 1.345698 16 H 4.650909 3.429647 5.833697 4.405169 1.101777 17 H 4.469131 5.560346 6.395318 5.791870 2.108843 18 H 3.709476 6.395096 5.560311 5.791729 3.278720 19 H 2.788130 5.833261 3.429649 4.404858 3.908137 20 H 3.976152 4.606945 3.201400 3.324730 3.394197 21 H 4.758353 3.200807 4.607476 3.324825 2.141987 22 H 2.140214 5.608299 4.619955 4.895644 3.311097 23 H 3.297582 4.620215 5.608738 4.896037 2.140088 11 12 13 14 15 11 C 0.000000 12 C 1.522285 0.000000 13 C 2.545094 1.483397 0.000000 14 C 2.897925 2.488980 1.345698 0.000000 15 C 2.488974 2.897938 2.424228 1.447165 0.000000 16 H 2.195265 3.526590 3.908134 3.435967 2.136376 17 H 1.127060 2.164480 3.278598 3.614421 3.133392 18 H 2.164477 1.127059 2.108849 3.133482 3.614584 19 H 3.526595 2.195263 1.101777 2.136375 3.435965 20 H 3.997809 3.496635 2.141987 1.101230 2.187109 21 H 3.496630 3.997823 3.394195 2.187110 1.101230 22 H 2.173081 1.124049 2.140092 3.284138 3.751458 23 H 1.124049 2.173079 3.311207 3.751564 3.284188 16 17 18 19 20 16 H 0.000000 17 H 2.540892 0.000000 18 H 4.204925 2.243143 0.000000 19 H 5.004102 4.204795 2.540813 0.000000 20 H 4.311915 4.679452 4.045213 2.499088 0.000000 21 H 2.499089 4.045142 4.679650 4.311909 2.467404 22 H 4.191318 2.885960 1.797708 2.489589 4.213616 23 H 2.489522 1.797715 2.885841 4.191457 4.833378 21 22 23 21 H 0.000000 22 H 4.833246 0.000000 23 H 4.213650 2.272104 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2099784 0.7958208 0.6200300 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8189223737 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.787702044013E-01 A.U. after 12 cycles Convg = 0.3137D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=4.49D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.05D-03 Max=5.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.67D-04 Max=8.76D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.89D-05 Max=2.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.46D-06 Max=7.15D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.91D-07 Max=8.73D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.29D-07 Max=1.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.54D-08 Max=9.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.86D-09 Max=1.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001912165 -0.000001699 -0.001059074 2 6 0.003918454 -0.000039057 -0.003370149 3 6 0.003918937 0.000040236 -0.003370891 4 6 0.001912309 0.000002274 -0.001059272 5 1 0.000314964 -0.000006075 -0.000274990 6 1 0.000315044 0.000006199 -0.000275144 7 8 0.000790817 -0.000029199 0.000473441 8 8 0.000790363 0.000029741 0.000474701 9 8 0.000859976 0.000000198 0.000539663 10 6 -0.003868946 0.000278871 0.002601497 11 6 -0.001931140 0.000012884 0.000912673 12 6 -0.001932446 -0.000013101 0.000913989 13 6 -0.003869711 -0.000279997 0.002601751 14 6 -0.000907221 -0.000058448 0.000125539 15 6 -0.000907461 0.000057362 0.000125775 16 1 -0.000553984 0.000006115 0.000394739 17 1 -0.000185820 0.000003943 -0.000181238 18 1 -0.000185948 -0.000003851 -0.000180910 19 1 -0.000554086 -0.000006243 0.000394703 20 1 -0.000009046 0.000006499 -0.000040749 21 1 -0.000009133 -0.000006584 -0.000040661 22 1 0.000090803 0.000027809 0.000147366 23 1 0.000091110 -0.000027879 0.000147242 ------------------------------------------------------------------- Cartesian Forces: Max 0.003918937 RMS 0.001327820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 4.13985 # 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 1.465005 1.136912 -0.298836 2 6 0 0.406791 0.675863 -1.249530 3 6 0 0.407046 -0.676064 -1.249460 4 6 0 1.465445 -1.136621 -0.298738 5 1 0 -0.201174 1.383965 -1.812496 6 1 0 -0.200640 -1.384457 -1.812360 7 8 0 1.873289 2.225077 0.064084 8 8 0 1.874161 -2.224599 0.064255 9 8 0 2.093639 0.000290 0.249440 10 6 0 -1.614339 1.405518 0.466890 11 6 0 -2.539821 0.760658 -0.496282 12 6 0 -2.539433 -0.761581 -0.496139 13 6 0 -1.613771 -1.405786 0.467299 14 6 0 -0.941158 -0.723598 1.411730 15 6 0 -0.941418 0.723878 1.411496 16 1 0 -1.553793 2.503705 0.401769 17 1 0 -3.578499 1.121368 -0.249361 18 1 0 -3.577968 -1.122770 -0.249317 19 1 0 -1.552810 -2.503971 0.402527 20 1 0 -0.325309 -1.233118 2.169247 21 1 0 -0.325706 1.233865 2.168810 22 1 0 -2.319209 -1.135785 -1.533123 23 1 0 -2.319944 1.134776 -1.533370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495393 0.000000 3 C 2.304311 1.351928 0.000000 4 C 2.273533 2.304312 1.495391 0.000000 5 H 2.264586 1.089936 2.220509 3.379709 0.000000 6 H 3.379709 2.220511 1.089935 2.264578 2.768422 7 O 1.217584 2.505247 3.505979 3.405729 2.921030 8 O 3.405731 3.505979 2.505242 1.217584 4.566284 9 O 1.409857 2.355582 2.355579 1.409856 3.381169 10 C 3.184470 2.750175 3.371178 4.066169 2.681995 11 C 4.027305 3.042548 3.363848 4.436310 2.755032 12 C 4.436071 3.363641 3.042457 4.027241 3.435640 13 C 4.065851 3.370970 2.750175 3.184468 3.869833 14 C 3.489579 3.295112 2.983597 2.981280 3.922376 15 C 2.981058 2.983460 3.295282 3.489892 3.373099 16 H 3.387051 3.148283 4.084407 4.781055 2.826016 17 H 5.043771 4.132960 4.485035 5.526512 3.730774 18 H 5.526318 4.484843 4.132816 5.043674 4.486646 19 H 4.780706 4.084198 3.148228 3.386928 4.674322 20 H 3.861827 3.983493 3.540369 3.050748 4.766425 21 H 3.050463 3.540193 3.983633 3.862152 3.986080 22 H 4.583546 3.285357 2.779258 3.980868 3.303523 23 H 3.981196 2.779614 3.285760 4.583965 2.151556 6 7 8 9 10 6 H 0.000000 7 O 4.566286 0.000000 8 O 2.921014 4.449677 0.000000 9 O 3.381163 2.243343 2.243345 0.000000 10 C 3.870075 3.605202 5.050693 3.971278 0.000000 11 C 3.435891 4.683383 5.358097 4.754283 1.483260 12 C 2.755061 5.357807 4.683405 4.754124 2.545494 13 C 2.682208 5.050281 3.605354 3.971071 2.811303 14 C 3.373404 4.293245 3.463339 3.329404 2.424671 15 C 3.922636 3.462903 4.293724 3.329493 1.345265 16 H 4.674526 3.454933 5.849928 4.426517 1.101782 17 H 4.486876 5.571214 6.405105 5.803341 2.109901 18 H 3.730673 6.404882 5.571182 5.803202 3.280401 19 H 2.826198 5.849495 3.454939 4.426211 3.910503 20 H 3.986432 4.607023 3.201827 3.325397 3.394410 21 H 4.766651 3.201242 4.607553 3.325495 2.141629 22 H 2.151312 5.605667 4.617519 4.892997 3.309850 23 H 3.303910 4.617772 5.606098 4.893382 2.138275 11 12 13 14 15 11 C 0.000000 12 C 1.522240 0.000000 13 C 2.545493 1.483261 0.000000 14 C 2.898146 2.489154 1.345265 0.000000 15 C 2.489149 2.898156 2.424671 1.447476 0.000000 16 H 2.194757 3.527013 3.910500 3.436689 2.135963 17 H 1.126914 2.164730 3.280284 3.621974 3.141758 18 H 2.164727 1.126913 2.109907 3.141844 3.622127 19 H 3.527018 2.194755 1.101782 2.135962 3.436688 20 H 3.998031 3.496995 2.141629 1.101233 2.187146 21 H 3.496991 3.998043 3.394408 2.187148 1.101233 22 H 2.172603 1.124216 2.138277 3.277358 3.745321 23 H 1.124216 2.172601 3.309957 3.745427 3.277409 16 17 18 19 20 16 H 0.000000 17 H 2.536584 0.000000 18 H 4.203870 2.244139 0.000000 19 H 5.007676 4.203744 2.536510 0.000000 20 H 4.312424 4.687912 4.054802 2.498625 0.000000 21 H 2.498625 4.054735 4.688100 4.312419 2.466983 22 H 4.192321 2.885931 1.797999 2.491192 4.206263 23 H 2.491128 1.798005 2.885816 4.192454 4.826476 21 22 23 21 H 0.000000 22 H 4.826345 0.000000 23 H 4.206298 2.270561 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2073900 0.7904986 0.6173770 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2777787829 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.796120244021E-01 A.U. after 12 cycles Convg = 0.3058D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=4.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.96D-03 Max=4.83D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.53D-04 Max=8.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.92D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.89D-05 Max=2.91D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.43D-06 Max=7.02D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.68D-07 Max=8.26D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.26D-07 Max=1.04D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.53D-08 Max=1.04D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.84D-09 Max=1.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001790305 0.000001334 -0.000978600 2 6 0.003667129 -0.000029078 -0.003100040 3 6 0.003667570 0.000030197 -0.003100697 4 6 0.001790432 -0.000000792 -0.000978776 5 1 0.000311830 -0.000006325 -0.000273394 6 1 0.000311904 0.000006445 -0.000273528 7 8 0.000819137 -0.000042988 0.000394843 8 8 0.000818672 0.000043500 0.000395922 9 8 0.000870921 0.000000185 0.000406281 10 6 -0.003540835 0.000221279 0.002354075 11 6 -0.001843869 0.000012829 0.000875909 12 6 -0.001844994 -0.000013091 0.000877020 13 6 -0.003541620 -0.000222313 0.002354404 14 6 -0.001010270 -0.000046301 0.000210058 15 6 -0.001010418 0.000045301 0.000210229 16 1 -0.000495160 -0.000000045 0.000352228 17 1 -0.000172339 0.000003968 -0.000153586 18 1 -0.000172452 -0.000003897 -0.000153322 19 1 -0.000495268 -0.000000067 0.000352215 20 1 -0.000029154 0.000005588 -0.000025134 21 1 -0.000029222 -0.000005668 -0.000025061 22 1 0.000068725 0.000024833 0.000139530 23 1 0.000068976 -0.000024894 0.000139423 ------------------------------------------------------------------- Cartesian Forces: Max 0.003667570 RMS 0.001233667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 4.39862 # 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 1.471533 1.136883 -0.302393 2 6 0 0.420169 0.675681 -1.260869 3 6 0 0.420426 -0.675878 -1.260802 4 6 0 1.471973 -1.136589 -0.302295 5 1 0 -0.187582 1.383595 -1.824357 6 1 0 -0.187045 -1.384081 -1.824227 7 8 0 1.875662 2.225007 0.065118 8 8 0 1.876533 -2.224527 0.065292 9 8 0 2.096156 0.000291 0.250477 10 6 0 -1.627188 1.406233 0.475313 11 6 0 -2.546562 0.760639 -0.493015 12 6 0 -2.546178 -0.761563 -0.492868 13 6 0 -1.626624 -1.406504 0.475724 14 6 0 -0.945086 -0.723727 1.412765 15 6 0 -0.945346 0.724003 1.412531 16 1 0 -1.574791 2.505197 0.416537 17 1 0 -3.587075 1.121867 -0.255411 18 1 0 -3.586547 -1.123266 -0.255357 19 1 0 -1.573812 -2.505468 0.417295 20 1 0 -0.326905 -1.232923 2.168599 21 1 0 -0.327305 1.233667 2.168165 22 1 0 -2.316206 -1.135055 -1.528166 23 1 0 -2.316931 1.134044 -1.528420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495576 0.000000 3 C 2.304230 1.351559 0.000000 4 C 2.273472 2.304231 1.495574 0.000000 5 H 2.264928 1.089964 2.220066 3.379663 0.000000 6 H 3.379663 2.220068 1.089963 2.264921 2.767676 7 O 1.217538 2.505416 3.505840 3.405626 2.921484 8 O 3.405627 3.505839 2.505412 1.217538 4.566168 9 O 1.409844 2.355684 2.355683 1.409843 3.381408 10 C 3.206158 2.782033 3.397353 4.083555 2.713201 11 C 4.040170 3.065666 3.384685 4.447974 2.779448 12 C 4.447738 3.384481 3.065583 4.040111 3.455074 13 C 4.083241 3.397148 2.782040 3.206161 3.891769 14 C 3.499098 3.312188 3.002478 2.992334 3.936188 15 C 2.992113 3.002339 3.312357 3.499410 3.389205 16 H 3.416026 3.184445 4.112614 4.802302 2.864253 17 H 5.058848 4.155482 4.505858 5.540469 3.753218 18 H 5.540275 4.505667 4.155346 5.058755 4.505449 19 H 4.801957 4.112409 3.184398 3.415911 4.698025 20 H 3.867320 3.995265 3.553814 3.057869 4.775906 21 H 3.057587 3.553637 3.995407 3.867646 3.997778 22 H 4.583796 3.292106 2.787737 3.981590 3.310946 23 H 3.981910 2.788082 3.292500 4.584207 2.164251 6 7 8 9 10 6 H 0.000000 7 O 4.566169 0.000000 8 O 2.921470 4.449534 0.000000 9 O 3.381403 2.243287 2.243289 0.000000 10 C 3.892011 3.620582 5.062272 3.986291 0.000000 11 C 3.455324 4.691689 5.365323 4.762954 1.483138 12 C 2.779487 5.365036 4.691714 4.762798 2.545831 13 C 2.713422 5.061865 3.620735 3.986088 2.812737 14 C 3.389514 4.297418 3.468374 3.335306 2.425038 15 C 3.936450 3.467942 4.297893 3.335396 1.344888 16 H 4.698228 3.479602 5.865604 4.447244 1.101782 17 H 4.505681 5.582217 6.414999 5.814892 2.110919 18 H 3.753130 6.414777 5.582189 5.814753 3.281970 19 H 2.864445 5.865176 3.479614 4.446945 3.912495 20 H 3.998133 4.607951 3.203485 3.327346 3.394569 21 H 4.776135 3.202908 4.608479 3.327447 2.141313 22 H 2.164022 5.603599 4.615747 4.890963 3.308598 23 H 3.311324 4.615994 5.604022 4.891340 2.136534 11 12 13 14 15 11 C 0.000000 12 C 1.522202 0.000000 13 C 2.545830 1.483139 0.000000 14 C 2.898286 2.489249 1.344888 0.000000 15 C 2.489245 2.898295 2.425038 1.447731 0.000000 16 H 2.194334 3.527369 3.912493 3.437288 2.135616 17 H 1.126769 2.164986 3.281858 3.628930 3.149454 18 H 2.164983 1.126769 2.110925 3.149536 3.629076 19 H 3.527373 2.194332 1.101782 2.135616 3.437288 20 H 3.998169 3.497250 2.141314 1.101233 2.187160 21 H 3.497246 3.998179 3.394568 2.187161 1.101233 22 H 2.172155 1.124378 2.136536 3.270816 3.739392 23 H 1.124378 2.172153 3.308701 3.739498 3.270867 16 17 18 19 20 16 H 0.000000 17 H 2.532667 0.000000 18 H 4.202898 2.245134 0.000000 19 H 5.010665 4.202775 2.532596 0.000000 20 H 4.312828 4.695697 4.063601 2.498242 0.000000 21 H 2.498242 4.063536 4.695876 4.312824 2.466590 22 H 4.193209 2.885951 1.798318 2.492789 4.199163 23 H 2.492727 1.798323 2.885838 4.193337 4.819822 21 22 23 21 H 0.000000 22 H 4.819692 0.000000 23 H 4.199200 2.269099 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2048129 0.7850824 0.6146694 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7288514630 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.803950003660E-01 A.U. after 12 cycles Convg = 0.3174D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=4.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.65D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.40D-04 Max=8.33D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.88D-05 Max=2.98D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.38D-06 Max=6.88D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.48D-07 Max=7.89D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.24D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.51D-08 Max=1.17D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.81D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001683630 0.000003091 -0.000913089 2 6 0.003446723 -0.000021245 -0.002869911 3 6 0.003447120 0.000022310 -0.002870487 4 6 0.001683741 -0.000002580 -0.000913246 5 1 0.000307633 -0.000006423 -0.000269188 6 1 0.000307702 0.000006539 -0.000269302 7 8 0.000833667 -0.000051140 0.000319896 8 8 0.000833201 0.000051617 0.000320809 9 8 0.000870690 0.000000174 0.000301412 10 6 -0.003252140 0.000175070 0.002141078 11 6 -0.001754534 0.000012392 0.000838091 12 6 -0.001755491 -0.000012691 0.000839022 13 6 -0.003252940 -0.000176022 0.002141472 14 6 -0.001099578 -0.000036338 0.000295688 15 6 -0.001099635 0.000035418 0.000295791 16 1 -0.000443704 -0.000003984 0.000314954 17 1 -0.000160210 0.000003906 -0.000130559 18 1 -0.000160307 -0.000003854 -0.000130351 19 1 -0.000443818 0.000003886 0.000314962 20 1 -0.000046732 0.000004802 -0.000010235 21 1 -0.000046780 -0.000004876 -0.000010179 22 1 0.000050781 0.000022187 0.000131733 23 1 0.000050982 -0.000022239 0.000131638 ------------------------------------------------------------------- Cartesian Forces: Max 0.003447120 RMS 0.001152411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 4.65739 # 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 1.478114 1.136859 -0.305955 2 6 0 0.433642 0.675523 -1.272133 3 6 0 0.433899 -0.675716 -1.272068 4 6 0 1.478555 -1.136564 -0.305858 5 1 0 -0.173273 1.383210 -1.836864 6 1 0 -0.172734 -1.383691 -1.836739 7 8 0 1.878225 2.224910 0.066003 8 8 0 1.879094 -2.224430 0.066180 9 8 0 2.098830 0.000291 0.251303 10 6 0 -1.639827 1.406835 0.483534 11 6 0 -2.553416 0.760623 -0.489677 12 6 0 -2.553036 -0.761549 -0.489527 13 6 0 -1.639265 -1.407110 0.483946 14 6 0 -0.949628 -0.723833 1.414201 15 6 0 -0.949889 0.724105 1.413968 16 1 0 -1.594951 2.506429 0.430691 17 1 0 -3.595578 1.122359 -0.260906 18 1 0 -3.595053 -1.123756 -0.260843 19 1 0 -1.593977 -2.506704 0.431451 20 1 0 -0.329431 -1.232741 2.168572 21 1 0 -0.329832 1.233482 2.168139 22 1 0 -2.313775 -1.134366 -1.523130 23 1 0 -2.314492 1.133353 -1.523390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495745 0.000000 3 C 2.304168 1.351239 0.000000 4 C 2.273423 2.304168 1.495744 0.000000 5 H 2.265271 1.089994 2.219646 3.379612 0.000000 6 H 3.379611 2.219647 1.089994 2.265265 2.766901 7 O 1.217496 2.505600 3.505730 3.405514 2.921987 8 O 3.405515 3.505730 2.505596 1.217495 4.566054 9 O 1.409827 2.355769 2.355767 1.409826 3.381621 10 C 3.227651 2.813619 3.423374 4.100771 2.745102 11 C 4.053214 3.089011 3.405768 4.459809 2.804926 12 C 4.459576 3.405567 3.088935 4.053158 3.475425 13 C 4.100461 3.423174 2.813634 3.227660 3.914228 14 C 3.509280 3.329869 3.022004 3.004168 3.951175 15 C 3.003947 3.021863 3.330039 3.509591 3.406679 16 H 3.444140 3.219785 4.140250 4.822898 2.902516 17 H 5.073913 4.178140 4.526832 5.554420 3.776753 18 H 5.554227 4.526642 4.178010 5.073824 4.525185 19 H 4.822558 4.140049 3.219748 3.444033 4.721767 20 H 3.873695 4.007768 3.568046 3.066083 4.786555 21 H 3.065803 3.567868 4.007911 3.874022 4.010858 22 H 4.584583 3.299545 2.796982 3.982904 3.319393 23 H 3.983218 2.797316 3.299932 4.584988 2.178420 6 7 8 9 10 6 H 0.000000 7 O 4.566055 0.000000 8 O 2.921975 4.449340 0.000000 9 O 3.381616 2.243196 2.243198 0.000000 10 C 3.914468 3.635968 5.073763 4.001231 0.000000 11 C 3.475674 4.700250 5.372771 4.771849 1.483028 12 C 2.804974 5.372487 4.700277 4.771696 2.546111 13 C 2.745331 5.073360 3.636123 4.001032 2.813945 14 C 3.406992 4.302264 3.474281 3.342123 2.425337 15 C 3.951439 3.473852 4.302736 3.342212 1.344560 16 H 4.721968 3.503598 5.880721 4.467317 1.101778 17 H 4.525417 5.593301 6.424953 5.826464 2.111891 18 H 3.776676 6.424730 5.593274 5.826326 3.283427 19 H 2.902719 5.880299 3.503616 4.467024 3.914154 20 H 4.011216 4.609761 3.206413 3.330576 3.394680 21 H 4.786787 3.205842 4.610287 3.330678 2.141035 22 H 2.178204 5.602048 4.614574 4.889493 3.307357 23 H 3.319763 4.614818 5.602464 4.889865 2.134879 11 12 13 14 15 11 C 0.000000 12 C 1.522172 0.000000 13 C 2.546111 1.483029 0.000000 14 C 2.898361 2.489280 1.344560 0.000000 15 C 2.489276 2.898368 2.425337 1.447938 0.000000 16 H 2.193985 3.527663 3.914152 3.437779 2.135326 17 H 1.126628 2.165241 3.283318 3.635307 3.156498 18 H 2.165238 1.126628 2.111897 3.156578 3.635447 19 H 3.527666 2.193983 1.101778 2.135325 3.437778 20 H 3.998237 3.497417 2.141036 1.101230 2.187154 21 H 3.497414 3.998245 3.394679 2.187156 1.101230 22 H 2.171736 1.124533 2.134879 3.264560 3.733718 23 H 1.124533 2.171734 3.307459 3.733823 3.264613 16 17 18 19 20 16 H 0.000000 17 H 2.529124 0.000000 18 H 4.202008 2.246115 0.000000 19 H 5.013133 4.201888 2.529056 0.000000 20 H 4.313139 4.702827 4.071636 2.497928 0.000000 21 H 2.497928 4.071573 4.702998 4.313136 2.466223 22 H 4.193986 2.886007 1.798653 2.494355 4.192370 23 H 2.494295 1.798657 2.885897 4.194110 4.813466 21 22 23 21 H 0.000000 22 H 4.813336 0.000000 23 H 4.192408 2.267720 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2022316 0.7795912 0.6119176 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1730220902 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.811270356024E-01 A.U. after 12 cycles Convg = 0.3054D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.79D-03 Max=4.49D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.28D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.87D-05 Max=3.03D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.33D-06 Max=6.72D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.30D-07 Max=7.67D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.23D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.51D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.78D-09 Max=1.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001589156 0.000003992 -0.000859216 2 6 0.003251722 -0.000015080 -0.002671991 3 6 0.003252075 0.000016093 -0.002672490 4 6 0.001589251 -0.000003510 -0.000859357 5 1 0.000302479 -0.000006465 -0.000262988 6 1 0.000302542 0.000006577 -0.000263084 7 8 0.000837691 -0.000055087 0.000248979 8 8 0.000837238 0.000055529 0.000249744 9 8 0.000860603 0.000000163 0.000219425 10 6 -0.002996494 0.000137974 0.001956336 11 6 -0.001664527 0.000011717 0.000799764 12 6 -0.001665331 -0.000012044 0.000800540 13 6 -0.002997301 -0.000138849 0.001956780 14 6 -0.001175870 -0.000028066 0.000379893 15 6 -0.001175841 0.000027219 0.000379927 16 1 -0.000398576 -0.000006304 0.000282176 17 1 -0.000149183 0.000003763 -0.000111298 18 1 -0.000149265 -0.000003728 -0.000111139 19 1 -0.000398693 0.000006218 0.000282202 20 1 -0.000062102 0.000004109 0.000003849 21 1 -0.000062131 -0.000004178 0.000003887 22 1 0.000036200 0.000019802 0.000124073 23 1 0.000036357 -0.000019846 0.000123988 ------------------------------------------------------------------- Cartesian Forces: Max 0.003252075 RMS 0.001081660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 4.91617 # 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 1.484742 1.136840 -0.309534 2 6 0 0.447194 0.675385 -1.283328 3 6 0 0.447453 -0.675574 -1.283265 4 6 0 1.485183 -1.136542 -0.309437 5 1 0 -0.158335 1.382827 -1.849910 6 1 0 -0.157792 -1.383303 -1.849789 7 8 0 1.880951 2.224797 0.066722 8 8 0 1.881819 -2.224315 0.066901 9 8 0 2.101629 0.000292 0.251949 10 6 0 -1.652236 1.407336 0.491557 11 6 0 -2.560334 0.760610 -0.486290 12 6 0 -2.559957 -0.761537 -0.486137 13 6 0 -1.651678 -1.407615 0.491971 14 6 0 -0.954775 -0.723919 1.416070 15 6 0 -0.955035 0.724188 1.415837 16 1 0 -1.614261 2.507434 0.444223 17 1 0 -3.603981 1.122837 -0.265886 18 1 0 -3.603459 -1.124233 -0.265817 19 1 0 -1.613292 -2.507714 0.444984 20 1 0 -0.332884 -1.232573 2.169209 21 1 0 -0.333286 1.233310 2.168778 22 1 0 -2.311867 -1.133720 -1.518048 23 1 0 -2.312578 1.132705 -1.518313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495902 0.000000 3 C 2.304119 1.350959 0.000000 4 C 2.273382 2.304120 1.495900 0.000000 5 H 2.265606 1.090025 2.219252 3.379561 0.000000 6 H 3.379560 2.219253 1.090024 2.265600 2.766130 7 O 1.217456 2.505788 3.505643 3.405397 2.922512 8 O 3.405398 3.505642 2.505784 1.217456 4.565946 9 O 1.409806 2.355840 2.355839 1.409806 3.381812 10 C 3.248930 2.844920 3.449231 4.117804 2.777554 11 C 4.066379 3.112516 3.427036 4.471765 2.831292 12 C 4.471534 3.426838 3.112446 4.066327 3.496565 13 C 4.117498 3.449034 2.844942 3.248944 3.937137 14 C 3.520139 3.348181 3.042202 3.016792 3.967281 15 C 3.016571 3.042058 3.348351 3.520448 3.425440 16 H 3.471383 3.254294 4.167303 4.842842 2.940664 17 H 5.088930 4.200883 4.547907 5.568329 3.801211 18 H 5.568137 4.547718 4.200759 5.088844 4.545721 19 H 4.842508 4.167107 3.254267 3.471284 4.745498 20 H 3.880985 4.021049 3.583120 3.075431 4.798343 21 H 3.075152 3.582940 4.021192 3.881312 4.025272 22 H 4.585869 3.307623 2.806932 3.984764 3.328790 23 H 3.985073 2.807258 3.308004 4.586268 2.193919 6 7 8 9 10 6 H 0.000000 7 O 4.565947 0.000000 8 O 2.922502 4.449111 0.000000 9 O 3.381808 2.243084 2.243086 0.000000 10 C 3.937376 3.651320 5.085151 4.016053 0.000000 11 C 3.496813 4.709000 5.380384 4.780898 1.482931 12 C 2.831349 5.380103 4.709029 4.780747 2.546341 13 C 2.777792 5.084754 3.651477 4.015859 2.814951 14 C 3.425757 4.307785 3.481051 3.349816 2.425577 15 C 3.967547 3.480626 4.308252 3.349904 1.344274 16 H 4.745696 3.526882 5.895286 4.486710 1.101770 17 H 4.545955 5.604412 6.434919 5.838001 2.112811 18 H 3.801145 6.434697 5.604387 5.837865 3.284772 19 H 2.940878 5.894868 3.526906 4.486424 3.915520 20 H 4.025633 4.612474 3.210632 3.335070 3.394750 21 H 4.798577 3.210067 4.612998 3.335173 2.140790 22 H 2.193714 5.600969 4.613943 4.888540 3.306144 23 H 3.329155 4.614183 5.601379 4.888907 2.133319 11 12 13 14 15 11 C 0.000000 12 C 1.522147 0.000000 13 C 2.546341 1.482931 0.000000 14 C 2.898383 2.489261 1.344274 0.000000 15 C 2.489257 2.898389 2.425577 1.448107 0.000000 16 H 2.193696 3.527900 3.915519 3.438175 2.135083 17 H 1.126493 2.165493 3.284665 3.641123 3.162915 18 H 2.165490 1.126492 2.112817 3.162992 3.641259 19 H 3.527903 2.193695 1.101771 2.135082 3.438175 20 H 3.998249 3.497513 2.140791 1.101225 2.187134 21 H 3.497510 3.998256 3.394749 2.187135 1.101225 22 H 2.171346 1.124681 2.133318 3.258632 3.728337 23 H 1.124681 2.171344 3.306245 3.728442 3.258687 16 17 18 19 20 16 H 0.000000 17 H 2.525936 0.000000 18 H 4.201198 2.247069 0.000000 19 H 5.015148 4.201080 2.525870 0.000000 20 H 4.313369 4.709323 4.078940 2.497675 0.000000 21 H 2.497674 4.078877 4.709489 4.313367 2.465883 22 H 4.194659 2.886090 1.798994 2.495869 4.185930 23 H 2.495811 1.798998 2.885981 4.194780 4.807447 21 22 23 21 H 0.000000 22 H 4.807317 0.000000 23 H 4.185971 2.266425 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1996336 0.7740433 0.6091314 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.6112665148 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.818145523598E-01 A.U. after 12 cycles Convg = 0.3130D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.72D-03 Max=4.34D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.17D-04 Max=8.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.83D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.86D-05 Max=3.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.27D-06 Max=6.56D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.14D-07 Max=7.47D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.22D-07 Max=9.51D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.49D-08 Max=1.37D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.74D-09 Max=1.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001504451 0.000004317 -0.000814250 2 6 0.003077351 -0.000010228 -0.002499710 3 6 0.003077658 0.000011193 -0.002500136 4 6 0.001504532 -0.000003862 -0.000814373 5 1 0.000296444 -0.000006489 -0.000255296 6 1 0.000296499 0.000006598 -0.000255375 7 8 0.000834049 -0.000056039 0.000182430 8 8 0.000833617 0.000056444 0.000183062 9 8 0.000842349 0.000000150 0.000155491 10 6 -0.002768588 0.000108258 0.001794760 11 6 -0.001575024 0.000010908 0.000761403 12 6 -0.001575690 -0.000011254 0.000762044 13 6 -0.002769393 -0.000109063 0.001795243 14 6 -0.001240054 -0.000021168 0.000460560 15 6 -0.001239950 0.000020389 0.000460530 16 1 -0.000358836 -0.000007459 0.000253227 17 1 -0.000139079 0.000003551 -0.000095093 18 1 -0.000139145 -0.000003529 -0.000094975 19 1 -0.000358956 0.000007386 0.000253267 20 1 -0.000075515 0.000003498 0.000017006 21 1 -0.000075527 -0.000003563 0.000017027 22 1 0.000024344 0.000017632 0.000116617 23 1 0.000024464 -0.000017669 0.000116540 ------------------------------------------------------------------- Cartesian Forces: Max 0.003077658 RMS 0.001019441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 5.17494 # 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 1.491409 1.136823 -0.313139 2 6 0 0.460812 0.675265 -1.294457 3 6 0 0.461073 -0.675449 -1.294396 4 6 0 1.491851 -1.136523 -0.313043 5 1 0 -0.142853 1.382459 -1.863389 6 1 0 -0.142309 -1.382930 -1.863273 7 8 0 1.883819 2.224673 0.067265 8 8 0 1.884686 -2.224190 0.067445 9 8 0 2.104523 0.000293 0.252441 10 6 0 -1.664402 1.407749 0.499387 11 6 0 -2.567274 0.760598 -0.482876 12 6 0 -2.566900 -0.761526 -0.482720 13 6 0 -1.663848 -1.408031 0.499804 14 6 0 -0.960510 -0.723988 1.418393 15 6 0 -0.960769 0.724254 1.418160 16 1 0 -1.632722 2.508243 0.457129 17 1 0 -3.612260 1.123296 -0.270391 18 1 0 -3.611739 -1.124691 -0.270317 19 1 0 -1.631759 -2.508527 0.457894 20 1 0 -0.337252 -1.232418 2.170541 21 1 0 -0.337655 1.233151 2.170111 22 1 0 -2.310435 -1.133117 -1.512949 23 1 0 -2.311141 1.132100 -1.513218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496046 0.000000 3 C 2.304081 1.350714 0.000000 4 C 2.273347 2.304082 1.496044 0.000000 5 H 2.265927 1.090055 2.218888 3.379513 0.000000 6 H 3.379512 2.218889 1.090054 2.265923 2.765389 7 O 1.217419 2.505973 3.505572 3.405278 2.923037 8 O 3.405279 3.505572 2.505970 1.217419 4.565847 9 O 1.409784 2.355901 2.355900 1.409784 3.381985 10 C 3.269976 2.875926 3.474912 4.134646 2.810420 11 C 4.079616 3.136121 3.448432 4.483794 2.858381 12 C 4.483566 3.448236 3.136056 4.079568 3.518370 13 C 4.134345 3.474720 2.875955 3.269996 3.960422 14 C 3.531676 3.367139 3.063084 3.030203 3.984442 15 C 3.029982 3.062937 3.367308 3.531983 3.445400 16 H 3.497756 3.287970 4.193770 4.862143 2.978574 17 H 5.103866 4.223666 4.569038 5.582163 3.826433 18 H 5.581971 4.568849 4.223547 5.103783 4.566930 19 H 4.861815 4.193581 3.287954 3.497667 4.769168 20 H 3.889212 4.035143 3.599073 3.085936 4.811233 21 H 3.085658 3.598891 4.035286 3.889537 4.040960 22 H 4.587613 3.316292 2.817531 3.987125 3.339063 23 H 3.987430 2.817850 3.316667 4.588008 2.210604 6 7 8 9 10 6 H 0.000000 7 O 4.565848 0.000000 8 O 2.923029 4.448864 0.000000 9 O 3.381982 2.242960 2.242961 0.000000 10 C 3.960659 3.666602 5.096428 4.030721 0.000000 11 C 3.518617 4.717881 5.388113 4.790036 1.482843 12 C 2.858446 5.387836 4.717911 4.789888 2.546526 13 C 2.810666 5.096035 3.666761 4.030531 2.815780 14 C 3.445721 4.313973 3.488668 3.358341 2.425765 15 C 3.984708 3.488246 4.314437 3.358428 1.344026 16 H 4.769362 3.549431 5.909309 4.505409 1.101761 17 H 4.567165 5.615507 6.444859 5.849453 2.113675 18 H 3.826375 6.444638 5.615485 5.849318 3.286003 19 H 2.978800 5.908897 3.549462 4.505129 3.916631 20 H 4.041326 4.616103 3.216151 3.340800 3.394784 21 H 4.811468 3.215591 4.616623 3.340902 2.140574 22 H 2.210409 5.600321 4.613797 4.888054 3.304974 23 H 3.339423 4.614036 5.600727 4.888418 2.131862 11 12 13 14 15 11 C 0.000000 12 C 1.522125 0.000000 13 C 2.546526 1.482844 0.000000 14 C 2.898364 2.489203 1.344026 0.000000 15 C 2.489200 2.898369 2.425765 1.448242 0.000000 16 H 2.193458 3.528087 3.916630 3.438490 2.134880 17 H 1.126363 2.165737 3.285898 3.646399 3.168728 18 H 2.165734 1.126363 2.113681 3.168804 3.646531 19 H 3.528089 2.193457 1.101761 2.134880 3.438489 20 H 3.998217 3.497552 2.140575 1.101217 2.187102 21 H 3.497549 3.998223 3.394784 2.187104 1.101217 22 H 2.170984 1.124822 2.131860 3.253068 3.723281 23 H 1.124822 2.170982 3.305074 3.723387 3.253124 16 17 18 19 20 16 H 0.000000 17 H 2.523080 0.000000 18 H 4.200464 2.247987 0.000000 19 H 5.016769 4.200347 2.523017 0.000000 20 H 4.313532 4.715211 4.085543 2.497472 0.000000 21 H 2.497471 4.085481 4.715372 4.313531 2.465569 22 H 4.195236 2.886190 1.799332 2.497313 4.179882 23 H 2.497256 1.799335 2.886082 4.195355 4.801798 21 22 23 21 H 0.000000 22 H 4.801668 0.000000 23 H 4.179925 2.265217 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1970097 0.7684560 0.6063193 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0445872550 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.824627864866E-01 A.U. after 12 cycles Convg = 0.2818D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.66D-03 Max=4.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.06D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.84D-05 Max=3.07D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.40D-05 LinEq1: Iter= 7 NonCon= 50 RMS=9.01D-07 Max=7.26D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.21D-07 Max=9.29D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.48D-08 Max=1.44D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.88 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 0.001427625 0.000004263 -0.000776007 2 6 0.002919593 -0.000006423 -0.002347652 3 6 0.002919855 0.000007341 -0.002348007 4 6 0.001427688 -0.000003834 -0.000776113 5 1 0.000289606 -0.000006503 -0.000246528 6 1 0.000289652 0.000006607 -0.000246592 7 8 0.000825063 -0.000054957 0.000120492 8 8 0.000824660 0.000055327 0.000121010 9 8 0.000817734 0.000000136 0.000105599 10 6 -0.002564120 0.000084541 0.001652284 11 6 -0.001486995 0.000010039 0.000723376 12 6 -0.001487538 -0.000010397 0.000723901 13 6 -0.002564917 -0.000085281 0.001652795 14 6 -0.001293072 -0.000015436 0.000536020 15 6 -0.001292905 0.000014718 0.000535934 16 1 -0.000323690 -0.000007797 0.000227544 17 1 -0.000129767 0.000003280 -0.000081384 18 1 -0.000129819 -0.000003270 -0.000081302 19 1 -0.000323810 0.000007733 0.000227595 20 1 -0.000087174 0.000002965 0.000029137 21 1 -0.000087170 -0.000003025 0.000029143 22 1 0.000014707 0.000015648 0.000109413 23 1 0.000014794 -0.000015677 0.000109342 ------------------------------------------------------------------- Cartesian Forces: Max 0.002919855 RMS 0.000964158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 5.43370 # 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 1.498108 1.136808 -0.316777 2 6 0 0.474481 0.675159 -1.305523 3 6 0 0.474743 -0.675339 -1.305463 4 6 0 1.498549 -1.136506 -0.316681 5 1 0 -0.126914 1.382114 -1.877204 6 1 0 -0.126368 -1.382578 -1.877092 7 8 0 1.886809 2.224547 0.067622 8 8 0 1.887674 -2.224062 0.067804 9 8 0 2.107484 0.000293 0.252802 10 6 0 -1.676316 1.408085 0.507031 11 6 0 -2.574197 0.760588 -0.479452 12 6 0 -2.573826 -0.761518 -0.479294 13 6 0 -1.675765 -1.408371 0.507450 14 6 0 -0.966813 -0.724043 1.421182 15 6 0 -0.967072 0.724306 1.420947 16 1 0 -1.650341 2.508884 0.469414 17 1 0 -3.620393 1.123731 -0.274459 18 1 0 -3.619875 -1.125126 -0.274381 19 1 0 -1.649385 -2.509173 0.470182 20 1 0 -0.342515 -1.232275 2.172587 21 1 0 -0.342918 1.233005 2.172156 22 1 0 -2.309434 -1.132558 -1.507859 23 1 0 -2.310136 1.131541 -1.508133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496178 0.000000 3 C 2.304052 1.350499 0.000000 4 C 2.273314 2.304052 1.496177 0.000000 5 H 2.266231 1.090083 2.218556 3.379469 0.000000 6 H 3.379469 2.218557 1.090082 2.266228 2.764692 7 O 1.217385 2.506151 3.505514 3.405159 2.923546 8 O 3.405160 3.505514 2.506149 1.217385 4.565756 9 O 1.409760 2.355953 2.355952 1.409760 3.382142 10 C 3.290777 2.906623 3.500406 4.151290 2.843571 11 C 4.092881 3.159768 3.469902 4.495857 2.886036 12 C 4.495630 3.469708 3.159708 4.092835 3.540718 13 C 4.150994 3.500218 2.906660 3.290802 3.984008 14 C 3.543882 3.386741 3.084647 3.044389 4.002584 15 C 3.044167 3.084498 3.386909 3.544187 3.466465 16 H 3.523268 3.320816 4.219651 4.880812 3.016133 17 H 5.118692 4.246446 4.590181 5.595894 3.852265 18 H 5.595702 4.589992 4.246331 5.118611 4.588689 19 H 4.880491 4.219468 3.320810 3.523189 4.792729 20 H 3.898381 4.050066 3.615926 3.097603 4.825175 21 H 3.097324 3.615741 4.050208 3.898704 4.057857 22 H 4.589779 3.325503 2.828719 3.989945 3.350132 23 H 3.990247 2.829033 3.325874 4.590172 2.228330 6 7 8 9 10 6 H 0.000000 7 O 4.565757 0.000000 8 O 2.923539 4.448609 0.000000 9 O 3.382140 2.242831 2.242832 0.000000 10 C 3.984241 3.681785 5.107586 4.045200 0.000000 11 C 3.540965 4.726842 5.395917 4.799206 1.482765 12 C 2.886106 5.395642 4.726873 4.799060 2.546671 13 C 2.843824 5.107198 3.681948 4.045016 2.816455 14 C 3.466789 4.320818 3.497111 3.367651 2.425909 15 C 4.002850 3.496691 4.321278 3.367736 1.343810 16 H 4.792918 3.571234 5.922806 4.523406 1.101748 17 H 4.588925 5.626552 6.454740 5.860775 2.114479 18 H 3.852214 6.454520 5.626530 5.860642 3.287124 19 H 3.016370 5.922400 3.571272 4.523133 3.917523 20 H 4.058227 4.620647 3.222964 3.347729 3.394790 21 H 4.825409 3.222406 4.621163 3.347830 2.140384 22 H 2.228143 5.600067 4.614088 4.887989 3.303859 23 H 3.350488 4.614326 5.600469 4.888350 2.130514 11 12 13 14 15 11 C 0.000000 12 C 1.522106 0.000000 13 C 2.546671 1.482766 0.000000 14 C 2.898314 2.489117 1.343809 0.000000 15 C 2.489114 2.898318 2.425909 1.448349 0.000000 16 H 2.193262 3.528229 3.917522 3.438735 2.134712 17 H 1.126242 2.165969 3.287020 3.651158 3.173966 18 H 2.165967 1.126241 2.114485 3.174041 3.651288 19 H 3.528231 2.193260 1.101749 2.134711 3.438734 20 H 3.998151 3.497546 2.140385 1.101207 2.187062 21 H 3.497543 3.998157 3.394789 2.187063 1.101207 22 H 2.170651 1.124954 2.130511 3.247891 3.718574 23 H 1.124953 2.170648 3.303959 3.718682 3.247949 16 17 18 19 20 16 H 0.000000 17 H 2.520536 0.000000 18 H 4.199800 2.248857 0.000000 19 H 5.018057 4.199685 2.520474 0.000000 20 H 4.313639 4.720517 4.091481 2.497311 0.000000 21 H 2.497310 4.091419 4.720675 4.313637 2.465280 22 H 4.195726 2.886301 1.799660 2.498675 4.174254 23 H 2.498619 1.799663 2.886192 4.195845 4.796546 21 22 23 21 H 0.000000 22 H 4.796414 0.000000 23 H 4.174298 2.264099 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1943546 0.7628450 0.6034892 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4740327995 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.830759627315E-01 A.U. after 12 cycles Convg = 0.2858D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.60D-03 Max=4.08D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.95D-04 Max=8.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.78D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.82D-05 Max=3.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.14D-06 Max=6.25D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.89D-07 Max=7.86D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.20D-07 Max=9.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.46D-08 Max=1.48D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.66D-09 Max=1.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001357228 0.000003974 -0.000742776 2 6 0.002775196 -0.000003469 -0.002211492 3 6 0.002775410 0.000004341 -0.002211781 4 6 0.001357274 -0.000003569 -0.000742861 5 1 0.000282060 -0.000006500 -0.000237022 6 1 0.000282098 0.000006600 -0.000237072 7 8 0.000812557 -0.000052564 0.000063312 8 8 0.000812187 0.000052899 0.000063730 9 8 0.000788534 0.000000125 0.000066492 10 6 -0.002379707 0.000065696 0.001525749 11 6 -0.001401224 0.000009165 0.000685956 12 6 -0.001401655 -0.000009526 0.000686381 13 6 -0.002380488 -0.000066377 0.001526274 14 6 -0.001335808 -0.000010715 0.000605015 15 6 -0.001335588 0.000010054 0.000604879 16 1 -0.000292496 -0.000007576 0.000204677 17 1 -0.000121155 0.000002964 -0.000069742 18 1 -0.000121194 -0.000002966 -0.000069690 19 1 -0.000292615 0.000007521 0.000204737 20 1 -0.000097240 0.000002508 0.000040161 21 1 -0.000097224 -0.000002564 0.000040155 22 1 0.000006896 0.000013831 0.000102492 23 1 0.000006954 -0.000013853 0.000102426 ------------------------------------------------------------------- Cartesian Forces: Max 0.002775410 RMS 0.000914540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 5.69247 # 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 1.504830 1.136794 -0.320452 2 6 0 0.488187 0.675067 -1.316523 3 6 0 0.488449 -0.675242 -1.316465 4 6 0 1.505272 -1.136490 -0.320357 5 1 0 -0.110596 1.381796 -1.891267 6 1 0 -0.110048 -1.382255 -1.891158 7 8 0 1.889907 2.224420 0.067789 8 8 0 1.890771 -2.223935 0.067973 9 8 0 2.110486 0.000293 0.253049 10 6 0 -1.687973 1.408355 0.514492 11 6 0 -2.581074 0.760578 -0.476033 12 6 0 -2.580704 -0.761510 -0.475873 13 6 0 -1.687427 -1.408644 0.514914 14 6 0 -0.973661 -0.724087 1.424439 15 6 0 -0.973918 0.724346 1.424204 16 1 0 -1.667141 2.509386 0.481086 17 1 0 -3.628367 1.124138 -0.278128 18 1 0 -3.627850 -1.125534 -0.278048 19 1 0 -1.666191 -2.509678 0.481858 20 1 0 -0.348649 -1.232144 2.175351 21 1 0 -0.349050 1.232871 2.174919 22 1 0 -2.308821 -1.132045 -1.502800 23 1 0 -2.309520 1.131026 -1.503078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496300 0.000000 3 C 2.304028 1.350309 0.000000 4 C 2.273284 2.304028 1.496298 0.000000 5 H 2.266514 1.090109 2.218256 3.379430 0.000000 6 H 3.379430 2.218256 1.090108 2.266511 2.764050 7 O 1.217352 2.506319 3.505465 3.405043 2.924026 8 O 3.405043 3.505464 2.506316 1.217352 4.565674 9 O 1.409736 2.355999 2.355998 1.409736 3.382285 10 C 3.311324 2.937005 3.525705 4.167736 2.876891 11 C 4.106136 3.183409 3.491400 4.507918 2.914113 12 C 4.507693 3.491208 3.183353 4.106092 3.563500 13 C 4.167445 3.525522 2.937050 3.311355 4.007824 14 C 3.556746 3.406979 3.106881 3.059330 4.021633 15 C 3.059106 3.106729 3.407144 3.557047 3.488540 16 H 3.547939 3.352844 4.244952 4.898870 3.053252 17 H 5.133387 4.269185 4.611300 5.609498 3.878571 18 H 5.609308 4.611112 4.269074 5.133308 4.610884 19 H 4.898555 4.244776 3.352849 3.547869 4.816136 20 H 3.908489 4.065825 3.633682 3.110423 4.840117 21 H 3.110142 3.633494 4.065964 3.908809 4.075893 22 H 4.592332 3.335207 2.840441 3.993181 3.361918 23 H 3.993483 2.840751 3.335575 4.592722 2.246963 6 7 8 9 10 6 H 0.000000 7 O 4.565675 0.000000 8 O 2.924020 4.448355 0.000000 9 O 3.382282 2.242703 2.242704 0.000000 10 C 4.008055 3.696854 5.118624 4.059469 0.000000 11 C 3.563745 4.735846 5.403763 4.808360 1.482695 12 C 2.914188 5.403490 4.735878 4.808216 2.546783 13 C 2.877152 5.118241 3.697019 4.059289 2.816999 14 C 3.488867 4.328304 3.506353 3.377698 2.426016 15 C 4.021898 3.505934 4.328760 3.377781 1.343621 16 H 4.816321 3.592298 5.935800 4.540706 1.101735 17 H 4.611121 5.637519 6.464539 5.871935 2.115220 18 H 3.878526 6.464320 5.637499 5.871802 3.288136 19 H 3.053501 5.935400 3.592343 4.540441 3.918230 20 H 4.076267 4.626098 3.231051 3.355815 3.394772 21 H 4.840350 3.230495 4.626611 3.355913 2.140216 22 H 2.246782 5.600172 4.614772 4.888300 3.302810 23 H 3.362271 4.615010 5.600572 4.888660 2.129278 11 12 13 14 15 11 C 0.000000 12 C 1.522088 0.000000 13 C 2.546784 1.482695 0.000000 14 C 2.898241 2.489011 1.343621 0.000000 15 C 2.489008 2.898245 2.426016 1.448433 0.000000 16 H 2.193098 3.528333 3.918229 3.438921 2.134572 17 H 1.126129 2.166188 3.288032 3.655426 3.178658 18 H 2.166185 1.126128 2.115227 3.178733 3.655554 19 H 3.528335 2.193097 1.101735 2.134571 3.438920 20 H 3.998062 3.497506 2.140217 1.101195 2.187016 21 H 3.497504 3.998066 3.394771 2.187017 1.101195 22 H 2.170345 1.125076 2.129274 3.243118 3.714231 23 H 1.125076 2.170342 3.302911 3.714340 3.243178 16 17 18 19 20 16 H 0.000000 17 H 2.518279 0.000000 18 H 4.199204 2.249672 0.000000 19 H 5.019065 4.199088 2.518218 0.000000 20 H 4.313699 4.725270 4.096790 2.497184 0.000000 21 H 2.497183 4.096728 4.725426 4.313698 2.465016 22 H 4.196139 2.886415 1.799972 2.499943 4.169063 23 H 2.499887 1.799974 2.886305 4.196258 4.791704 21 22 23 21 H 0.000000 22 H 4.791571 0.000000 23 H 4.169110 2.263072 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1916653 0.7572236 0.6006469 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.9005455000 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.836576287832E-01 A.U. after 12 cycles Convg = 0.2749D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.55D-03 Max=3.96D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.86D-04 Max=8.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.05D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.08D-06 Max=6.12D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.79D-07 Max=8.68D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.20D-07 Max=8.90D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.44D-08 Max=1.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.61D-09 Max=1.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001292164 0.000003522 -0.000713245 2 6 0.002641579 -0.000001180 -0.002087825 3 6 0.002641749 0.000002010 -0.002088056 4 6 0.001292194 -0.000003142 -0.000713311 5 1 0.000273915 -0.000006472 -0.000227062 6 1 0.000273944 0.000006567 -0.000227100 7 8 0.000797906 -0.000049372 0.000010937 8 8 0.000797570 0.000049674 0.000011272 9 8 0.000756341 0.000000112 0.000035578 10 6 -0.002212694 0.000050786 0.001412700 11 6 -0.001318292 0.000008321 0.000649346 12 6 -0.001318624 -0.000008681 0.000649683 13 6 -0.002213453 -0.000051411 0.001413230 14 6 -0.001369097 -0.000006899 0.000666666 15 6 -0.001368838 0.000006290 0.000666491 16 1 -0.000264738 -0.000007005 0.000184279 17 1 -0.000113160 0.000002619 -0.000059844 18 1 -0.000113187 -0.000002628 -0.000059817 19 1 -0.000264856 0.000006958 0.000184345 20 1 -0.000105847 0.000002124 0.000050013 21 1 -0.000105820 -0.000002175 0.000049996 22 1 0.000000605 0.000012172 0.000095893 23 1 0.000000640 -0.000012188 0.000095831 ------------------------------------------------------------------- Cartesian Forces: Max 0.002641749 RMS 0.000869578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 5.95122 # 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 1.511568 1.136780 -0.324167 2 6 0 0.501911 0.674986 -1.327452 3 6 0 0.502175 -0.675157 -1.327395 4 6 0 1.512010 -1.136474 -0.324072 5 1 0 -0.093976 1.381507 -1.905496 6 1 0 -0.093426 -1.381960 -1.905389 7 8 0 1.893101 2.224298 0.067763 8 8 0 1.893964 -2.223811 0.067949 9 8 0 2.113511 0.000294 0.253199 10 6 0 -1.699373 1.408570 0.521778 11 6 0 -2.587877 0.760569 -0.472634 12 6 0 -2.587509 -0.761503 -0.472472 13 6 0 -1.698831 -1.408862 0.522203 14 6 0 -0.981026 -0.724120 1.428161 15 6 0 -0.981282 0.724377 1.427924 16 1 0 -1.683143 2.509772 0.492161 17 1 0 -3.636170 1.124515 -0.281435 18 1 0 -3.635655 -1.125911 -0.281353 19 1 0 -1.682201 -2.510068 0.492938 20 1 0 -0.355621 -1.232025 2.178827 21 1 0 -0.356020 1.232749 2.178394 22 1 0 -2.308554 -1.131578 -1.497791 23 1 0 -2.309252 1.130558 -1.498073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496410 0.000000 3 C 2.304009 1.350142 0.000000 4 C 2.273254 2.304009 1.496409 0.000000 5 H 2.266774 1.090132 2.217986 3.379397 0.000000 6 H 3.379397 2.217986 1.090132 2.266771 2.763467 7 O 1.217321 2.506472 3.505422 3.404931 2.924470 8 O 3.404931 3.505421 2.506470 1.217321 4.565600 9 O 1.409712 2.356040 2.356039 1.409712 3.382413 10 C 3.331612 2.967061 3.550799 4.183981 2.910274 11 C 4.119348 3.206997 3.512882 4.519947 2.942482 12 C 4.519724 3.512692 3.206944 4.119306 3.586608 13 C 4.183695 3.550622 2.967113 3.331648 4.031804 14 C 3.570243 3.427828 3.129756 3.074994 4.041509 15 C 3.074769 3.129601 3.427991 3.570541 3.511528 16 H 3.571790 3.384065 4.269680 4.916336 3.089854 17 H 5.147930 4.291847 4.632359 5.622958 3.905223 18 H 5.622767 4.632171 4.291738 5.147853 4.633409 19 H 4.916028 4.269512 3.384082 3.571730 4.839349 20 H 3.919517 4.082407 3.652329 3.124369 4.855997 21 H 3.124085 3.652137 4.082543 3.919833 4.094992 22 H 4.595234 3.345355 2.852639 3.996793 3.374341 23 H 3.997095 2.852946 3.345722 4.595624 2.266367 6 7 8 9 10 6 H 0.000000 7 O 4.565602 0.000000 8 O 2.924465 4.448109 0.000000 9 O 3.382411 2.242579 2.242579 0.000000 10 C 4.032030 3.711794 5.129545 4.073508 0.000000 11 C 3.586852 4.744860 5.411622 4.817458 1.482632 12 C 2.942561 5.411352 4.744892 4.817315 2.546867 13 C 2.910542 5.129166 3.711963 4.073333 2.817432 14 C 3.511858 4.336411 3.516365 3.388432 2.426091 15 C 4.041772 3.515947 4.336864 3.388513 1.343457 16 H 4.839528 3.612635 5.948316 4.557320 1.101720 17 H 4.633647 5.648390 6.474237 5.882902 2.115897 18 H 3.905181 6.474019 5.648370 5.882771 3.289042 19 H 3.090114 5.947922 3.612688 4.557063 3.918782 20 H 4.095369 4.632441 3.240382 3.365006 3.394735 21 H 4.856228 3.239827 4.632949 3.365101 2.140068 22 H 2.266191 5.600604 4.615807 4.888943 3.301835 23 H 3.374691 4.616047 5.601004 4.889303 2.128155 11 12 13 14 15 11 C 0.000000 12 C 1.522072 0.000000 13 C 2.546868 1.482632 0.000000 14 C 2.898153 2.488893 1.343457 0.000000 15 C 2.488891 2.898156 2.426091 1.448497 0.000000 16 H 2.192962 3.528404 3.918781 3.439059 2.134455 17 H 1.126025 2.166391 3.288938 3.659229 3.182836 18 H 2.166388 1.126024 2.115903 3.182911 3.659356 19 H 3.528406 2.192961 1.101720 2.134455 3.439058 20 H 3.997955 3.497442 2.140068 1.101181 2.186965 21 H 3.497440 3.997959 3.394735 2.186966 1.101181 22 H 2.170067 1.125189 2.128150 3.238757 3.710260 23 H 1.125189 2.170064 3.301936 3.710372 3.238819 16 17 18 19 20 16 H 0.000000 17 H 2.516287 0.000000 18 H 4.198669 2.250426 0.000000 19 H 5.019840 4.198552 2.516227 0.000000 20 H 4.313723 4.729500 4.101508 2.497085 0.000000 21 H 2.497084 4.101446 4.729655 4.313722 2.464774 22 H 4.196484 2.886528 1.800264 2.501111 4.164320 23 H 2.501055 1.800266 2.886417 4.196603 4.787282 21 22 23 21 H 0.000000 22 H 4.787146 0.000000 23 H 4.164369 2.262136 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1889424 0.7516044 0.5977979 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3251359218 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.842106142081E-01 A.U. after 11 cycles Convg = 0.9386D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.50D-03 Max=3.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.76D-04 Max=7.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.78D-05 Max=3.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-06 Max=6.00D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.70D-07 Max=9.39D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.19D-07 Max=8.73D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.42D-08 Max=1.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001231610 0.000002978 -0.000686414 2 6 0.002516782 0.000000566 -0.001974114 3 6 0.002516899 0.000000222 -0.001974278 4 6 0.001231620 -0.000002616 -0.000686452 5 1 0.000265295 -0.000006413 -0.000216869 6 1 0.000265314 0.000006504 -0.000216895 7 8 0.000782108 -0.000045742 -0.000036646 8 8 0.000781809 0.000046010 -0.000036387 9 8 0.000722543 0.000000098 0.000010852 10 6 -0.002061034 0.000039037 0.001311284 11 6 -0.001238640 0.000007527 0.000613696 12 6 -0.001238886 -0.000007883 0.000613958 13 6 -0.002061759 -0.000039611 0.001311803 14 6 -0.001393688 -0.000003883 0.000720405 15 6 -0.001393393 0.000003322 0.000720193 16 1 -0.000240017 -0.000006233 0.000166082 17 1 -0.000105729 0.000002257 -0.000051443 18 1 -0.000105746 -0.000002274 -0.000051437 19 1 -0.000240130 0.000006191 0.000166150 20 1 -0.000113108 0.000001808 0.000058661 21 1 -0.000113074 -0.000001856 0.000058639 22 1 -0.000004395 0.000010664 0.000089635 23 1 -0.000004381 -0.000010673 0.000089577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516899 RMS 0.000828482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 6.21000 # 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 1.518318 1.136767 -0.327922 2 6 0 0.515642 0.674914 -1.338306 3 6 0 0.515906 -0.675081 -1.338250 4 6 0 1.518760 -1.136459 -0.327828 5 1 0 -0.077116 1.381248 -1.919824 6 1 0 -0.076565 -1.381696 -1.919719 7 8 0 1.896386 2.224181 0.067545 8 8 0 1.897248 -2.223694 0.067732 9 8 0 2.116543 0.000294 0.253264 10 6 0 -1.710523 1.408739 0.528896 11 6 0 -2.594588 0.760561 -0.469265 12 6 0 -2.594221 -0.761497 -0.469102 13 6 0 -1.709985 -1.409034 0.529323 14 6 0 -0.988883 -0.724146 1.432335 15 6 0 -0.989137 0.724399 1.432098 16 1 0 -1.698386 2.510064 0.502662 17 1 0 -3.643796 1.124859 -0.284416 18 1 0 -3.643282 -1.126257 -0.284335 19 1 0 -1.697451 -2.510363 0.503443 20 1 0 -0.363394 -1.231917 2.183001 21 1 0 -0.363791 1.232637 2.182566 22 1 0 -2.308592 -1.131155 -1.492846 23 1 0 -2.309290 1.130134 -1.493131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496510 0.000000 3 C 2.303993 1.349994 0.000000 4 C 2.273226 2.303993 1.496509 0.000000 5 H 2.267010 1.090154 2.217745 3.379367 0.000000 6 H 3.379368 2.217745 1.090153 2.267008 2.762945 7 O 1.217292 2.506612 3.505382 3.404823 2.924873 8 O 3.404824 3.505382 2.506610 1.217292 4.565534 9 O 1.409688 2.356075 2.356074 1.409688 3.382527 10 C 3.351645 2.996791 3.575685 4.200033 2.943638 11 C 4.132494 3.230495 3.534314 4.531922 2.971034 12 C 4.531701 3.534125 3.230445 4.132453 3.609954 13 C 4.199752 3.575513 2.996849 3.351686 4.055892 14 C 3.584349 3.449263 3.153242 3.091351 4.062140 15 C 3.091124 3.153085 3.449424 3.584645 3.535338 16 H 3.594858 3.414508 4.293855 4.933242 3.125889 17 H 5.162312 4.314402 4.653329 5.636260 3.932112 18 H 5.636071 4.653141 4.314295 5.162236 4.656173 19 H 4.932941 4.293695 3.414535 3.594808 4.862341 20 H 3.931442 4.099794 3.671844 3.139407 4.872757 21 H 3.139120 3.671648 4.099927 3.931754 4.115079 22 H 4.598452 3.355900 2.865256 4.000740 3.387324 23 H 4.001043 2.865562 3.356266 4.598842 2.286423 6 7 8 9 10 6 H 0.000000 7 O 4.565535 0.000000 8 O 2.924869 4.447875 0.000000 9 O 3.382525 2.242461 2.242462 0.000000 10 C 4.056114 3.726605 5.140355 4.087312 0.000000 11 C 3.610197 4.753861 5.419477 4.826470 1.482575 12 C 2.971115 5.419208 4.753893 4.826327 2.546928 13 C 2.943911 5.139981 3.726777 4.087142 2.817773 14 C 3.535670 4.345119 3.527115 3.399808 2.426142 15 C 4.062401 3.526697 4.345568 3.399886 1.343313 16 H 4.862513 3.632278 5.960387 4.573273 1.101704 17 H 4.656412 5.659153 6.483825 5.893662 2.116509 18 H 3.932073 6.483608 5.659133 5.893532 3.289849 19 H 3.126160 5.959999 3.632339 4.573024 3.919206 20 H 4.115460 4.639652 3.250921 3.375251 3.394684 21 H 4.872985 3.250365 4.640156 3.375342 2.139936 22 H 2.286249 5.601334 4.617156 4.889877 3.300937 23 H 3.387674 4.617398 5.601734 4.890239 2.127143 11 12 13 14 15 11 C 0.000000 12 C 1.522058 0.000000 13 C 2.546928 1.482576 0.000000 14 C 2.898055 2.488768 1.343313 0.000000 15 C 2.488767 2.898058 2.426141 1.448545 0.000000 16 H 2.192847 3.528449 3.919206 3.439157 2.134358 17 H 1.125931 2.166576 3.289743 3.662597 3.186534 18 H 2.166573 1.125930 2.116516 3.186610 3.662725 19 H 3.528450 2.192846 1.101704 2.134357 3.439156 20 H 3.997838 3.497361 2.139936 1.101166 2.186912 21 H 3.497359 3.997841 3.394684 2.186913 1.101166 22 H 2.169816 1.125292 2.127138 3.234806 3.706661 23 H 1.125291 2.169813 3.301040 3.706775 3.234871 16 17 18 19 20 16 H 0.000000 17 H 2.514539 0.000000 18 H 4.198191 2.251116 0.000000 19 H 5.020427 4.198073 2.514478 0.000000 20 H 4.313718 4.733241 4.105676 2.497008 0.000000 21 H 2.497006 4.105612 4.733397 4.313718 2.464554 22 H 4.196770 2.886636 1.800533 2.502175 4.160023 23 H 2.502119 1.800535 2.886524 4.196889 4.783277 21 22 23 21 H 0.000000 22 H 4.783139 0.000000 23 H 4.160075 2.261289 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861876 0.7459966 0.5949457 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7485911165 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.847374261193E-01 A.U. after 11 cycles Convg = 0.8818D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.46D-03 Max=3.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.67D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.99D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.95D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.62D-07 Max=9.94D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.19D-07 Max=8.55D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.39D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.52D-09 Max=1.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001174912 0.000002386 -0.000661494 2 6 0.002399281 0.000001882 -0.001868398 3 6 0.002399368 -0.000001134 -0.001868523 4 6 0.001174903 -0.000002054 -0.000661523 5 1 0.000256325 -0.000006324 -0.000206614 6 1 0.000256336 0.000006411 -0.000206630 7 8 0.000765853 -0.000041928 -0.000079554 8 8 0.000765585 0.000042171 -0.000079345 9 8 0.000688260 0.000000089 -0.000009251 10 6 -0.001923063 0.000029806 0.001220027 11 6 -0.001162580 0.000006809 0.000579136 12 6 -0.001162750 -0.000007155 0.000579333 13 6 -0.001923757 -0.000030332 0.001220536 14 6 -0.001410255 -0.000001579 0.000765932 15 6 -0.001409950 0.000001061 0.000765708 16 1 -0.000217989 -0.000005384 0.000149855 17 1 -0.000098805 0.000001889 -0.000044353 18 1 -0.000098812 -0.000001912 -0.000044365 19 1 -0.000218099 0.000005347 0.000149925 20 1 -0.000119109 0.000001556 0.000066089 21 1 -0.000119069 -0.000001600 0.000066060 22 1 -0.000008290 0.000009305 0.000083751 23 1 -0.000008294 -0.000009310 0.000083697 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399368 RMS 0.000790613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 6.46876 # 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 1.525073 1.136754 -0.331716 2 6 0 0.529362 0.674850 -1.349075 3 6 0 0.529626 -0.675013 -1.349019 4 6 0 1.525515 -1.136444 -0.331621 5 1 0 -0.060080 1.381020 -1.934188 6 1 0 -0.059529 -1.381462 -1.934084 7 8 0 1.899756 2.224072 0.067137 8 8 0 1.900616 -2.223584 0.067324 9 8 0 2.119570 0.000295 0.253252 10 6 0 -1.721427 1.408869 0.535853 11 6 0 -2.601190 0.760553 -0.465937 12 6 0 -2.600824 -0.761491 -0.465773 13 6 0 -1.720893 -1.409168 0.536283 14 6 0 -0.997200 -0.724165 1.436945 15 6 0 -0.997452 0.724415 1.436706 16 1 0 -1.712908 2.510280 0.512613 17 1 0 -3.651241 1.125169 -0.287111 18 1 0 -3.650727 -1.126569 -0.287031 19 1 0 -1.711980 -2.510583 0.513400 20 1 0 -0.371927 -1.231818 2.187845 21 1 0 -0.372320 1.232536 2.187409 22 1 0 -2.308894 -1.130776 -1.487975 23 1 0 -2.309594 1.129755 -1.488263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496601 0.000000 3 C 2.303979 1.349863 0.000000 4 C 2.273198 2.303979 1.496600 0.000000 5 H 2.267222 1.090172 2.217531 3.379342 0.000000 6 H 3.379343 2.217532 1.090172 2.267219 2.762481 7 O 1.217264 2.506735 3.505345 3.404722 2.925234 8 O 3.404722 3.505345 2.506733 1.217264 4.565473 9 O 1.409664 2.356106 2.356106 1.409664 3.382628 10 C 3.371422 3.026184 3.600354 4.215894 2.976903 11 C 4.145551 3.253865 3.555657 4.543823 2.999663 12 C 4.543603 3.555469 3.253816 4.145511 3.633452 13 C 4.215618 3.600188 3.026249 3.371469 4.080033 14 C 3.599033 3.471244 3.177295 3.108358 4.083446 15 C 3.108130 3.177135 3.471401 3.599325 3.559876 16 H 3.617179 3.444192 4.317490 4.949617 3.161314 17 H 5.176519 4.336818 4.674179 5.649396 3.959136 18 H 5.649206 4.673991 4.336712 5.176443 4.679089 19 H 4.949323 4.317338 3.444230 3.617139 4.885082 20 H 3.944227 4.117950 3.692186 3.155486 4.890330 21 H 3.155196 3.691986 4.118078 3.944535 4.136073 22 H 4.601948 3.366790 2.878233 4.004982 3.400792 23 H 4.005287 2.878539 3.367157 4.602341 2.307010 6 7 8 9 10 6 H 0.000000 7 O 4.565474 0.000000 8 O 2.925230 4.447656 0.000000 9 O 3.382626 2.242352 2.242353 0.000000 10 C 4.080250 3.741285 5.151061 4.100879 0.000000 11 C 3.633693 4.762832 5.427310 4.835370 1.482525 12 C 2.999747 5.427043 4.762864 4.835228 2.546970 13 C 2.977182 5.150692 3.741460 4.100713 2.818037 14 C 3.560210 4.354403 3.538567 3.411777 2.426171 15 C 4.083704 3.538150 4.354848 3.411853 1.343188 16 H 4.885247 3.651260 5.972043 4.588592 1.101688 17 H 4.679328 5.669801 6.493295 5.904201 2.117058 18 H 3.959098 6.493080 5.669781 5.904071 3.290560 19 H 3.161596 5.971662 3.651329 4.588350 3.919528 20 H 4.136458 4.647701 3.262616 3.386489 3.394623 21 H 4.890554 3.262058 4.648200 3.386576 2.139818 22 H 2.306838 5.602331 4.618784 4.891062 3.300120 23 H 3.401141 4.619029 5.602732 4.891426 2.126239 11 12 13 14 15 11 C 0.000000 12 C 1.522044 0.000000 13 C 2.546970 1.482525 0.000000 14 C 2.897953 2.488642 1.343188 0.000000 15 C 2.488640 2.897955 2.426171 1.448580 0.000000 16 H 2.192749 3.528472 3.919527 3.439223 2.134276 17 H 1.125846 2.166744 3.290453 3.665561 3.189787 18 H 2.166741 1.125845 2.117065 3.189863 3.665689 19 H 3.528473 2.192749 1.101688 2.134276 3.439223 20 H 3.997714 3.497268 2.139818 1.101150 2.186857 21 H 3.497266 3.997717 3.394623 2.186858 1.101150 22 H 2.169590 1.125385 2.126233 3.231258 3.703427 23 H 1.125384 2.169587 3.300225 3.703544 3.231325 16 17 18 19 20 16 H 0.000000 17 H 2.513011 0.000000 18 H 4.197766 2.251738 0.000000 19 H 5.020862 4.197647 2.512951 0.000000 20 H 4.313691 4.736528 4.109333 2.496948 0.000000 21 H 2.496947 4.109269 4.736684 4.313691 2.464354 22 H 4.197003 2.886738 1.800778 2.503133 4.156165 23 H 2.503076 1.800779 2.886623 4.197125 4.779682 21 22 23 21 H 0.000000 22 H 4.779540 0.000000 23 H 4.156219 2.260531 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1834056 0.7404099 0.5920935 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1718336530 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.852399943622E-01 A.U. after 11 cycles Convg = 0.8381D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=3.65D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.59D-04 Max=7.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.43D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.89D-06 Max=5.79D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.56D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.18D-07 Max=8.44D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.36D-08 Max=1.42D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.49D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001121596 0.000001778 -0.000637976 2 6 0.002287983 0.000002859 -0.001769308 3 6 0.002288037 -0.000002152 -0.001769392 4 6 0.001121576 -0.000001465 -0.000637987 5 1 0.000247115 -0.000006206 -0.000196427 6 1 0.000247119 0.000006289 -0.000196437 7 8 0.000749590 -0.000038088 -0.000117874 8 8 0.000749346 0.000038307 -0.000117709 9 8 0.000654378 0.000000076 -0.000025835 10 6 -0.001797424 0.000022559 0.001137745 11 6 -0.001090316 0.000006163 0.000545772 12 6 -0.001090417 -0.000006497 0.000545913 13 6 -0.001798083 -0.000023043 0.001138236 14 6 -0.001419443 0.000000100 0.000803192 15 6 -0.001419126 -0.000000578 0.000802953 16 1 -0.000198392 -0.000004532 0.000135431 17 1 -0.000092351 0.000001527 -0.000038407 18 1 -0.000092350 -0.000001555 -0.000038434 19 1 -0.000198497 0.000004499 0.000135502 20 1 -0.000123948 0.000001362 0.000072315 21 1 -0.000123903 -0.000001403 0.000072282 22 1 -0.000011235 0.000008089 0.000078249 23 1 -0.000011255 -0.000008089 0.000078198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288037 RMS 0.000755464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 6.72755 # 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 1.531829 1.136741 -0.335546 2 6 0 0.543058 0.674794 -1.359751 3 6 0 0.543322 -0.674952 -1.359696 4 6 0 1.532270 -1.136429 -0.335452 5 1 0 -0.042919 1.380819 -1.948538 6 1 0 -0.042367 -1.381256 -1.948434 7 8 0 1.903207 2.223972 0.066542 8 8 0 1.904066 -2.223482 0.066729 9 8 0 2.122584 0.000295 0.253170 10 6 0 -1.732101 1.408969 0.542659 11 6 0 -2.607674 0.760545 -0.462657 12 6 0 -2.607308 -0.761485 -0.462493 13 6 0 -1.731570 -1.409271 0.543092 14 6 0 -1.005948 -0.724178 1.441968 15 6 0 -1.006198 0.724425 1.441727 16 1 0 -1.726757 2.510436 0.522050 17 1 0 -3.658505 1.125445 -0.289557 18 1 0 -3.657991 -1.126848 -0.289479 19 1 0 -1.725836 -2.510742 0.522842 20 1 0 -0.381176 -1.231729 2.193330 21 1 0 -0.381566 1.232443 2.192890 22 1 0 -2.309421 -1.130438 -1.483186 23 1 0 -2.310124 1.129417 -1.483477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496682 0.000000 3 C 2.303966 1.349746 0.000000 4 C 2.273170 2.303966 1.496681 0.000000 5 H 2.267410 1.090188 2.217343 3.379320 0.000000 6 H 3.379321 2.217343 1.090188 2.267408 2.762075 7 O 1.217237 2.506844 3.505310 3.404627 2.925552 8 O 3.404627 3.505309 2.506842 1.217237 4.565418 9 O 1.409641 2.356133 2.356133 1.409641 3.382716 10 C 3.390957 3.055245 3.624808 4.231577 3.010015 11 C 4.158505 3.277079 3.576886 4.555637 3.028292 12 C 4.555418 3.576699 3.277031 4.158465 3.657033 13 C 4.231306 3.624648 3.055317 3.391008 4.104189 14 C 3.614261 3.493733 3.201871 3.125975 4.105358 15 C 3.125745 3.201709 3.493887 3.614549 3.585060 16 H 3.638803 3.473156 4.340613 4.965500 3.196114 17 H 5.190549 4.359075 4.694889 5.662360 3.986213 18 H 5.662172 4.694701 4.358969 5.190474 4.702087 19 H 4.965213 4.340469 3.473205 3.638772 4.907563 20 H 3.957834 4.136837 3.713312 3.172553 4.908655 21 H 3.172259 3.713107 4.136961 3.958136 4.157899 22 H 4.605690 3.377978 2.891515 4.009479 3.414674 23 H 4.009787 2.891822 3.378347 4.606084 2.328025 6 7 8 9 10 6 H 0.000000 7 O 4.565419 0.000000 8 O 2.925549 4.447454 0.000000 9 O 3.382714 2.242252 2.242252 0.000000 10 C 4.104400 3.755845 5.161678 4.114214 0.000000 11 C 3.657272 4.771762 5.435115 4.844144 1.482479 12 C 3.028376 5.434848 4.771793 4.844003 2.546996 13 C 3.010298 5.161313 3.756024 4.114053 2.818240 14 C 3.585396 4.364237 3.550686 3.424297 2.426184 15 C 4.105613 3.550269 4.364678 3.424370 1.343078 16 H 4.907720 3.669630 5.983324 4.603317 1.101672 17 H 4.702326 5.680334 6.502649 5.914516 2.117546 18 H 3.986175 6.502435 5.680314 5.914386 3.291182 19 H 3.196406 5.982949 3.669707 4.603082 3.919766 20 H 4.158288 4.656554 3.275414 3.398664 3.394554 21 H 4.908874 3.274855 4.657048 3.398746 2.139712 22 H 2.327852 5.603566 4.620655 4.892459 3.299384 23 H 3.415023 4.620904 5.603969 4.892827 2.125438 11 12 13 14 15 11 C 0.000000 12 C 1.522030 0.000000 13 C 2.546996 1.482479 0.000000 14 C 2.897849 2.488517 1.343078 0.000000 15 C 2.488516 2.897850 2.426184 1.448603 0.000000 16 H 2.192665 3.528478 3.919766 3.439264 2.134208 17 H 1.125771 2.166893 3.291073 3.668152 3.192631 18 H 2.166890 1.125770 2.117554 3.192708 3.668282 19 H 3.528479 2.192664 1.101672 2.134208 3.439264 20 H 3.997589 3.497169 2.139713 1.101132 2.186801 21 H 3.497167 3.997592 3.394554 2.186802 1.101133 22 H 2.169390 1.125468 2.125432 3.228097 3.700544 23 H 1.125467 2.169386 3.299491 3.700664 3.228167 16 17 18 19 20 16 H 0.000000 17 H 2.511684 0.000000 18 H 4.197390 2.252294 0.000000 19 H 5.021177 4.197267 2.511623 0.000000 20 H 4.313648 4.739396 4.112524 2.496901 0.000000 21 H 2.496900 4.112459 4.739554 4.313648 2.464172 22 H 4.197193 2.886830 1.800997 2.503988 4.152729 23 H 2.503930 1.800998 2.886713 4.197316 4.776480 21 22 23 21 H 0.000000 22 H 4.776334 0.000000 23 H 4.152785 2.259856 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1806012 0.7348505 0.5892430 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5955129919 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.857201029380E-01 A.U. after 11 cycles Convg = 0.7753D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.38D-03 Max=3.56D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.51D-04 Max=7.53D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.91D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.84D-06 Max=5.70D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.50D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.17D-07 Max=8.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.34D-08 Max=1.36D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001071261 0.000001179 -0.000615446 2 6 0.002182033 0.000003571 -0.001675765 3 6 0.002182056 -0.000002901 -0.001675815 4 6 0.001071226 -0.000000887 -0.000615445 5 1 0.000237768 -0.000006065 -0.000186400 6 1 0.000237765 0.000006144 -0.000186404 7 8 0.000733574 -0.000034349 -0.000151773 8 8 0.000733356 0.000034546 -0.000151638 9 8 0.000621523 0.000000066 -0.000039769 10 6 -0.001682914 0.000016870 0.001063402 11 6 -0.001021952 0.000005602 0.000513693 12 6 -0.001021988 -0.000005922 0.000513782 13 6 -0.001683542 -0.000017314 0.001063876 14 6 -0.001421835 0.000001249 0.000832318 15 6 -0.001421520 -0.000001692 0.000832076 16 1 -0.000180971 -0.000003740 0.000122634 17 1 -0.000086324 0.000001179 -0.000033468 18 1 -0.000086313 -0.000001213 -0.000033508 19 1 -0.000181073 0.000003711 0.000122706 20 1 -0.000127704 0.000001219 0.000077374 21 1 -0.000127655 -0.000001257 0.000077338 22 1 -0.000013370 0.000007016 0.000073140 23 1 -0.000013404 -0.000007010 0.000073092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182056 RMS 0.000722608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 6.98633 # 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 1.538581 1.136728 -0.339410 2 6 0 0.556717 0.674744 -1.370326 3 6 0 0.556981 -0.674898 -1.370271 4 6 0 1.539023 -1.136414 -0.339315 5 1 0 -0.025679 1.380645 -1.962829 6 1 0 -0.025128 -1.381076 -1.962726 7 8 0 1.906738 2.223880 0.065765 8 8 0 1.907596 -2.223390 0.065953 9 8 0 2.125580 0.000295 0.253022 10 6 0 -1.742556 1.409044 0.549324 11 6 0 -2.614032 0.760538 -0.459432 12 6 0 -2.613666 -0.761479 -0.459268 13 6 0 -1.742030 -1.409348 0.549761 14 6 0 -1.015096 -0.724186 1.447379 15 6 0 -1.015344 0.724431 1.447137 16 1 0 -1.739983 2.510545 0.531007 17 1 0 -3.665589 1.125689 -0.291792 18 1 0 -3.665076 -1.127095 -0.291718 19 1 0 -1.739070 -2.510854 0.531804 20 1 0 -0.391095 -1.231647 2.199415 21 1 0 -0.391481 1.232359 2.198973 22 1 0 -2.310133 -1.130140 -1.478482 23 1 0 -2.310840 1.129120 -1.478776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496755 0.000000 3 C 2.303954 1.349642 0.000000 4 C 2.273143 2.303954 1.496754 0.000000 5 H 2.267575 1.090202 2.217178 3.379301 0.000000 6 H 3.379302 2.217178 1.090202 2.267573 2.761722 7 O 1.217212 2.506938 3.505276 3.404539 2.925828 8 O 3.404539 3.505275 2.506936 1.217212 4.565367 9 O 1.409618 2.356157 2.356156 1.409618 3.382791 10 C 3.410259 3.083977 3.649046 4.247093 3.042925 11 C 4.171345 3.300111 3.597975 4.567353 3.056846 12 C 4.567134 3.597790 3.300065 4.171305 3.680635 13 C 4.246827 3.648892 3.084054 3.410316 4.128321 14 C 3.629998 3.516683 3.226919 3.144158 4.127806 15 C 3.143926 3.226754 3.516833 3.630282 3.610806 16 H 3.659779 3.501437 4.363250 4.980928 3.230283 17 H 5.204400 4.381148 4.715436 5.675153 4.013268 18 H 5.674964 4.715247 4.381041 5.204324 4.725102 19 H 4.980649 4.363115 3.501496 3.659757 4.929774 20 H 3.972214 4.156408 3.735168 3.190545 4.927665 21 H 3.190247 3.734958 4.156527 3.972511 4.180478 22 H 4.609640 3.389415 2.905047 4.014193 3.428902 23 H 4.014506 2.905357 3.389786 4.610039 2.349369 6 7 8 9 10 6 H 0.000000 7 O 4.565368 0.000000 8 O 2.925825 4.447271 0.000000 9 O 3.382791 2.242161 2.242162 0.000000 10 C 4.128526 3.770296 5.172218 4.127330 0.000000 11 C 3.680873 4.780644 5.442883 4.852781 1.482437 12 C 3.056929 5.442617 4.780675 4.852640 2.547010 13 C 3.043212 5.171857 3.770478 4.127173 2.818393 14 C 3.611143 4.374593 3.563436 3.437326 2.426185 15 C 4.128057 3.563018 4.375031 3.437396 1.342981 16 H 4.929923 3.687438 5.994268 4.617489 1.101656 17 H 4.725341 5.690756 6.511890 5.924608 2.117976 18 H 4.013227 6.511677 5.690735 5.924479 3.291722 19 H 3.230584 5.993898 3.687523 4.617262 3.919939 20 H 4.180871 4.666173 3.289255 3.411713 3.394481 21 H 4.927879 3.288693 4.666662 3.411789 2.139617 22 H 2.349194 5.605012 4.622739 4.894032 3.298727 23 H 3.429252 4.622993 5.605418 4.894404 2.124734 11 12 13 14 15 11 C 0.000000 12 C 1.522017 0.000000 13 C 2.547011 1.482438 0.000000 14 C 2.897746 2.488397 1.342981 0.000000 15 C 2.488395 2.897747 2.426185 1.448618 0.000000 16 H 2.192591 3.528471 3.919939 3.439285 2.134150 17 H 1.125705 2.167024 3.291611 3.670404 3.195103 18 H 2.167021 1.125704 2.117984 3.195182 3.670537 19 H 3.528472 2.192591 1.101656 2.134150 3.439285 20 H 3.997464 3.497067 2.139618 1.101115 2.186745 21 H 3.497065 3.997467 3.394481 2.186746 1.101115 22 H 2.169212 1.125541 2.124728 3.225304 3.697994 23 H 1.125540 2.169209 3.298837 3.698118 3.225375 16 17 18 19 20 16 H 0.000000 17 H 2.510535 0.000000 18 H 4.197056 2.252784 0.000000 19 H 5.021399 4.196931 2.510473 0.000000 20 H 4.313594 4.741884 4.115292 2.496865 0.000000 21 H 2.496864 4.115225 4.742045 4.313594 2.464007 22 H 4.197345 2.886912 1.801191 2.504742 4.149692 23 H 2.504683 1.801191 2.886792 4.197471 4.773650 21 22 23 21 H 0.000000 22 H 4.773501 0.000000 23 H 4.149751 2.259260 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1777810 0.7293243 0.5863958 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0203263365 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.861791531604E-01 A.U. after 11 cycles Convg = 0.6542D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.88D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.34D-03 Max=3.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.43D-04 Max=7.55D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.78D-06 Max=5.62D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.45D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 14 RMS=1.16D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.31D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.42D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001023607 0.000000592 -0.000593619 2 6 0.002080777 0.000004080 -0.001587002 3 6 0.002080775 -0.000003445 -0.001587023 4 6 0.001023560 -0.000000319 -0.000593604 5 1 0.000228363 -0.000005905 -0.000176597 6 1 0.000228353 0.000005978 -0.000176594 7 8 0.000717929 -0.000030769 -0.000181417 8 8 0.000717730 0.000030946 -0.000181305 9 8 0.000590139 0.000000056 -0.000051654 10 6 -0.001578455 0.000012381 0.000996091 11 6 -0.000957531 0.000005117 0.000482973 12 6 -0.000957512 -0.000005426 0.000483018 13 6 -0.001579046 -0.000012790 0.000996540 14 6 -0.001417999 0.000001950 0.000853609 15 6 -0.001417683 -0.000002359 0.000853364 16 1 -0.000165509 -0.000003038 0.000111313 17 1 -0.000080692 0.000000850 -0.000029403 18 1 -0.000080675 -0.000000887 -0.000029455 19 1 -0.000165605 0.000003011 0.000111381 20 1 -0.000130446 0.000001119 0.000081311 21 1 -0.000130397 -0.000001154 0.000081275 22 1 -0.000014818 0.000006069 0.000068420 23 1 -0.000014865 -0.000006058 0.000068375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080777 RMS 0.000691694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 7.24510 # 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 1.545328 1.136716 -0.343303 2 6 0 0.570326 0.674700 -1.380791 3 6 0 0.570590 -0.674850 -1.380736 4 6 0 1.545769 -1.136400 -0.343209 5 1 0 -0.008400 1.380496 -1.977025 6 1 0 -0.007850 -1.380922 -1.976921 7 8 0 1.910348 2.223798 0.064812 8 8 0 1.911206 -2.223307 0.065001 9 8 0 2.128557 0.000296 0.252813 10 6 0 -1.752811 1.409100 0.555860 11 6 0 -2.620260 0.760530 -0.456267 12 6 0 -2.619894 -0.761474 -0.456102 13 6 0 -1.752288 -1.409406 0.556299 14 6 0 -1.024614 -0.724191 1.453149 15 6 0 -1.024860 0.724434 1.452905 16 1 0 -1.752639 2.510618 0.539522 17 1 0 -3.672500 1.125901 -0.293853 18 1 0 -3.671985 -1.127311 -0.293783 19 1 0 -1.751734 -2.510930 0.540325 20 1 0 -0.401635 -1.231574 2.206059 21 1 0 -0.402018 1.232282 2.205614 22 1 0 -2.310996 -1.129880 -1.473866 23 1 0 -2.311707 1.128860 -1.474162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496820 0.000000 3 C 2.303943 1.349549 0.000000 4 C 2.273116 2.303942 1.496819 0.000000 5 H 2.267718 1.090214 2.217033 3.379284 0.000000 6 H 3.379285 2.217033 1.090214 2.267717 2.761418 7 O 1.217188 2.507017 3.505242 3.404458 2.926064 8 O 3.404458 3.505241 2.507016 1.217188 4.565321 9 O 1.409596 2.356177 2.356176 1.409596 3.382856 10 C 3.429345 3.112382 3.673070 4.262455 3.075596 11 C 4.184065 3.322943 3.618906 4.578965 3.085267 12 C 4.578746 3.618721 3.322896 4.184025 3.704206 13 C 4.262194 3.672921 3.112466 3.429407 4.152401 14 C 3.646206 3.540049 3.252386 3.162860 4.150722 15 C 3.162627 3.252219 3.540195 3.646486 3.637036 16 H 3.680160 3.529075 4.385429 4.995944 3.263825 17 H 5.218073 4.403020 4.735803 5.687774 4.040237 18 H 5.687585 4.735613 4.402912 5.217996 4.748079 19 H 4.995671 4.385303 3.529144 3.680148 4.951713 20 H 3.987318 4.176611 3.757694 3.209393 4.947295 21 H 3.209091 3.757479 4.176724 3.987609 4.203732 22 H 4.613769 3.401056 2.918777 4.019088 3.443414 23 H 4.019406 2.919091 3.401431 4.614172 2.370952 6 7 8 9 10 6 H 0.000000 7 O 4.565322 0.000000 8 O 2.926061 4.447106 0.000000 9 O 3.382855 2.242080 2.242080 0.000000 10 C 4.152600 3.784653 5.182696 4.140240 0.000000 11 C 3.704442 4.789476 5.450613 4.861277 1.482400 12 C 3.085349 5.450348 4.789506 4.861135 2.547015 13 C 3.075887 5.182339 3.784838 4.140088 2.818506 14 C 3.637373 4.385444 3.576778 3.450822 2.426176 15 C 4.150968 3.576359 4.385879 3.450889 1.342896 16 H 4.951854 3.704739 6.004913 4.631156 1.101640 17 H 4.748319 5.701071 6.521023 5.934483 2.118353 18 H 4.040193 6.520810 5.701049 5.934354 3.292188 19 H 3.264135 6.004549 3.704833 4.630937 3.920061 20 H 4.204128 4.676516 3.304073 3.425572 3.394405 21 H 4.947504 3.303509 4.676999 3.425643 2.139531 22 H 2.370774 5.606642 4.625006 4.895748 3.298147 23 H 3.443766 4.625265 5.607052 4.896126 2.124121 11 12 13 14 15 11 C 0.000000 12 C 1.522004 0.000000 13 C 2.547016 1.482400 0.000000 14 C 2.897646 2.488282 1.342896 0.000000 15 C 2.488281 2.897647 2.426175 1.448625 0.000000 16 H 2.192525 3.528453 3.920060 3.439292 2.134101 17 H 1.125648 2.167138 3.292074 3.672350 3.197238 18 H 2.167135 1.125647 2.118361 3.197319 3.672485 19 H 3.528454 2.192525 1.101640 2.134101 3.439291 20 H 3.997343 3.496965 2.139532 1.101096 2.186690 21 H 3.496964 3.997345 3.394406 2.186691 1.101096 22 H 2.169056 1.125604 2.124114 3.222853 3.695756 23 H 1.125603 2.169052 3.298260 3.695884 3.222927 16 17 18 19 20 16 H 0.000000 17 H 2.509546 0.000000 18 H 4.196762 2.253211 0.000000 19 H 5.021548 4.196633 2.509483 0.000000 20 H 4.313532 4.744028 4.117678 2.496836 0.000000 21 H 2.496834 4.117609 4.744191 4.313532 2.463856 22 H 4.197466 2.886983 1.801359 2.505402 4.147029 23 H 2.505342 1.801360 2.886860 4.197595 4.771168 21 22 23 21 H 0.000000 22 H 4.771014 0.000000 23 H 4.147091 2.258739 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1749518 0.7238358 0.5835526 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4468655973 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.866183370504E-01 A.U. after 11 cycles Convg = 0.6188D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.91D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.31D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.36D-04 Max=7.57D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.41D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.56D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.40D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=1.19D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000978360 0.000000063 -0.000572271 2 6 0.001983700 0.000004422 -0.001502420 3 6 0.001983682 -0.000003821 -0.001502425 4 6 0.000978303 0.000000191 -0.000572247 5 1 0.000218962 -0.000005730 -0.000167054 6 1 0.000218948 0.000005799 -0.000167049 7 8 0.000702689 -0.000027418 -0.000207004 8 8 0.000702503 0.000027579 -0.000206905 9 8 0.000560514 0.000000047 -0.000061938 10 6 -0.001483031 0.000008824 0.000934955 11 6 -0.000897043 0.000004710 0.000453676 12 6 -0.000896971 -0.000005002 0.000453678 13 6 -0.001483584 -0.000009201 0.000935380 14 6 -0.001408451 0.000002291 0.000867465 15 6 -0.001408142 -0.000002671 0.000867221 16 1 -0.000151793 -0.000002440 0.000101315 17 1 -0.000075431 0.000000548 -0.000026086 18 1 -0.000075406 -0.000000589 -0.000026148 19 1 -0.000151886 0.000002415 0.000101382 20 1 -0.000132257 0.000001054 0.000084202 21 1 -0.000132205 -0.000001087 0.000084164 22 1 -0.000015701 0.000005249 0.000064077 23 1 -0.000015759 -0.000005234 0.000064034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983700 RMS 0.000662419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 7.50389 # 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 1.552069 1.136703 -0.347223 2 6 0 0.583877 0.674660 -1.391140 3 6 0 0.584141 -0.674806 -1.391085 4 6 0 1.552509 -1.136386 -0.347128 5 1 0 0.008886 1.380370 -1.991096 6 1 0 0.009435 -1.380790 -1.990992 7 8 0 1.914039 2.223725 0.063691 8 8 0 1.914896 -2.223234 0.063880 9 8 0 2.131515 0.000296 0.252544 10 6 0 -1.762884 1.409139 0.562277 11 6 0 -2.626358 0.760523 -0.453163 12 6 0 -2.625992 -0.761469 -0.452998 13 6 0 -1.762365 -1.409448 0.562719 14 6 0 -1.034474 -0.724193 1.459249 15 6 0 -1.034718 0.724433 1.459004 16 1 0 -1.764783 2.510664 0.547638 17 1 0 -3.679243 1.126083 -0.295773 18 1 0 -3.678727 -1.127497 -0.295708 19 1 0 -1.763884 -2.510979 0.548447 20 1 0 -0.412751 -1.231506 2.213216 21 1 0 -0.413129 1.232213 2.212768 22 1 0 -2.311975 -1.129653 -1.469336 23 1 0 -2.312692 1.128634 -1.469634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496878 0.000000 3 C 2.303931 1.349466 0.000000 4 C 2.273089 2.303931 1.496877 0.000000 5 H 2.267842 1.090224 2.216907 3.379270 0.000000 6 H 3.379270 2.216907 1.090224 2.267840 2.761159 7 O 1.217165 2.507084 3.505209 3.404383 2.926262 8 O 3.404383 3.505208 2.507082 1.217164 4.565277 9 O 1.409575 2.356194 2.356193 1.409574 3.382910 10 C 3.448234 3.140475 3.696887 4.277680 3.108008 11 C 4.196663 3.345562 3.639666 4.590473 3.113513 12 C 4.590254 3.639482 3.345514 4.196622 3.727707 13 C 4.277424 3.696745 3.140563 3.448300 4.176409 14 C 3.662851 3.563786 3.278225 3.182041 4.174047 15 C 3.181806 3.278056 3.563928 3.663128 3.663681 16 H 3.700006 3.556118 4.407188 5.010589 3.296762 17 H 5.231575 4.424681 4.755980 5.700231 4.067072 18 H 5.700042 4.755790 4.424570 5.231497 4.770978 19 H 5.010324 4.407071 3.556197 3.700003 4.973388 20 H 4.003097 4.197395 3.780833 3.229034 4.967486 21 H 3.228727 3.780613 4.197502 4.003381 4.227591 22 H 4.618045 3.412861 2.932660 4.024131 3.458156 23 H 4.024456 2.932979 3.413240 4.618454 2.392701 6 7 8 9 10 6 H 0.000000 7 O 4.565279 0.000000 8 O 2.926259 4.446959 0.000000 9 O 3.382909 2.242008 2.242008 0.000000 10 C 4.176602 3.798934 5.193129 4.152965 0.000000 11 C 3.727941 4.798261 5.458308 4.869633 1.482366 12 C 3.113593 5.458043 4.798289 4.869491 2.547013 13 C 3.108302 5.192777 3.799123 4.152817 2.818588 14 C 3.664019 4.396764 3.590677 3.464752 2.426159 15 C 4.174290 3.590257 4.397196 3.464816 1.342821 16 H 4.973520 3.721595 6.015301 4.644369 1.101624 17 H 4.771219 5.711290 6.530058 5.944153 2.118679 18 H 4.067024 6.529847 5.711266 5.944023 3.292585 19 H 3.297080 6.014942 3.721697 4.644157 3.920142 20 H 4.227990 4.687541 3.319806 3.440184 3.394329 21 H 4.967690 3.319238 4.688020 3.440249 2.139453 22 H 2.392518 5.608432 4.627430 4.897577 3.297638 23 H 3.458511 4.627696 5.608849 4.897961 2.123590 11 12 13 14 15 11 C 0.000000 12 C 1.521992 0.000000 13 C 2.547014 1.482366 0.000000 14 C 2.897551 2.488174 1.342820 0.000000 15 C 2.488173 2.897552 2.426159 1.448626 0.000000 16 H 2.192466 3.528428 3.920142 3.439286 2.134058 17 H 1.125598 2.167235 3.292468 3.674021 3.199074 18 H 2.167232 1.125597 2.118688 3.199157 3.674159 19 H 3.528429 2.192466 1.101624 2.134058 3.439286 20 H 3.997226 3.496865 2.139453 1.101077 2.186636 21 H 3.496864 3.997228 3.394329 2.186637 1.101078 22 H 2.168919 1.125659 2.123583 3.220717 3.693805 23 H 1.125658 2.168915 3.297754 3.693937 3.220795 16 17 18 19 20 16 H 0.000000 17 H 2.508698 0.000000 18 H 4.196503 2.253580 0.000000 19 H 5.021643 4.196370 2.508633 0.000000 20 H 4.313465 4.745863 4.119723 2.496811 0.000000 21 H 2.496810 4.119652 4.746031 4.313465 2.463719 22 H 4.197560 2.887043 1.801504 2.505975 4.144709 23 H 2.505913 1.801504 2.886916 4.197692 4.769007 21 22 23 21 H 0.000000 22 H 4.768848 0.000000 23 H 4.144774 2.258287 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1721205 0.7183874 0.5807129 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8755288934 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.870387300075E-01 A.U. after 11 cycles Convg = 0.6245D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.28D-03 Max=3.32D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.29D-04 Max=7.59D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.40D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.76D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.49D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.35D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.14D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=1.09D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000935274 -0.000000458 -0.000551286 2 6 0.001890383 0.000004642 -0.001421539 3 6 0.001890336 -0.000004077 -0.001421508 4 6 0.000935202 0.000000690 -0.000551258 5 1 0.000209614 -0.000005545 -0.000157795 6 1 0.000209598 0.000005611 -0.000157787 7 8 0.000687824 -0.000024293 -0.000228721 8 8 0.000687646 0.000024440 -0.000228634 9 8 0.000532789 0.000000046 -0.000070931 10 6 -0.001395676 0.000005977 0.000879203 11 6 -0.000840417 0.000004372 0.000425834 12 6 -0.000840295 -0.000004652 0.000425795 13 6 -0.001396194 -0.000006325 0.000879603 14 6 -0.001393694 0.000002342 0.000874378 15 6 -0.001393389 -0.000002693 0.000874137 16 1 -0.000139623 -0.000001948 0.000092486 17 1 -0.000070510 0.000000272 -0.000023398 18 1 -0.000070479 -0.000000315 -0.000023469 19 1 -0.000139710 0.000001926 0.000092550 20 1 -0.000133202 0.000001018 0.000086116 21 1 -0.000133149 -0.000001049 0.000086078 22 1 -0.000016129 0.000004541 0.000060094 23 1 -0.000016196 -0.000004520 0.000060053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890383 RMS 0.000634525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 7.76265 # 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 1.558801 1.136691 -0.351164 2 6 0 0.597360 0.674624 -1.401364 3 6 0 0.597623 -0.674767 -1.401309 4 6 0 1.559241 -1.136372 -0.351069 5 1 0 0.026148 1.380264 -2.005017 6 1 0 0.026696 -1.380678 -2.004912 7 8 0 1.917812 2.223662 0.062409 8 8 0 1.918668 -2.223169 0.062599 9 8 0 2.134457 0.000296 0.252216 10 6 0 -1.772792 1.409166 0.568586 11 6 0 -2.632329 0.760516 -0.450123 12 6 0 -2.631961 -0.761464 -0.449958 13 6 0 -1.772277 -1.409478 0.569031 14 6 0 -1.044646 -0.724193 1.465649 15 6 0 -1.044888 0.724430 1.465402 16 1 0 -1.776465 2.510690 0.555392 17 1 0 -3.685826 1.126238 -0.297582 18 1 0 -3.685309 -1.127656 -0.297524 19 1 0 -1.775574 -2.511007 0.556206 20 1 0 -0.424395 -1.231446 2.220839 21 1 0 -0.424768 1.232149 2.220387 22 1 0 -2.313043 -1.129457 -1.464889 23 1 0 -2.313767 1.128440 -1.465189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496929 0.000000 3 C 2.303920 1.349391 0.000000 4 C 2.273064 2.303920 1.496928 0.000000 5 H 2.267947 1.090232 2.216799 3.379257 0.000000 6 H 3.379257 2.216799 1.090232 2.267945 2.760942 7 O 1.217142 2.507138 3.505175 3.404316 2.926425 8 O 3.404316 3.505175 2.507137 1.217142 4.565237 9 O 1.409554 2.356208 2.356207 1.409554 3.382954 10 C 3.466943 3.168260 3.720501 4.292782 3.140136 11 C 4.209141 3.367956 3.660243 4.601875 3.141542 12 C 4.601656 3.660059 3.367907 4.209099 3.751100 13 C 4.292530 3.720365 3.168354 3.467013 4.200323 14 C 3.679896 3.587846 3.304382 3.201653 4.197721 15 C 3.201417 3.304210 3.587983 3.680169 3.690670 16 H 3.719370 3.582607 4.428556 5.024905 3.329110 17 H 5.244911 4.446118 4.775957 5.712530 4.093729 18 H 5.712341 4.775765 4.446004 5.244831 4.793757 19 H 5.024647 4.428447 3.582696 3.719376 4.994803 20 H 4.019495 4.218702 3.804520 3.249395 4.988174 21 H 3.249083 3.804296 4.218803 4.019773 4.251977 22 H 4.622444 3.424790 2.946653 4.029296 3.473076 23 H 4.029628 2.946978 3.425175 4.622860 2.414546 6 7 8 9 10 6 H 0.000000 7 O 4.565238 0.000000 8 O 2.926422 4.446831 0.000000 9 O 3.382954 2.241945 2.241945 0.000000 10 C 4.200510 3.813158 5.203533 4.165525 0.000000 11 C 3.751333 4.807001 5.465970 4.877854 1.482335 12 C 3.141619 5.465704 4.807028 4.877711 2.547006 13 C 3.140432 5.203184 3.813350 4.165381 2.818644 14 C 3.691008 4.408524 3.605094 3.479080 2.426137 15 C 4.197958 3.604674 4.408952 3.479141 1.342754 16 H 4.994927 3.738061 6.025468 4.657177 1.101608 17 H 4.793999 5.721424 6.539006 5.953630 2.118961 18 H 4.093675 6.538795 5.721397 5.953500 3.292922 19 H 3.329437 6.025116 3.738170 4.656972 3.920194 20 H 4.252380 4.699204 3.336384 3.455486 3.394252 21 H 4.988371 3.335813 4.699677 3.455545 2.139381 22 H 2.414356 5.610363 4.629989 4.899494 3.297196 23 H 3.473434 4.630262 5.610786 4.899886 2.123135 11 12 13 14 15 11 C 0.000000 12 C 1.521980 0.000000 13 C 2.547006 1.482335 0.000000 14 C 2.897461 2.488074 1.342753 0.000000 15 C 2.488073 2.897462 2.426137 1.448623 0.000000 16 H 2.192412 3.528398 3.920193 3.439272 2.134021 17 H 1.125556 2.167318 3.292802 3.675447 3.200643 18 H 2.167314 1.125555 2.118970 3.200729 3.675589 19 H 3.528398 2.192411 1.101608 2.134021 3.439272 20 H 3.997115 3.496769 2.139382 1.101058 2.186584 21 H 3.496768 3.997116 3.394253 2.186585 1.101059 22 H 2.168800 1.125705 2.123127 3.218870 3.692116 23 H 1.125704 2.168797 3.297316 3.692253 3.218951 16 17 18 19 20 16 H 0.000000 17 H 2.507974 0.000000 18 H 4.196274 2.253894 0.000000 19 H 5.021696 4.196137 2.507908 0.000000 20 H 4.313396 4.747426 4.121467 2.496791 0.000000 21 H 2.496790 4.121394 4.747598 4.313397 2.463595 22 H 4.197633 2.887092 1.801626 2.506467 4.142703 23 H 2.506403 1.801626 2.886961 4.197769 4.767137 21 22 23 21 H 0.000000 22 H 4.766973 0.000000 23 H 4.142771 2.257898 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1692946 0.7129821 0.5778770 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3068065520 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.874411105628E-01 A.U. after 11 cycles Convg = 0.6377D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.22D-04 Max=7.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.40D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=2.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.64D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.31D-07 Max=1.06D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=8.70D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.77D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.93D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000894150 -0.000000942 -0.000530549 2 6 0.001800459 0.000004774 -0.001343983 3 6 0.001800408 -0.000004238 -0.001343954 4 6 0.000894080 0.000001168 -0.000530503 5 1 0.000200354 -0.000005353 -0.000148840 6 1 0.000200332 0.000005414 -0.000148830 7 8 0.000673261 -0.000021416 -0.000246790 8 8 0.000673085 0.000021547 -0.000246704 9 8 0.000507044 0.000000030 -0.000078850 10 6 -0.001315479 0.000003682 0.000828098 11 6 -0.000787570 0.000004097 0.000399475 12 6 -0.000787406 -0.000004363 0.000399405 13 6 -0.001315963 -0.000004002 0.000828469 14 6 -0.001374211 0.000002170 0.000874901 15 6 -0.001373916 -0.000002498 0.000874667 16 1 -0.000128814 -0.000001557 0.000084688 17 1 -0.000065913 0.000000024 -0.000021225 18 1 -0.000065876 -0.000000071 -0.000021307 19 1 -0.000128895 0.000001537 0.000084749 20 1 -0.000133351 0.000001004 0.000087138 21 1 -0.000133298 -0.000001031 0.000087102 22 1 -0.000016202 0.000003932 0.000056441 23 1 -0.000016280 -0.000003907 0.000056401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800459 RMS 0.000607795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 8.02144 # 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 1.565528 1.136680 -0.355125 2 6 0 0.610772 0.674593 -1.411461 3 6 0 0.611034 -0.674731 -1.411406 4 6 0 1.565968 -1.136359 -0.355030 5 1 0 0.043368 1.380176 -2.018772 6 1 0 0.043914 -1.380586 -2.018666 7 8 0 1.921669 2.223606 0.060974 8 8 0 1.922524 -2.223113 0.061164 9 8 0 2.137386 0.000296 0.251831 10 6 0 -1.782557 1.409184 0.574798 11 6 0 -2.638178 0.760510 -0.447145 12 6 0 -2.637809 -0.761459 -0.446981 13 6 0 -1.782046 -1.409498 0.575246 14 6 0 -1.055107 -0.724191 1.472319 15 6 0 -1.055347 0.724426 1.472070 16 1 0 -1.787742 2.510700 0.562825 17 1 0 -3.692261 1.126367 -0.299308 18 1 0 -3.691742 -1.127791 -0.299258 19 1 0 -1.786858 -2.511019 0.563645 20 1 0 -0.436523 -1.231390 2.228884 21 1 0 -0.436892 1.232091 2.228428 22 1 0 -2.314175 -1.129290 -1.460520 23 1 0 -2.314907 1.128275 -1.460822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496974 0.000000 3 C 2.303909 1.349324 0.000000 4 C 2.273039 2.303908 1.496973 0.000000 5 H 2.268035 1.090239 2.216705 3.379245 0.000000 6 H 3.379246 2.216705 1.090239 2.268034 2.760762 7 O 1.217121 2.507182 3.505142 3.404255 2.926556 8 O 3.404255 3.505142 2.507180 1.217121 4.565200 9 O 1.409534 2.356219 2.356219 1.409534 3.382989 10 C 3.485498 3.195758 3.743927 4.307782 3.171978 11 C 4.221507 3.390127 3.680638 4.613181 3.169335 12 C 4.612962 3.680454 3.390077 4.221463 3.774366 13 C 4.307536 3.743796 3.195856 3.485572 4.224138 14 C 3.697313 3.612192 3.330817 3.221664 4.221696 15 C 3.221426 3.330643 3.612326 3.697581 3.717951 16 H 3.738313 3.608596 4.449571 5.038935 3.360906 17 H 5.258096 4.467334 4.795734 5.724684 4.120182 18 H 5.724495 4.795540 4.467216 5.258012 4.816396 19 H 5.038685 4.449471 3.608693 3.738328 5.015975 20 H 4.036468 4.240485 3.828702 3.270415 5.009307 21 H 3.270098 3.828472 4.240579 4.036739 4.276831 22 H 4.626945 3.436817 2.960724 4.034559 3.488134 23 H 4.034900 2.961058 3.437210 4.627368 2.436437 6 7 8 9 10 6 H 0.000000 7 O 4.565201 0.000000 8 O 2.926554 4.446719 0.000000 9 O 3.382989 2.241889 2.241889 0.000000 10 C 4.224318 3.827348 5.213926 4.177945 0.000000 11 C 3.774597 4.815708 5.473608 4.885950 1.482307 12 C 3.169409 5.473342 4.815733 4.885806 2.546994 13 C 3.172277 5.213580 3.827543 4.177806 2.818682 14 C 3.718289 4.420701 3.620001 3.493778 2.426111 15 C 4.221929 3.619580 4.421125 3.493836 1.342694 16 H 5.016090 3.754198 6.035455 4.669633 1.101593 17 H 4.816639 5.731487 6.547882 5.962934 2.119202 18 H 4.120121 6.547672 5.731458 5.962802 3.293205 19 H 3.361240 6.035108 3.754316 4.669435 3.920221 20 H 4.277237 4.711465 3.353748 3.471426 3.394177 21 H 5.009497 3.353173 4.711933 3.471479 2.139315 22 H 2.436239 5.612418 4.632665 4.901480 3.296815 23 H 3.488497 4.632946 5.612848 4.901881 2.122747 11 12 13 14 15 11 C 0.000000 12 C 1.521968 0.000000 13 C 2.546994 1.482307 0.000000 14 C 2.897377 2.487981 1.342694 0.000000 15 C 2.487980 2.897378 2.426111 1.448616 0.000000 16 H 2.192361 3.528363 3.920221 3.439251 2.133988 17 H 1.125521 2.167386 3.293080 3.676657 3.201977 18 H 2.167382 1.125520 2.119211 3.202065 3.676804 19 H 3.528363 2.192361 1.101593 2.133988 3.439251 20 H 3.997009 3.496677 2.139316 1.101039 2.186533 21 H 3.496676 3.997011 3.394178 2.186534 1.101040 22 H 2.168698 1.125744 2.122739 3.217282 3.690663 23 H 1.125743 2.168694 3.296939 3.690805 3.217366 16 17 18 19 20 16 H 0.000000 17 H 2.507358 0.000000 18 H 4.196072 2.254158 0.000000 19 H 5.021719 4.195930 2.507290 0.000000 20 H 4.313326 4.748748 4.122946 2.496773 0.000000 21 H 2.496772 4.122870 4.748925 4.313327 2.463482 22 H 4.197688 2.887131 1.801727 2.506887 4.140978 23 H 2.506821 1.801727 2.886995 4.197829 4.765530 21 22 23 21 H 0.000000 22 H 4.765360 0.000000 23 H 4.141049 2.257566 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1664803 0.7076194 0.5750430 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7408384423 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.878263075841E-01 A.U. after 11 cycles Convg = 0.5807D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.23D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.16D-04 Max=7.64D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.39D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.64D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=1.02D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=9.73D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000854796 -0.000001379 -0.000509995 2 6 0.001713638 0.000004828 -0.001269454 3 6 0.001713566 -0.000004322 -0.001269403 4 6 0.000854709 0.000001584 -0.000509944 5 1 0.000191213 -0.000005162 -0.000140175 6 1 0.000191192 0.000005219 -0.000140165 7 8 0.000658898 -0.000018806 -0.000261429 8 8 0.000658723 0.000018928 -0.000261343 9 8 0.000483257 0.000000029 -0.000085852 10 6 -0.001241606 0.000001805 0.000780982 11 6 -0.000738358 0.000003877 0.000374596 12 6 -0.000738149 -0.000004129 0.000374491 13 6 -0.001242054 -0.000002101 0.000781324 14 6 -0.001350426 0.000001842 0.000869589 15 6 -0.001350138 -0.000002148 0.000869358 16 1 -0.000119185 -0.000001252 0.000077779 17 1 -0.000061616 -0.000000197 -0.000019466 18 1 -0.000061572 0.000000147 -0.000019555 19 1 -0.000119262 0.000001233 0.000077836 20 1 -0.000132776 0.000001006 0.000087356 21 1 -0.000132723 -0.000001032 0.000087320 22 1 -0.000016019 0.000003414 0.000053094 23 1 -0.000016106 -0.000003384 0.000053056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713638 RMS 0.000582042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 8.28024 # 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 1.572251 1.136669 -0.359102 2 6 0 0.624106 0.674564 -1.421424 3 6 0 0.624368 -0.674699 -1.421368 4 6 0 1.572690 -1.136346 -0.359006 5 1 0 0.060524 1.380105 -2.032341 6 1 0 0.061068 -1.380509 -2.032234 7 8 0 1.925612 2.223559 0.059394 8 8 0 1.926466 -2.223065 0.059585 9 8 0 2.140309 0.000297 0.251388 10 6 0 -1.792197 1.409194 0.580922 11 6 0 -2.643914 0.760503 -0.444230 12 6 0 -2.643543 -0.761454 -0.444067 13 6 0 -1.791689 -1.409510 0.581373 14 6 0 -1.065831 -0.724187 1.479229 15 6 0 -1.066069 0.724420 1.478978 16 1 0 -1.798662 2.510699 0.569972 17 1 0 -3.698558 1.126473 -0.300973 18 1 0 -3.698036 -1.127903 -0.300932 19 1 0 -1.797785 -2.511021 0.570797 20 1 0 -0.449093 -1.231340 2.237302 21 1 0 -0.449457 1.232039 2.236843 22 1 0 -2.315353 -1.129149 -1.456224 23 1 0 -2.316095 1.128136 -1.456528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497013 0.000000 3 C 2.303898 1.349263 0.000000 4 C 2.273015 2.303897 1.497013 0.000000 5 H 2.268107 1.090244 2.216625 3.379235 0.000000 6 H 3.379235 2.216625 1.090244 2.268106 2.760615 7 O 1.217101 2.507215 3.505110 3.404200 2.926658 8 O 3.404200 3.505109 2.507214 1.217101 4.565165 9 O 1.409514 2.356228 2.356228 1.409514 3.383017 10 C 3.503916 3.222979 3.767169 4.322696 3.203524 11 C 4.233768 3.412074 3.700847 4.624397 3.196871 12 C 4.624176 3.700663 3.412021 4.233721 3.797482 13 C 4.322454 3.767045 3.223081 3.503994 4.247840 14 C 3.715067 3.636782 3.357482 3.242032 4.245921 15 C 3.241792 3.357307 3.636911 3.715331 3.745464 16 H 3.756886 3.634123 4.470265 5.052717 3.392174 17 H 5.271140 4.488324 4.815309 5.736704 4.146403 18 H 5.736514 4.815112 4.488201 5.271053 4.838869 19 H 5.052474 4.470174 3.634230 3.756908 5.036914 20 H 4.053963 4.262688 3.853316 3.292028 5.030826 21 H 3.291706 3.853081 4.262776 4.054227 4.302086 22 H 4.631530 3.448914 2.974844 4.039903 3.503292 23 H 4.040254 2.975187 3.449315 4.631963 2.458326 6 7 8 9 10 6 H 0.000000 7 O 4.565166 0.000000 8 O 2.926656 4.446624 0.000000 9 O 3.383016 2.241842 2.241842 0.000000 10 C 4.248014 3.841522 5.224323 4.190250 0.000000 11 C 3.797712 4.824390 5.481229 4.893934 1.482281 12 C 3.196940 5.480963 4.824412 4.893788 2.546979 13 C 3.203824 5.223981 3.841720 4.190114 2.818704 14 C 3.745802 4.433269 3.635363 3.508818 2.426083 15 C 4.246148 3.634940 4.433690 3.508873 1.342640 16 H 5.037020 3.770060 6.045295 4.681785 1.101579 17 H 4.839113 5.741494 6.556699 5.972081 2.119406 18 H 4.146334 6.556489 5.741461 5.971949 3.293440 19 H 3.392515 6.044954 3.770185 4.681594 3.920232 20 H 4.302494 4.724282 3.371832 3.487949 3.394104 21 H 5.031010 3.371254 4.724744 3.487995 2.139254 22 H 2.458119 5.614582 4.635446 4.903520 3.296489 23 H 3.503662 4.635736 5.615022 4.903931 2.122420 11 12 13 14 15 11 C 0.000000 12 C 1.521957 0.000000 13 C 2.546979 1.482281 0.000000 14 C 2.897299 2.487896 1.342640 0.000000 15 C 2.487896 2.897300 2.426082 1.448607 0.000000 16 H 2.192314 3.528326 3.920232 3.439226 2.133959 17 H 1.125492 2.167441 3.293311 3.677678 3.203104 18 H 2.167438 1.125491 2.119416 3.203196 3.677830 19 H 3.528326 2.192314 1.101579 2.133959 3.439226 20 H 3.996910 3.496590 2.139254 1.101020 2.186484 21 H 3.496589 3.996911 3.394105 2.186485 1.101020 22 H 2.168610 1.125775 2.122411 3.215926 3.689423 23 H 1.125774 2.168606 3.296618 3.689570 3.216015 16 17 18 19 20 16 H 0.000000 17 H 2.506837 0.000000 18 H 4.195893 2.254376 0.000000 19 H 5.021720 4.195746 2.506767 0.000000 20 H 4.313257 4.749858 4.124192 2.496756 0.000000 21 H 2.496755 4.124114 4.750041 4.313258 2.463379 22 H 4.197729 2.887160 1.801809 2.507242 4.139505 23 H 2.507173 1.801808 2.887019 4.197875 4.764159 21 22 23 21 H 0.000000 22 H 4.763981 0.000000 23 H 4.139580 2.257285 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1636848 0.7023003 0.5722104 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1779261931 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.881948690113E-01 A.U. after 11 cycles Convg = 0.5593D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.21D-03 Max=3.13D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.10D-04 Max=7.66D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=2.58D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.34D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.23D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=7.48D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=9.86D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000817050 -0.000001760 -0.000489573 2 6 0.001629669 0.000004816 -0.001197725 3 6 0.001629591 -0.000004340 -0.001197669 4 6 0.000816957 0.000001953 -0.000489516 5 1 0.000182208 -0.000004968 -0.000131814 6 1 0.000182183 0.000005021 -0.000131802 7 8 0.000644641 -0.000016452 -0.000272854 8 8 0.000644464 0.000016566 -0.000272765 9 8 0.000461374 0.000000024 -0.000092045 10 6 -0.001173265 0.000000259 0.000737243 11 6 -0.000692649 0.000003698 0.000351193 12 6 -0.000692396 -0.000003938 0.000351054 13 6 -0.001173679 -0.000000534 0.000737558 14 6 -0.001322788 0.000001420 0.000859039 15 6 -0.001322509 -0.000001705 0.000858818 16 1 -0.000110588 -0.000001020 0.000071640 17 1 -0.000057608 -0.000000387 -0.000018027 18 1 -0.000057558 0.000000334 -0.000018125 19 1 -0.000110661 0.000001001 0.000071695 20 1 -0.000131541 0.000001019 0.000086853 21 1 -0.000131488 -0.000001043 0.000086819 22 1 -0.000015656 0.000002975 0.000050019 23 1 -0.000015752 -0.000002939 0.000049983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629669 RMS 0.000557120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 8.53903 # 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 1.578971 1.136658 -0.363090 2 6 0 0.637359 0.674539 -1.431250 3 6 0 0.637621 -0.674670 -1.431193 4 6 0 1.579409 -1.136334 -0.362993 5 1 0 0.077599 1.380049 -2.045713 6 1 0 0.078142 -1.380448 -2.045604 7 8 0 1.929644 2.223520 0.057679 8 8 0 1.930497 -2.223025 0.057870 9 8 0 2.143232 0.000297 0.250888 10 6 0 -1.801731 1.409198 0.586968 11 6 0 -2.649544 0.760497 -0.441373 12 6 0 -2.649171 -0.761449 -0.441212 13 6 0 -1.801225 -1.409516 0.587421 14 6 0 -1.076796 -0.724183 1.486350 15 6 0 -1.077032 0.724413 1.486098 16 1 0 -1.809271 2.510690 0.576865 17 1 0 -3.704730 1.126559 -0.302595 18 1 0 -3.704205 -1.127994 -0.302564 19 1 0 -1.808401 -2.511014 0.577695 20 1 0 -0.462065 -1.231295 2.246051 21 1 0 -0.462423 1.231991 2.245588 22 1 0 -2.316563 -1.129030 -1.451995 23 1 0 -2.317316 1.128020 -1.452300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497048 0.000000 3 C 2.303887 1.349209 0.000000 4 C 2.272992 2.303886 1.497047 0.000000 5 H 2.268166 1.090248 2.216558 3.379225 0.000000 6 H 3.379226 2.216558 1.090248 2.268166 2.760497 7 O 1.217081 2.507239 3.505077 3.404151 2.926734 8 O 3.404151 3.505076 2.507238 1.217081 4.565133 9 O 1.409495 2.356235 2.356235 1.409495 3.383037 10 C 3.522220 3.249936 3.790239 4.337541 3.234771 11 C 4.245935 3.433799 3.720873 4.635532 3.224137 12 C 4.635310 3.720687 3.433743 4.245886 3.820434 13 C 4.337304 3.790120 3.250042 3.522302 4.271423 14 C 3.733130 3.661576 3.384337 3.262724 4.270351 15 C 3.262483 3.384160 3.661701 3.733389 3.773158 16 H 3.775138 3.659231 4.490667 5.066288 3.422944 17 H 5.284057 4.509093 4.834683 5.748605 4.172377 18 H 5.748414 4.834484 4.508964 5.283966 4.861162 19 H 5.066052 4.490585 3.659346 3.775168 5.057632 20 H 4.071934 4.285262 3.878307 3.314173 5.052682 21 H 3.313847 3.878067 4.285344 4.072191 4.327680 22 H 4.636188 3.461062 2.988992 4.045315 3.518521 23 H 4.045678 2.989346 3.461472 4.636632 2.480177 6 7 8 9 10 6 H 0.000000 7 O 4.565134 0.000000 8 O 2.926732 4.446545 0.000000 9 O 3.383036 2.241801 2.241801 0.000000 10 C 4.271590 3.855700 5.234740 4.202462 0.000000 11 C 3.820664 4.833058 5.488845 4.901819 1.482257 12 C 3.224201 5.488577 4.833078 4.901672 2.546962 13 C 3.235072 5.234402 3.855901 4.202330 2.818714 14 C 3.773496 4.446205 3.651150 3.524177 2.426052 15 C 4.270572 3.650726 4.446622 3.524229 1.342592 16 H 5.057729 3.785698 6.055021 4.693678 1.101564 17 H 4.861407 5.751460 6.565472 5.981093 2.119579 18 H 4.172298 6.565263 5.751423 5.980959 3.293633 19 H 3.423291 6.054685 3.785830 4.693494 3.920229 20 H 4.328091 4.737614 3.390577 3.505005 3.394033 21 H 5.052858 3.389994 4.738070 3.505045 2.139197 22 H 2.479958 5.616848 4.638323 4.905605 3.296213 23 H 3.518898 4.638623 5.617298 4.906027 2.122146 11 12 13 14 15 11 C 0.000000 12 C 1.521946 0.000000 13 C 2.546962 1.482258 0.000000 14 C 2.897227 2.487819 1.342592 0.000000 15 C 2.487819 2.897228 2.426052 1.448595 0.000000 16 H 2.192269 3.528286 3.920229 3.439198 2.133932 17 H 1.125468 2.167486 3.293499 3.678533 3.204051 18 H 2.167482 1.125467 2.119589 3.204146 3.678690 19 H 3.528286 2.192269 1.101564 2.133932 3.439198 20 H 3.996817 3.496508 2.139197 1.101001 2.186437 21 H 3.496507 3.996818 3.394034 2.186438 1.101001 22 H 2.168535 1.125800 2.122137 3.214778 3.688370 23 H 1.125799 2.168530 3.296347 3.688524 3.214870 16 17 18 19 20 16 H 0.000000 17 H 2.506399 0.000000 18 H 4.195735 2.254553 0.000000 19 H 5.021704 4.195582 2.506326 0.000000 20 H 4.313189 4.750784 4.125237 2.496740 0.000000 21 H 2.496739 4.125155 4.750974 4.313190 2.463286 22 H 4.197759 2.887180 1.801872 2.507539 4.138256 23 H 2.507468 1.801872 2.887033 4.197910 4.762996 21 22 23 21 H 0.000000 22 H 4.762811 0.000000 23 H 4.138334 2.257051 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1609145 0.6970245 0.5693775 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.6182179237 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.885473133739E-01 A.U. after 11 cycles Convg = 0.5881D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.19D-03 Max=3.17D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.04D-04 Max=7.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.47D-05 Max=2.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.19D-07 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=7.52D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=9.96D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000780773 -0.000002104 -0.000469265 2 6 0.001548376 0.000004763 -0.001128624 3 6 0.001548289 -0.000004314 -0.001128559 4 6 0.000780675 0.000002285 -0.000469202 5 1 0.000173357 -0.000004775 -0.000123752 6 1 0.000173330 0.000004825 -0.000123740 7 8 0.000630380 -0.000014337 -0.000281299 8 8 0.000630194 0.000014442 -0.000281204 9 8 0.000441311 0.000000020 -0.000097495 10 6 -0.001109780 -0.000001028 0.000696390 11 6 -0.000650280 0.000003555 0.000329230 12 6 -0.000649986 -0.000003784 0.000329058 13 6 -0.001110161 0.000000772 0.000696679 14 6 -0.001291702 0.000000920 0.000843822 15 6 -0.001291429 -0.000001187 0.000843605 16 1 -0.000102876 -0.000000847 0.000066158 17 1 -0.000053871 -0.000000552 -0.000016825 18 1 -0.000053814 0.000000496 -0.000016931 19 1 -0.000102944 0.000000830 0.000066209 20 1 -0.000129713 0.000001040 0.000085719 21 1 -0.000129659 -0.000001062 0.000085685 22 1 -0.000015184 0.000002603 0.000047188 23 1 -0.000015289 -0.000002562 0.000047153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548376 RMS 0.000532913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 8.79782 # 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 1.585692 1.136648 -0.367087 2 6 0 0.650528 0.674516 -1.440933 3 6 0 0.650789 -0.674643 -1.440876 4 6 0 1.586129 -1.136322 -0.366990 5 1 0 0.094581 1.380006 -2.058878 6 1 0 0.095122 -1.380400 -2.058767 7 8 0 1.933768 2.223487 0.055836 8 8 0 1.934620 -2.222992 0.056028 9 8 0 2.146163 0.000297 0.250331 10 6 0 -1.811174 1.409197 0.592942 11 6 0 -2.655080 0.760490 -0.438573 12 6 0 -2.654704 -0.761445 -0.438413 13 6 0 -1.810672 -1.409518 0.593398 14 6 0 -1.087982 -0.724177 1.493655 15 6 0 -1.088214 0.724405 1.493401 16 1 0 -1.819612 2.510675 0.583534 17 1 0 -3.710788 1.126626 -0.304188 18 1 0 -3.710259 -1.128068 -0.304168 19 1 0 -1.818748 -2.511002 0.584369 20 1 0 -0.475398 -1.231254 2.255085 21 1 0 -0.475752 1.231948 2.254618 22 1 0 -2.317796 -1.128931 -1.447827 23 1 0 -2.318561 1.127926 -1.448133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497078 0.000000 3 C 2.303875 1.349159 0.000000 4 C 2.272970 2.303875 1.497078 0.000000 5 H 2.268213 1.090251 2.216500 3.379217 0.000000 6 H 3.379217 2.216501 1.090251 2.268212 2.760405 7 O 1.217062 2.507256 3.505045 3.404108 2.926787 8 O 3.404108 3.505044 2.507255 1.217062 4.565102 9 O 1.409477 2.356241 2.356241 1.409477 3.383050 10 C 3.540428 3.276642 3.813144 4.352333 3.265716 11 C 4.258022 3.455309 3.740720 4.646598 3.251126 12 C 4.646375 3.740533 3.455250 4.257968 3.843213 13 C 4.352100 3.813031 3.276752 3.540513 4.294880 14 C 3.751474 3.686539 3.411342 3.283707 4.294943 15 C 3.283464 3.411163 3.686659 3.751729 3.800987 16 H 3.793115 3.683957 4.510806 5.079680 3.453243 17 H 5.296863 4.529644 4.853863 5.760400 4.198092 18 H 5.760208 4.853660 4.529508 5.296767 4.883263 19 H 5.079451 4.510732 3.684080 3.793154 5.078142 20 H 4.090335 4.308158 3.903620 3.336792 5.074824 21 H 3.336461 3.903375 4.308232 4.090585 4.353556 22 H 4.640912 3.473243 3.003152 4.050789 3.533796 23 H 4.051164 3.003519 3.473665 4.641368 2.501961 6 7 8 9 10 6 H 0.000000 7 O 4.565103 0.000000 8 O 2.926785 4.446479 0.000000 9 O 3.383050 2.241766 2.241766 0.000000 10 C 4.295040 3.869902 5.245192 4.214605 0.000000 11 C 3.843442 4.841727 5.496466 4.909625 1.482235 12 C 3.251183 5.496196 4.841744 4.909474 2.546944 13 C 3.266018 5.244857 3.870105 4.214476 2.818715 14 C 3.801324 4.459487 3.667334 3.539832 2.426021 15 C 4.295158 3.666909 4.459901 3.539880 1.342549 16 H 5.078230 3.801158 6.064661 4.705358 1.101551 17 H 4.883510 5.761401 6.574217 5.989991 2.119723 18 H 4.198001 6.574007 5.761359 5.989855 3.293789 19 H 3.453597 6.064331 3.801298 4.705180 3.920215 20 H 4.353971 4.751423 3.409924 3.522548 3.393965 21 H 5.074992 3.409338 4.751873 3.522580 2.139144 22 H 2.501730 5.619209 4.641291 4.907731 3.295982 23 H 3.534181 4.641603 5.619670 4.908165 2.121920 11 12 13 14 15 11 C 0.000000 12 C 1.521935 0.000000 13 C 2.546944 1.482236 0.000000 14 C 2.897161 2.487749 1.342548 0.000000 15 C 2.487749 2.897161 2.426021 1.448582 0.000000 16 H 2.192226 3.528246 3.920215 3.439168 2.133908 17 H 1.125449 2.167519 3.293649 3.679243 3.204840 18 H 2.167515 1.125448 2.119734 3.204940 3.679406 19 H 3.528246 2.192226 1.101551 2.133908 3.439168 20 H 3.996730 3.496431 2.139144 1.100982 2.186392 21 H 3.496430 3.996732 3.393966 2.186393 1.100982 22 H 2.168471 1.125819 2.121910 3.213812 3.687485 23 H 1.125818 2.168466 3.296122 3.687646 3.213908 16 17 18 19 20 16 H 0.000000 17 H 2.506031 0.000000 18 H 4.195595 2.254694 0.000000 19 H 5.021677 4.195436 2.505956 0.000000 20 H 4.313123 4.751550 4.126106 2.496725 0.000000 21 H 2.496724 4.126021 4.751747 4.313124 2.463202 22 H 4.197779 2.887191 1.801919 2.507785 4.137204 23 H 2.507711 1.801918 2.887038 4.197937 4.762017 21 22 23 21 H 0.000000 22 H 4.761825 0.000000 23 H 4.137286 2.256857 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1581754 0.6917915 0.5665430 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0618348148 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.888840713291E-01 A.U. after 11 cycles Convg = 0.5578D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.17D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.99D-04 Max=7.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.42D-05 Max=2.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.49D-06 Max=5.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=8.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=7.57D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.00D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000745844 -0.000002396 -0.000449080 2 6 0.001469622 0.000004669 -0.001062034 3 6 0.001469527 -0.000004244 -0.001061965 4 6 0.000745734 0.000002563 -0.000449010 5 1 0.000164676 -0.000004583 -0.000115991 6 1 0.000164649 0.000004630 -0.000115977 7 8 0.000616030 -0.000012463 -0.000286972 8 8 0.000615840 0.000012564 -0.000286869 9 8 0.000422949 0.000000016 -0.000102253 10 6 -0.001050536 -0.000002105 0.000657978 11 6 -0.000611093 0.000003442 0.000308683 12 6 -0.000610751 -0.000003661 0.000308477 13 6 -0.001050893 0.000001868 0.000658246 14 6 -0.001257568 0.000000390 0.000824511 15 6 -0.001257307 -0.000000640 0.000824304 16 1 -0.000095926 -0.000000721 0.000061237 17 1 -0.000050394 -0.000000693 -0.000015798 18 1 -0.000050330 0.000000634 -0.000015911 19 1 -0.000095990 0.000000705 0.000061285 20 1 -0.000127351 0.000001063 0.000084031 21 1 -0.000127296 -0.000001084 0.000083997 22 1 -0.000014661 0.000002288 0.000044573 23 1 -0.000014773 -0.000002243 0.000044538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469622 RMS 0.000509335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 9.05658 # 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 1.592416 1.136638 -0.371089 2 6 0 0.663612 0.674496 -1.450473 3 6 0 0.663871 -0.674619 -1.450415 4 6 0 1.592852 -1.136311 -0.370991 5 1 0 0.111459 1.379974 -2.071826 6 1 0 0.111997 -1.380363 -2.071713 7 8 0 1.937986 2.223461 0.053873 8 8 0 1.938837 -2.222965 0.054066 9 8 0 2.149109 0.000297 0.249715 10 6 0 -1.820542 1.409193 0.598851 11 6 0 -2.660533 0.760484 -0.435825 12 6 0 -2.660154 -0.761440 -0.435667 13 6 0 -1.820044 -1.409515 0.599309 14 6 0 -1.099367 -0.724171 1.501118 15 6 0 -1.099597 0.724397 1.500862 16 1 0 -1.829722 2.510656 0.590004 17 1 0 -3.716748 1.126676 -0.305761 18 1 0 -3.716214 -1.128126 -0.305753 19 1 0 -1.828866 -2.510985 0.590846 20 1 0 -0.489058 -1.231218 2.264365 21 1 0 -0.489406 1.231909 2.263894 22 1 0 -2.319048 -1.128851 -1.443712 23 1 0 -2.319827 1.127849 -1.444020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497105 0.000000 3 C 2.303864 1.349115 0.000000 4 C 2.272949 2.303864 1.497104 0.000000 5 H 2.268249 1.090253 2.216453 3.379209 0.000000 6 H 3.379209 2.216453 1.090253 2.268248 2.760337 7 O 1.217044 2.507266 3.505014 3.404070 2.926819 8 O 3.404070 3.505013 2.507265 1.217044 4.565073 9 O 1.409459 2.356244 2.356244 1.409459 3.383058 10 C 3.558561 3.303109 3.835893 4.367086 3.296361 11 C 4.270042 3.476614 3.760396 4.657609 3.277836 12 C 4.657384 3.760208 3.476550 4.269985 3.865813 13 C 4.366858 3.835786 3.303222 3.558649 4.318207 14 C 3.770075 3.711637 3.438461 3.304950 4.319659 15 C 3.304705 3.438280 3.711752 3.770325 3.828908 16 H 3.810861 3.708335 4.530707 5.092926 3.483098 17 H 5.309575 4.549987 4.872856 5.772106 4.223543 18 H 5.771913 4.872649 4.549843 5.309473 4.905167 19 H 5.092705 4.530642 3.708467 3.810907 5.098455 20 H 4.109123 4.331330 3.929204 3.359831 5.097205 21 H 3.359494 3.928954 4.331396 4.109365 4.379661 22 H 4.645698 3.485450 3.017313 4.056321 3.549097 23 H 4.056711 3.017694 3.485884 4.646167 2.523659 6 7 8 9 10 6 H 0.000000 7 O 4.565074 0.000000 8 O 2.926818 4.446426 0.000000 9 O 3.383058 2.241737 2.241737 0.000000 10 C 4.318361 3.884144 5.255691 4.226703 0.000000 11 C 3.866042 4.850411 5.504104 4.917368 1.482215 12 C 3.277885 5.503833 4.850423 4.917215 2.546924 13 C 3.296663 5.255360 3.884349 4.226578 2.818708 14 C 3.829244 4.473094 3.683887 3.555764 2.425989 15 C 4.319869 3.683461 4.473504 3.555810 1.342509 16 H 5.098534 3.816484 6.074244 4.716864 1.101537 17 H 4.905417 5.771334 6.582948 5.998797 2.119842 18 H 4.223439 6.582739 5.771286 5.998658 3.293913 19 H 3.483457 6.073919 3.816631 4.716693 3.920195 20 H 4.380079 4.765672 3.429819 3.540533 3.393900 21 H 5.097366 3.429228 4.766115 3.540558 2.139094 22 H 2.523414 5.621663 4.644352 4.909898 3.295791 23 H 3.549492 4.644677 5.622138 4.910346 2.121735 11 12 13 14 15 11 C 0.000000 12 C 1.521924 0.000000 13 C 2.546924 1.482215 0.000000 14 C 2.897100 2.487686 1.342509 0.000000 15 C 2.487685 2.897101 2.425989 1.448568 0.000000 16 H 2.192185 3.528206 3.920195 3.439136 2.133885 17 H 1.125434 2.167544 3.293767 3.679827 3.205493 18 H 2.167540 1.125433 2.119854 3.205597 3.679997 19 H 3.528205 2.192185 1.101537 2.133885 3.439136 20 H 3.996650 3.496359 2.139094 1.100963 2.186350 21 H 3.496358 3.996651 3.393901 2.186351 1.100963 22 H 2.168418 1.125833 2.121724 3.213006 3.686747 23 H 1.125831 2.168413 3.295937 3.686915 3.213108 16 17 18 19 20 16 H 0.000000 17 H 2.505726 0.000000 18 H 4.195470 2.254802 0.000000 19 H 5.021642 4.195304 2.505648 0.000000 20 H 4.313060 4.752177 4.126823 2.496709 0.000000 21 H 2.496708 4.126734 4.752383 4.313061 2.463127 22 H 4.197792 2.887196 1.801951 2.507987 4.136324 23 H 2.507910 1.801950 2.887036 4.197956 4.761201 21 22 23 21 H 0.000000 22 H 4.761000 0.000000 23 H 4.136411 2.256700 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1554733 0.6866002 0.5637055 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.5088380191 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.892055332503E-01 A.U. after 11 cycles Convg = 0.5553D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.94D-04 Max=7.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.48D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-05 Max=2.37D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.11D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=8.44D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=7.62D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000712172 -0.000002647 -0.000429023 2 6 0.001393320 0.000004545 -0.000997881 3 6 0.001393220 -0.000004146 -0.000997807 4 6 0.000712056 0.000002807 -0.000428946 5 1 0.000156181 -0.000004395 -0.000108527 6 1 0.000156152 0.000004440 -0.000108514 7 8 0.000601502 -0.000010806 -0.000290103 8 8 0.000601300 0.000010899 -0.000289992 9 8 0.000406147 0.000000014 -0.000106359 10 6 -0.000995023 -0.000003007 0.000621663 11 6 -0.000574912 0.000003348 0.000289499 12 6 -0.000574528 -0.000003558 0.000289261 13 6 -0.000995355 0.000002786 0.000621909 14 6 -0.001220773 -0.000000143 0.000801658 15 6 -0.001220518 -0.000000092 0.000801457 16 1 -0.000089632 -0.000000631 0.000056791 17 1 -0.000047163 -0.000000810 -0.000014884 18 1 -0.000047092 0.000000747 -0.000015007 19 1 -0.000089693 0.000000616 0.000056837 20 1 -0.000124517 0.000001089 0.000081871 21 1 -0.000124461 -0.000001108 0.000081837 22 1 -0.000014130 0.000002023 0.000042148 23 1 -0.000014253 -0.000001972 0.000042114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393320 RMS 0.000486327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 9.31534 # 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 1.599148 1.136628 -0.375094 2 6 0 0.676609 0.674478 -1.459866 3 6 0 0.676868 -0.674597 -1.459808 4 6 0 1.599583 -1.136300 -0.374996 5 1 0 0.128224 1.379952 -2.084553 6 1 0 0.128759 -1.380336 -2.084438 7 8 0 1.942302 2.223441 0.051800 8 8 0 1.943151 -2.222944 0.051994 9 8 0 2.152080 0.000297 0.249041 10 6 0 -1.829853 1.409186 0.604700 11 6 0 -2.665918 0.760478 -0.433124 12 6 0 -2.665535 -0.761436 -0.432969 13 6 0 -1.829357 -1.409510 0.605160 14 6 0 -1.110935 -0.724165 1.508713 15 6 0 -1.111163 0.724388 1.508455 16 1 0 -1.839639 2.510635 0.596301 17 1 0 -3.722622 1.126711 -0.307319 18 1 0 -3.722083 -1.128170 -0.307326 19 1 0 -1.838789 -2.510966 0.597147 20 1 0 -0.503012 -1.231185 2.273852 21 1 0 -0.503354 1.231873 2.273377 22 1 0 -2.320318 -1.128786 -1.439646 23 1 0 -2.321113 1.127790 -1.439954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497127 0.000000 3 C 2.303854 1.349075 0.000000 4 C 2.272928 2.303853 1.497127 0.000000 5 H 2.268275 1.090254 2.216414 3.379202 0.000000 6 H 3.379203 2.216414 1.090254 2.268274 2.760289 7 O 1.217027 2.507269 3.504983 3.404037 2.926833 8 O 3.404037 3.504982 2.507268 1.217027 4.565047 9 O 1.409442 2.356246 2.356246 1.409442 3.383061 10 C 3.576636 3.329351 3.858496 4.381818 3.326709 11 C 4.282014 3.497725 3.779912 4.668580 3.304269 12 C 4.668353 3.779721 3.497656 4.281952 3.888234 13 C 4.381594 3.858394 3.329467 3.576727 4.341403 14 C 3.788909 3.736840 3.465662 3.326428 4.344465 15 C 3.326182 3.465480 3.736950 3.789154 3.856883 16 H 3.828414 3.732399 4.550395 5.106055 3.512535 17 H 5.322211 4.570133 4.891672 5.783741 4.248730 18 H 5.783546 4.891460 4.569979 5.322102 4.926873 19 H 5.105840 4.550339 3.732538 3.828468 5.118584 20 H 4.128260 4.354734 3.955012 3.383238 5.119784 21 H 3.382895 3.954757 4.354792 4.128494 4.405946 22 H 4.650547 3.497677 3.031471 4.061915 3.564412 23 H 4.062321 3.031869 3.498126 4.651032 2.545259 6 7 8 9 10 6 H 0.000000 7 O 4.565047 0.000000 8 O 2.926832 4.446385 0.000000 9 O 3.383061 2.241713 2.241713 0.000000 10 C 4.341550 3.898443 5.266251 4.238779 0.000000 11 C 3.888463 4.859126 5.511775 4.925072 1.482196 12 C 3.304310 5.511502 4.859134 4.924915 2.546904 13 C 3.327012 5.265924 3.898651 4.238657 2.818696 14 C 3.857219 4.487007 3.700785 3.571958 2.425957 15 C 4.344669 3.700358 4.487413 3.572001 1.342473 16 H 5.118653 3.831715 6.083793 4.728235 1.101525 17 H 4.927126 5.781276 6.591682 6.007534 2.119940 18 H 4.248611 6.591474 5.781221 6.007393 3.294010 19 H 3.512900 6.083474 3.831869 4.728071 3.920169 20 H 4.406367 4.780326 3.450210 3.558921 3.393838 21 H 5.119937 3.449614 4.780762 3.558938 2.139047 22 H 2.544998 5.624212 4.647509 4.912111 3.295634 23 H 3.564818 4.647848 5.624702 4.912576 2.121587 11 12 13 14 15 11 C 0.000000 12 C 1.521914 0.000000 13 C 2.546904 1.482197 0.000000 14 C 2.897045 2.487629 1.342473 0.000000 15 C 2.487628 2.897045 2.425957 1.448553 0.000000 16 H 2.192146 3.528165 3.920169 3.439104 2.133865 17 H 1.125423 2.167561 3.293857 3.680302 3.206028 18 H 2.167556 1.125422 2.119952 3.206136 3.680480 19 H 3.528165 2.192146 1.101525 2.133865 3.439104 20 H 3.996574 3.496291 2.139047 1.100945 2.186309 21 H 3.496290 3.996576 3.393838 2.186310 1.100945 22 H 2.168373 1.125841 2.121575 3.212342 3.686137 23 H 1.125840 2.168368 3.295787 3.686313 3.212449 16 17 18 19 20 16 H 0.000000 17 H 2.505474 0.000000 18 H 4.195359 2.254881 0.000000 19 H 5.021601 4.195185 2.505393 0.000000 20 H 4.313000 4.752685 4.127410 2.496693 0.000000 21 H 2.496692 4.127316 4.752899 4.313001 2.463059 22 H 4.197799 2.887193 1.801969 2.508150 4.135596 23 H 2.508069 1.801969 2.887026 4.197971 4.760526 21 22 23 21 H 0.000000 22 H 4.760316 0.000000 23 H 4.135687 2.256576 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1528133 0.6814489 0.5608630 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9592153603 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.895120759768E-01 A.U. after 11 cycles Convg = 0.5631D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.13D-03 Max=3.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.89D-04 Max=7.77D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.36D-04 Max=1.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.31D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.41D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.07D-07 Max=1.01D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=8.43D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=7.66D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000679665 -0.000002851 -0.000409131 2 6 0.001319424 0.000004404 -0.000936120 3 6 0.001319315 -0.000004028 -0.000936039 4 6 0.000679546 0.000003001 -0.000409054 5 1 0.000147888 -0.000004213 -0.000101363 6 1 0.000147859 0.000004255 -0.000101351 7 8 0.000586732 -0.000009358 -0.000290907 8 8 0.000586517 0.000009448 -0.000290785 9 8 0.000390776 0.000000011 -0.000109829 10 6 -0.000942796 -0.000003765 0.000587156 11 6 -0.000541567 0.000003272 0.000271634 12 6 -0.000541140 -0.000003474 0.000271364 13 6 -0.000943101 0.000003559 0.000587379 14 6 -0.001181691 -0.000000663 0.000775794 15 6 -0.001181435 0.000000441 0.000775593 16 1 -0.000083901 -0.000000569 0.000052751 17 1 -0.000044167 -0.000000905 -0.000014043 18 1 -0.000044088 0.000000840 -0.000014175 19 1 -0.000083959 0.000000554 0.000052795 20 1 -0.000121271 0.000001113 0.000079310 21 1 -0.000121213 -0.000001130 0.000079277 22 1 -0.000013630 0.000001802 0.000039890 23 1 -0.000013762 -0.000001745 0.000039855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319424 RMS 0.000463851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 9.57414 # 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 1.605893 1.136620 -0.379101 2 6 0 0.689524 0.674461 -1.469113 3 6 0 0.689781 -0.674577 -1.469054 4 6 0 1.606326 -1.136290 -0.379002 5 1 0 0.144874 1.379940 -2.097056 6 1 0 0.145406 -1.380318 -2.096940 7 8 0 1.946719 2.223426 0.049623 8 8 0 1.947566 -2.222928 0.049818 9 8 0 2.155085 0.000297 0.248307 10 6 0 -1.839120 1.409177 0.610494 11 6 0 -2.671250 0.760472 -0.430465 12 6 0 -2.670862 -0.761432 -0.430313 13 6 0 -1.838627 -1.409503 0.610957 14 6 0 -1.122673 -0.724158 1.516418 15 6 0 -1.122898 0.724380 1.516158 16 1 0 -1.849395 2.510612 0.602444 17 1 0 -3.728428 1.126733 -0.308866 18 1 0 -3.727883 -1.128202 -0.308890 19 1 0 -1.848552 -2.510944 0.603296 20 1 0 -0.517230 -1.231156 2.283511 21 1 0 -0.517566 1.231842 2.283031 22 1 0 -2.321612 -1.128735 -1.435619 23 1 0 -2.322425 1.127745 -1.435928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497147 0.000000 3 C 2.303843 1.349038 0.000000 4 C 2.272909 2.303842 1.497147 0.000000 5 H 2.268293 1.090255 2.216382 3.379196 0.000000 6 H 3.379196 2.216382 1.090255 2.268292 2.760258 7 O 1.217010 2.507268 3.504953 3.404008 2.926832 8 O 3.404008 3.504952 2.507267 1.217010 4.565022 9 O 1.409426 2.356247 2.356247 1.409426 3.383059 10 C 3.594677 3.355386 3.880965 4.396544 3.356772 11 C 4.293958 3.518663 3.799284 4.679531 3.330438 12 C 4.679300 3.799090 3.518586 4.293890 3.910483 13 C 4.396325 3.880870 3.355505 3.594770 4.364471 14 C 3.807960 3.762126 3.492921 3.348120 4.369336 15 C 3.347872 3.492737 3.762231 3.808200 3.884884 16 H 3.845816 3.756182 4.569896 5.119095 3.541586 17 H 5.334792 4.590100 4.910329 5.795325 4.273664 18 H 5.795127 4.910111 4.589936 5.334676 4.948389 19 H 5.118888 4.569849 3.756330 3.845877 5.138543 20 H 4.147711 4.378335 3.981005 3.406973 5.142525 21 H 3.406624 3.980744 4.378385 4.147936 4.432372 22 H 4.655465 3.509925 3.045631 4.067579 3.579734 23 H 4.068003 3.046047 3.510391 4.655968 2.566760 6 7 8 9 10 6 H 0.000000 7 O 4.565022 0.000000 8 O 2.926831 4.446354 0.000000 9 O 3.383059 2.241694 2.241694 0.000000 10 C 4.364610 3.912819 5.276887 4.250858 0.000000 11 C 3.910712 4.867890 5.519493 4.932758 1.482179 12 C 3.330470 5.519218 4.867892 4.932598 2.546883 13 C 3.357074 5.276562 3.913029 4.250740 2.818680 14 C 3.885219 4.501212 3.718009 3.588403 2.425925 15 C 4.369534 3.717582 4.501614 3.588442 1.342441 16 H 5.138603 3.846891 6.093333 4.739509 1.101512 17 H 4.948647 5.791247 6.600439 6.016230 2.120019 18 H 4.273529 6.600230 5.791184 6.016085 3.294082 19 H 3.541956 6.093020 3.847051 4.739352 3.920139 20 H 4.432796 4.795355 3.471054 3.577680 3.393778 21 H 5.142669 3.470453 4.795784 3.577689 2.139003 22 H 2.566479 5.626862 4.650770 4.914380 3.295508 23 H 3.580154 4.651126 5.627368 4.914863 2.121470 11 12 13 14 15 11 C 0.000000 12 C 1.521904 0.000000 13 C 2.546883 1.482179 0.000000 14 C 2.896994 2.487577 1.342441 0.000000 15 C 2.487577 2.896994 2.425925 1.448538 0.000000 16 H 2.192108 3.528124 3.920139 3.439071 2.133845 17 H 1.125415 2.167571 3.293922 3.680682 3.206460 18 H 2.167566 1.125414 2.120032 3.206574 3.680869 19 H 3.528124 2.192107 1.101512 2.133845 3.439071 20 H 3.996505 3.496228 2.139003 1.100926 2.186271 21 H 3.496227 3.996506 3.393779 2.186272 1.100926 22 H 2.168337 1.125846 2.121457 3.211801 3.685639 23 H 1.125844 2.168331 3.295668 3.685824 3.211913 16 17 18 19 20 16 H 0.000000 17 H 2.505268 0.000000 18 H 4.195260 2.254935 0.000000 19 H 5.021556 4.195077 2.505183 0.000000 20 H 4.312942 4.753089 4.127884 2.496677 0.000000 21 H 2.496676 4.127786 4.753314 4.312943 2.462998 22 H 4.197801 2.887185 1.801976 2.508279 4.134999 23 H 2.508195 1.801975 2.887009 4.197982 4.759976 21 22 23 21 H 0.000000 22 H 4.759754 0.000000 23 H 4.135095 2.256480 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501996 0.6763350 0.5580134 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.4128135935 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.898041131860E-01 A.U. after 11 cycles Convg = 0.5476D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.12D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.84D-04 Max=7.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.35D-04 Max=1.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.24D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.10D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.02D-07 Max=9.99D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=8.41D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=7.70D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000648267 -0.000003019 -0.000389444 2 6 0.001247904 0.000004248 -0.000876718 3 6 0.001247794 -0.000003893 -0.000876637 4 6 0.000648142 0.000003160 -0.000389363 5 1 0.000139813 -0.000004038 -0.000094497 6 1 0.000139783 0.000004077 -0.000094485 7 8 0.000571657 -0.000008098 -0.000289604 8 8 0.000571431 0.000008186 -0.000289471 9 8 0.000376677 0.000000008 -0.000112682 10 6 -0.000893470 -0.000004400 0.000554226 11 6 -0.000510886 0.000003208 0.000255026 12 6 -0.000510412 -0.000003404 0.000254721 13 6 -0.000893758 0.000004207 0.000554434 14 6 -0.001140674 -0.000001156 0.000747412 15 6 -0.001140420 0.000000948 0.000747214 16 1 -0.000078654 -0.000000527 0.000049057 17 1 -0.000041393 -0.000000983 -0.000013237 18 1 -0.000041306 0.000000915 -0.000013380 19 1 -0.000078710 0.000000513 0.000049099 20 1 -0.000117665 0.000001135 0.000076416 21 1 -0.000117607 -0.000001151 0.000076384 22 1 -0.000013186 0.000001614 0.000037781 23 1 -0.000013328 -0.000001551 0.000037745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247904 RMS 0.000441884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 9.83294 # 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 1.612654 1.136611 -0.383105 2 6 0 0.702354 0.674447 -1.478212 3 6 0 0.702610 -0.674559 -1.478152 4 6 0 1.613086 -1.136280 -0.383005 5 1 0 0.161401 1.379934 -2.109332 6 1 0 0.161930 -1.380308 -2.109213 7 8 0 1.951238 2.223415 0.047352 8 8 0 1.952084 -2.222917 0.047548 9 8 0 2.158133 0.000297 0.247513 10 6 0 -1.848357 1.409166 0.616237 11 6 0 -2.676543 0.760466 -0.427843 12 6 0 -2.676149 -0.761428 -0.427693 13 6 0 -1.847866 -1.409494 0.616703 14 6 0 -1.134562 -0.724152 1.524211 15 6 0 -1.134785 0.724371 1.523949 16 1 0 -1.859017 2.510587 0.608450 17 1 0 -3.734179 1.126744 -0.310400 18 1 0 -3.733627 -1.128223 -0.310442 19 1 0 -1.858181 -2.510922 0.609308 20 1 0 -0.531681 -1.231130 2.293305 21 1 0 -0.532010 1.231813 2.292820 22 1 0 -2.322937 -1.128696 -1.431628 23 1 0 -2.323770 1.127713 -1.431937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497164 0.000000 3 C 2.303832 1.349005 0.000000 4 C 2.272891 2.303832 1.497164 0.000000 5 H 2.268303 1.090255 2.216356 3.379190 0.000000 6 H 3.379191 2.216356 1.090254 2.268303 2.760242 7 O 1.216994 2.507262 3.504923 3.403983 2.926818 8 O 3.403983 3.504922 2.507261 1.216994 4.564998 9 O 1.409410 2.356246 2.356246 1.409410 3.383054 10 C 3.612695 3.381221 3.903307 4.411277 3.386548 11 C 4.305891 3.539437 3.818523 4.690477 3.356347 12 C 4.690243 3.818325 3.539354 4.305816 3.932560 13 C 4.411062 3.903217 3.381342 3.612790 4.387406 14 C 3.827204 3.787464 3.520205 3.369999 4.394238 15 C 3.369750 3.520020 3.787563 3.827439 3.912874 16 H 3.863094 3.779708 4.589226 5.132068 3.570267 17 H 5.347337 4.609901 4.928837 5.806875 4.298349 18 H 5.806675 4.928613 4.609724 5.347211 4.969717 19 H 5.131868 4.589188 3.779863 3.863162 5.158340 20 H 4.167438 4.402090 4.007135 3.430985 5.165387 21 H 3.430630 4.006868 4.402132 4.167654 4.458889 22 H 4.660461 3.522198 3.059794 4.073321 3.595058 23 H 4.073766 3.060232 3.522683 4.660983 2.588156 6 7 8 9 10 6 H 0.000000 7 O 4.564999 0.000000 8 O 2.926817 4.446332 0.000000 9 O 3.383054 2.241678 2.241678 0.000000 10 C 4.387538 3.927284 5.287606 4.262960 0.000000 11 C 3.932791 4.876719 5.527273 4.940450 1.482162 12 C 3.356369 5.526995 4.876715 4.940285 2.546862 13 C 3.386849 5.287285 3.927495 4.262844 2.818660 14 C 3.913208 4.515687 3.735534 3.605083 2.425894 15 C 4.394429 3.735105 4.516085 3.605118 1.342411 16 H 5.158389 3.862039 6.102881 4.750718 1.101500 17 H 4.969980 5.801263 6.609232 6.024906 2.120082 18 H 4.298195 6.609023 5.801191 6.024757 3.294134 19 H 3.570643 6.102574 3.862206 4.750567 3.920106 20 H 4.459317 4.810725 3.492299 3.596772 3.393722 21 H 5.165522 3.491693 4.811146 3.596773 2.138960 22 H 2.587855 5.629618 4.654147 4.916719 3.295409 23 H 3.595494 4.654520 5.630144 4.917222 2.121380 11 12 13 14 15 11 C 0.000000 12 C 1.521894 0.000000 13 C 2.546862 1.482163 0.000000 14 C 2.896948 2.487531 1.342411 0.000000 15 C 2.487530 2.896948 2.425894 1.448523 0.000000 16 H 2.192070 3.528084 3.920106 3.439039 2.133827 17 H 1.125410 2.167574 3.293965 3.680981 3.206804 18 H 2.167569 1.125409 2.120095 3.206924 3.681178 19 H 3.528084 2.192070 1.101500 2.133827 3.439039 20 H 3.996439 3.496169 2.138961 1.100908 2.186236 21 H 3.496168 3.996441 3.393723 2.186236 1.100908 22 H 2.168307 1.125846 2.121367 3.211366 3.685240 23 H 1.125844 2.168301 3.295578 3.685435 3.211484 16 17 18 19 20 16 H 0.000000 17 H 2.505103 0.000000 18 H 4.195171 2.254967 0.000000 19 H 5.021509 4.194979 2.505014 0.000000 20 H 4.312888 4.753404 4.128262 2.496661 0.000000 21 H 2.496660 4.128158 4.753640 4.312889 2.462943 22 H 4.197799 2.887172 1.801972 2.508379 4.134515 23 H 2.508290 1.801971 2.886987 4.197990 4.759533 21 22 23 21 H 0.000000 22 H 4.759300 0.000000 23 H 4.134617 2.256409 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1476369 0.6712577 0.5551554 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8696719279 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.900819318236E-01 A.U. after 11 cycles Convg = 0.5264D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=3.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.35D-04 Max=1.43D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.16D-05 Max=2.11D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.33D-06 Max=5.11D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.98D-07 Max=9.91D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=8.39D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000617936 -0.000003146 -0.000370003 2 6 0.001178789 0.000004079 -0.000819706 3 6 0.001178679 -0.000003746 -0.000819625 4 6 0.000617805 0.000003278 -0.000369924 5 1 0.000131969 -0.000003866 -0.000087936 6 1 0.000131939 0.000003903 -0.000087923 7 8 0.000556255 -0.000007012 -0.000286403 8 8 0.000556014 0.000007095 -0.000286260 9 8 0.000363727 0.000000010 -0.000114918 10 6 -0.000846758 -0.000004922 0.000522723 11 6 -0.000482713 0.000003149 0.000239625 12 6 -0.000482191 -0.000003339 0.000239286 13 6 -0.000847026 0.000004742 0.000522913 14 6 -0.001098081 -0.000001613 0.000716995 15 6 -0.001097824 0.000001418 0.000716796 16 1 -0.000073829 -0.000000499 0.000045661 17 1 -0.000038837 -0.000001043 -0.000012443 18 1 -0.000038740 0.000000971 -0.000012596 19 1 -0.000073884 0.000000486 0.000045701 20 1 -0.000113755 0.000001153 0.000073257 21 1 -0.000113695 -0.000001167 0.000073225 22 1 -0.000012814 0.000001458 0.000035798 23 1 -0.000012967 -0.000001389 0.000035760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178789 RMS 0.000420429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 10.09174 # 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 1.619436 1.136603 -0.387105 2 6 0 0.715101 0.674433 -1.487161 3 6 0 0.715356 -0.674542 -1.487100 4 6 0 1.619867 -1.136270 -0.387004 5 1 0 0.177801 1.379935 -2.121377 6 1 0 0.178327 -1.380304 -2.121256 7 8 0 1.955863 2.223408 0.044993 8 8 0 1.956707 -2.222909 0.045190 9 8 0 2.161233 0.000297 0.246659 10 6 0 -1.857574 1.409154 0.621931 11 6 0 -2.681812 0.760461 -0.425250 12 6 0 -2.681413 -0.761424 -0.425105 13 6 0 -1.857086 -1.409484 0.622399 14 6 0 -1.146589 -0.724145 1.532069 15 6 0 -1.146809 0.724362 1.531804 16 1 0 -1.868531 2.510562 0.614334 17 1 0 -3.739892 1.126745 -0.311918 18 1 0 -3.739331 -1.128235 -0.311981 19 1 0 -1.867702 -2.510898 0.615197 20 1 0 -0.546335 -1.231107 2.303201 21 1 0 -0.546657 1.231788 2.302710 22 1 0 -2.324304 -1.128667 -1.427665 23 1 0 -2.325160 1.127693 -1.427975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497179 0.000000 3 C 2.303822 1.348975 0.000000 4 C 2.272873 2.303822 1.497179 0.000000 5 H 2.268308 1.090254 2.216337 3.379185 0.000000 6 H 3.379186 2.216337 1.090254 2.268307 2.760239 7 O 1.216979 2.507252 3.504894 3.403962 2.926792 8 O 3.403962 3.504894 2.507251 1.216979 4.564976 9 O 1.409394 2.356245 2.356245 1.409394 3.383046 10 C 3.630708 3.406867 3.925528 4.426029 3.416042 11 C 4.317833 3.560067 3.837644 4.701436 3.382009 12 C 4.701197 3.837442 3.559975 4.317751 3.954474 13 C 4.425819 3.925443 3.406991 3.630805 4.410208 14 C 3.846623 3.812828 3.547489 3.392045 4.419143 15 C 3.391794 3.547302 3.812922 3.846853 3.940825 16 H 3.880279 3.803000 4.608404 5.144996 3.598598 17 H 5.359865 4.629552 4.947214 5.818410 4.322797 18 H 5.818206 4.946982 4.629361 5.359729 4.990868 19 H 5.144804 4.608375 3.803163 3.880354 5.177983 20 H 4.187406 4.425963 4.033362 3.455233 5.188333 21 H 3.454870 4.033088 4.425995 4.187612 4.485458 22 H 4.665544 3.534501 3.073971 4.079157 3.610381 23 H 4.079624 3.074433 3.535009 4.666090 2.609454 6 7 8 9 10 6 H 0.000000 7 O 4.564977 0.000000 8 O 2.926791 4.446318 0.000000 9 O 3.383046 2.241667 2.241666 0.000000 10 C 4.410334 3.941849 5.298419 4.275104 0.000000 11 C 3.954707 4.885630 5.535130 4.948171 1.482147 12 C 3.382019 5.534848 4.885619 4.948000 2.546842 13 C 3.416343 5.298103 3.942061 4.274992 2.818638 14 C 3.941158 4.530417 3.753338 3.621986 2.425863 15 C 4.419327 3.752908 4.530810 3.622017 1.342384 16 H 5.178023 3.877190 6.112456 4.761892 1.101489 17 H 4.991136 5.811342 6.618077 6.033587 2.120130 18 H 4.322622 6.617868 5.811259 6.033434 3.294168 19 H 3.598980 6.112156 3.877363 4.761748 3.920071 20 H 4.485890 4.826404 3.513901 3.616164 3.393669 21 H 5.188459 3.513290 4.826817 3.616156 2.138920 22 H 2.609129 5.632492 4.657652 4.919143 3.295333 23 H 3.610836 4.658046 5.633040 4.919669 2.121314 11 12 13 14 15 11 C 0.000000 12 C 1.521885 0.000000 13 C 2.546842 1.482147 0.000000 14 C 2.896905 2.487489 1.342384 0.000000 15 C 2.487489 2.896906 2.425863 1.448508 0.000000 16 H 2.192035 3.528045 3.920071 3.439007 2.133810 17 H 1.125407 2.167572 3.293989 3.681209 3.207071 18 H 2.167567 1.125406 2.120145 3.207198 3.681417 19 H 3.528044 2.192034 1.101489 2.133810 3.439007 20 H 3.996379 3.496113 2.138920 1.100890 2.186202 21 H 3.496113 3.996380 3.393669 2.186203 1.100890 22 H 2.168283 1.125843 2.121300 3.211024 3.684925 23 H 1.125841 2.168277 3.295511 3.685131 3.211149 16 17 18 19 20 16 H 0.000000 17 H 2.504972 0.000000 18 H 4.195091 2.254980 0.000000 19 H 5.021460 4.194888 2.504878 0.000000 20 H 4.312836 4.753642 4.128556 2.496644 0.000000 21 H 2.496643 4.128446 4.753892 4.312837 2.462895 22 H 4.197795 2.887155 1.801958 2.508453 4.134129 23 H 2.508359 1.801957 2.886959 4.197996 4.759183 21 22 23 21 H 0.000000 22 H 4.758937 0.000000 23 H 4.134238 2.256360 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1451294 0.6662152 0.5522876 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3297097994 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.903458773836E-01 A.U. after 11 cycles Convg = 0.5197D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.17D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.75D-04 Max=7.86D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.41D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.08D-05 Max=2.01D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.28D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.94D-07 Max=9.83D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.06D-07 Max=8.37D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.73D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.28D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000588646 -0.000003237 -0.000350870 2 6 0.001112121 0.000003904 -0.000765099 3 6 0.001112005 -0.000003588 -0.000765017 4 6 0.000588507 0.000003358 -0.000350783 5 1 0.000124375 -0.000003701 -0.000081680 6 1 0.000124345 0.000003735 -0.000081667 7 8 0.000540505 -0.000006081 -0.000281517 8 8 0.000540248 0.000006163 -0.000281367 9 8 0.000351778 0.000000010 -0.000116556 10 6 -0.000802413 -0.000005342 0.000492513 11 6 -0.000456891 0.000003091 0.000225370 12 6 -0.000456316 -0.000003277 0.000224995 13 6 -0.000802671 0.000005175 0.000492692 14 6 -0.001054246 -0.000002022 0.000684986 15 6 -0.001053986 0.000001837 0.000684786 16 1 -0.000069374 -0.000000481 0.000042524 17 1 -0.000036487 -0.000001086 -0.000011639 18 1 -0.000036381 0.000001010 -0.000011805 19 1 -0.000069427 0.000000468 0.000042564 20 1 -0.000109592 0.000001167 0.000069893 21 1 -0.000109528 -0.000001179 0.000069860 22 1 -0.000012527 0.000001325 0.000033927 23 1 -0.000012692 -0.000001249 0.000033889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112121 RMS 0.000399495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 10.35054 # 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 1.626245 1.136596 -0.391099 2 6 0 0.727768 0.674422 -1.495960 3 6 0 0.728021 -0.674526 -1.495899 4 6 0 1.626674 -1.136261 -0.390997 5 1 0 0.194074 1.379942 -2.133191 6 1 0 0.194596 -1.380306 -2.133068 7 8 0 1.960596 2.223405 0.042556 8 8 0 1.961436 -2.222906 0.042754 9 8 0 2.164396 0.000297 0.245745 10 6 0 -1.866783 1.409141 0.627578 11 6 0 -2.687075 0.760455 -0.422681 12 6 0 -2.686669 -0.761420 -0.422541 13 6 0 -1.866298 -1.409473 0.628048 14 6 0 -1.158738 -0.724139 1.539971 15 6 0 -1.158955 0.724354 1.539704 16 1 0 -1.877960 2.510536 0.620109 17 1 0 -3.745583 1.126736 -0.313412 18 1 0 -3.745012 -1.128239 -0.313499 19 1 0 -1.877138 -2.510875 0.620977 20 1 0 -0.561166 -1.231086 2.313167 21 1 0 -0.561479 1.231766 2.312670 22 1 0 -2.325727 -1.128648 -1.423726 23 1 0 -2.326610 1.127683 -1.424036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497192 0.000000 3 C 2.303812 1.348948 0.000000 4 C 2.272857 2.303812 1.497192 0.000000 5 H 2.268307 1.090253 2.216322 3.379181 0.000000 6 H 3.379181 2.216322 1.090253 2.268306 2.760248 7 O 1.216964 2.507239 3.504867 3.403943 2.926757 8 O 3.403943 3.504866 2.507238 1.216964 4.564956 9 O 1.409379 2.356243 2.356243 1.409379 3.383035 10 C 3.648729 3.432334 3.947636 4.440811 3.445262 11 C 4.329805 3.580570 3.856663 4.712427 3.407437 12 C 4.712184 3.856455 3.580469 4.329714 3.976234 13 C 4.440606 3.947557 3.432461 3.648829 4.432879 14 C 3.866199 3.838197 3.574749 3.414235 4.444027 15 C 3.413983 3.574559 3.838285 3.866423 3.968708 16 H 3.897397 3.826079 4.627445 5.157899 3.626600 17 H 5.372399 4.649073 4.965477 5.829951 4.347023 18 H 5.829743 4.965235 4.648866 5.372251 5.011851 19 H 5.157716 4.627426 3.826251 3.897480 5.197482 20 H 4.207581 4.449917 4.059648 3.479675 5.211330 21 H 3.479305 4.059367 4.449939 4.207777 4.512040 22 H 4.670731 3.546845 3.088173 4.085102 3.625708 23 H 4.085596 3.088663 3.547378 4.671302 2.630662 6 7 8 9 10 6 H 0.000000 7 O 4.564956 0.000000 8 O 2.926756 4.446311 0.000000 9 O 3.383035 2.241658 2.241658 0.000000 10 C 4.432997 3.956527 5.309335 4.287311 0.000000 11 C 3.976469 4.894641 5.543080 4.955946 1.482133 12 C 3.407435 5.542794 4.894622 4.955769 2.546821 13 C 3.445562 5.309023 3.956740 4.287202 2.818614 14 C 3.969041 4.545384 3.771399 3.639100 2.425834 15 C 4.444204 3.770969 4.545772 3.639127 1.342359 16 H 5.197511 3.892367 6.122073 4.773059 1.101478 17 H 5.012127 5.821501 6.626992 6.042299 2.120166 18 H 4.346825 6.626783 5.821406 6.042139 3.294187 19 H 3.626987 6.121779 3.892547 4.772921 3.920035 20 H 4.512477 4.842362 3.535817 3.635825 3.393618 21 H 5.211445 3.535199 4.842765 3.635807 2.138882 22 H 2.630309 5.635495 4.661302 4.921672 3.295277 23 H 3.626184 4.661720 5.636067 4.922225 2.121268 11 12 13 14 15 11 C 0.000000 12 C 1.521875 0.000000 13 C 2.546821 1.482133 0.000000 14 C 2.896867 2.487452 1.342359 0.000000 15 C 2.487451 2.896867 2.425834 1.448493 0.000000 16 H 2.192000 3.528006 3.920035 3.438975 2.133793 17 H 1.125407 2.167566 3.293997 3.681377 3.207273 18 H 2.167560 1.125405 2.120182 3.207407 3.681597 19 H 3.528005 2.192000 1.101478 2.133793 3.438975 20 H 3.996322 3.496061 2.138882 1.100872 2.186171 21 H 3.496061 3.996324 3.393619 2.186171 1.100873 22 H 2.168265 1.125836 2.121253 3.210762 3.684684 23 H 1.125834 2.168259 3.295466 3.684902 3.210895 16 17 18 19 20 16 H 0.000000 17 H 2.504871 0.000000 18 H 4.195020 2.254975 0.000000 19 H 5.021411 4.194805 2.504772 0.000000 20 H 4.312787 4.753815 4.128780 2.496627 0.000000 21 H 2.496626 4.128663 4.754079 4.312788 2.462852 22 H 4.197787 2.887135 1.801937 2.508505 4.133829 23 H 2.508405 1.801936 2.886926 4.198000 4.758915 21 22 23 21 H 0.000000 22 H 4.758653 0.000000 23 H 4.133944 2.256331 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1426805 0.6612056 0.5494084 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.7928315084 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.905963044818E-01 A.U. after 11 cycles Convg = 0.5437D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.65D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=3.07D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.71D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.39D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.99D-05 Max=1.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.22D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.89D-07 Max=9.76D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.06D-07 Max=8.34D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.28D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000560370 -0.000003287 -0.000332094 2 6 0.001047942 0.000003725 -0.000712916 3 6 0.001047834 -0.000003427 -0.000712842 4 6 0.000560234 0.000003401 -0.000332012 5 1 0.000117043 -0.000003542 -0.000075730 6 1 0.000117013 0.000003574 -0.000075718 7 8 0.000524415 -0.000005293 -0.000275150 8 8 0.000524140 0.000005374 -0.000274990 9 8 0.000340694 0.000000008 -0.000117599 10 6 -0.000760242 -0.000005673 0.000463513 11 6 -0.000433270 0.000003033 0.000212207 12 6 -0.000432637 -0.000003215 0.000211791 13 6 -0.000760488 0.000005516 0.000463681 14 6 -0.001009505 -0.000002378 0.000651811 15 6 -0.001009232 0.000002204 0.000651601 16 1 -0.000065241 -0.000000468 0.000039613 17 1 -0.000034337 -0.000001116 -0.000010815 18 1 -0.000034219 0.000001035 -0.000010993 19 1 -0.000065296 0.000000457 0.000039653 20 1 -0.000105222 0.000001175 0.000066377 21 1 -0.000105153 -0.000001185 0.000066343 22 1 -0.000012332 0.000001213 0.000032156 23 1 -0.000012509 -0.000001130 0.000032115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047942 RMS 0.000379102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 10.60932 # 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 1.633083 1.136589 -0.395084 2 6 0 0.740355 0.674411 -1.504609 3 6 0 0.740607 -0.674512 -1.504547 4 6 0 1.633510 -1.136253 -0.394981 5 1 0 0.210216 1.379953 -2.144774 6 1 0 0.210735 -1.380312 -2.144648 7 8 0 1.965437 2.223405 0.040047 8 8 0 1.966275 -2.222905 0.040247 9 8 0 2.167629 0.000297 0.244769 10 6 0 -1.875993 1.409127 0.633178 11 6 0 -2.692349 0.760450 -0.420130 12 6 0 -2.691935 -0.761416 -0.419995 13 6 0 -1.875511 -1.409461 0.633651 14 6 0 -1.170996 -0.724132 1.547898 15 6 0 -1.171209 0.724345 1.547629 16 1 0 -1.887323 2.510511 0.625783 17 1 0 -3.751269 1.126720 -0.314873 18 1 0 -3.750686 -1.128237 -0.314987 19 1 0 -1.886509 -2.510851 0.626658 20 1 0 -0.576144 -1.231069 2.323172 21 1 0 -0.576448 1.231746 2.322668 22 1 0 -2.327223 -1.128636 -1.419806 23 1 0 -2.328136 1.127682 -1.420115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497203 0.000000 3 C 2.303803 1.348923 0.000000 4 C 2.272842 2.303802 1.497203 0.000000 5 H 2.268301 1.090251 2.216311 3.379177 0.000000 6 H 3.379177 2.216311 1.090251 2.268301 2.760266 7 O 1.216950 2.507224 3.504840 3.403928 2.926714 8 O 3.403928 3.504839 2.507223 1.216950 4.564936 9 O 1.409365 2.356240 2.356240 1.409365 3.383021 10 C 3.666772 3.457632 3.969637 4.455635 3.474210 11 C 4.341828 3.600966 3.875599 4.723470 3.432647 12 C 4.723221 3.875384 3.600854 4.341728 3.997850 13 C 4.455435 3.969564 3.457761 3.666873 4.455416 14 C 3.885913 3.863546 3.601958 3.436550 4.468864 15 C 3.436296 3.601767 3.863627 3.886130 3.996497 16 H 3.914472 3.848964 4.646364 5.170794 3.654287 17 H 5.384958 4.668484 4.983644 5.841516 4.371044 18 H 5.841303 4.983392 4.668258 5.384797 5.032682 19 H 5.170619 4.646355 3.849145 3.914563 5.216843 20 H 4.227931 4.473916 4.085953 3.504271 5.234342 21 H 3.503892 4.085663 4.473928 4.228114 4.538595 22 H 4.676037 3.559243 3.102417 4.091178 3.641043 23 H 4.091702 3.102939 3.559806 4.676638 2.651792 6 7 8 9 10 6 H 0.000000 7 O 4.564937 0.000000 8 O 2.926713 4.446310 0.000000 9 O 3.383021 2.241651 2.241651 0.000000 10 C 4.455527 3.971327 5.320361 4.299599 0.000000 11 C 3.998090 4.903771 5.551137 4.963800 1.482119 12 C 3.432630 5.550847 4.903742 4.963616 2.546800 13 C 3.474510 5.320053 3.971541 4.299493 2.818588 14 C 3.996830 4.560570 3.789696 3.656414 2.425805 15 C 4.469033 3.789264 4.560952 3.656437 1.342336 16 H 5.216861 3.907592 6.131745 4.784244 1.101467 17 H 5.032967 5.831759 6.635993 6.051065 2.120192 18 H 4.370819 6.635783 5.831649 6.050899 3.294193 19 H 3.654680 6.131458 3.907779 4.784114 3.919998 20 H 4.539038 4.858567 3.558002 3.655723 3.393570 21 H 5.234446 3.557376 4.858960 3.655693 2.138845 22 H 2.651409 5.638642 4.665116 4.924328 3.295238 23 H 3.641545 4.665560 5.639242 4.924911 2.121240 11 12 13 14 15 11 C 0.000000 12 C 1.521866 0.000000 13 C 2.546800 1.482119 0.000000 14 C 2.896832 2.487418 1.342336 0.000000 15 C 2.487417 2.896832 2.425805 1.448478 0.000000 16 H 2.191966 3.527968 3.919998 3.438944 2.133778 17 H 1.125408 2.167556 3.293991 3.681492 3.207418 18 H 2.167550 1.125406 2.120208 3.207561 3.681726 19 H 3.527967 2.191966 1.101467 2.133778 3.438945 20 H 3.996270 3.496013 2.138845 1.100855 2.186141 21 H 3.496012 3.996271 3.393571 2.186142 1.100855 22 H 2.168251 1.125827 2.121224 3.210569 3.684505 23 H 1.125825 2.168244 3.295440 3.684738 3.210711 16 17 18 19 20 16 H 0.000000 17 H 2.504797 0.000000 18 H 4.194956 2.254957 0.000000 19 H 5.021363 4.194727 2.504690 0.000000 20 H 4.312741 4.753932 4.128944 2.496610 0.000000 21 H 2.496609 4.128819 4.754213 4.312742 2.462815 22 H 4.197778 2.887111 1.801908 2.508538 4.133600 23 H 2.508432 1.801907 2.886889 4.198004 4.758716 21 22 23 21 H 0.000000 22 H 4.758438 0.000000 23 H 4.133724 2.256319 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1402939 0.6562276 0.5465166 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2589667541 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.908335658383E-01 A.U. after 11 cycles Convg = 0.5505D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.73D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.20D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=3.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=7.92D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.38D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.03D-05 Max=1.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.84D-07 Max=9.70D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.05D-07 Max=8.32D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.71D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533114 -0.000003312 -0.000313725 2 6 0.000986321 0.000003547 -0.000663193 3 6 0.000986209 -0.000003266 -0.000663120 4 6 0.000532969 0.000003418 -0.000313639 5 1 0.000109987 -0.000003388 -0.000070089 6 1 0.000109958 0.000003418 -0.000070077 7 8 0.000507997 -0.000004623 -0.000267513 8 8 0.000507709 0.000004703 -0.000267350 9 8 0.000330354 0.000000009 -0.000118059 10 6 -0.000720080 -0.000005915 0.000435657 11 6 -0.000411713 0.000002967 0.000200078 12 6 -0.000411019 -0.000003151 0.000199617 13 6 -0.000720326 0.000005768 0.000435823 14 6 -0.000964171 -0.000002681 0.000617853 15 6 -0.000963887 0.000002517 0.000617637 16 1 -0.000061394 -0.000000459 0.000036899 17 1 -0.000032379 -0.000001132 -0.000009961 18 1 -0.000032249 0.000001047 -0.000010155 19 1 -0.000061449 0.000000449 0.000036939 20 1 -0.000100689 0.000001176 0.000062758 21 1 -0.000100616 -0.000001185 0.000062724 22 1 -0.000012228 0.000001117 0.000030471 23 1 -0.000012420 -0.000001025 0.000030426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986321 RMS 0.000359276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 10.86805 # 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 1.639955 1.136582 -0.399057 2 6 0 0.752865 0.674402 -1.513107 3 6 0 0.753115 -0.674499 -1.513043 4 6 0 1.640380 -1.136245 -0.398953 5 1 0 0.226226 1.379969 -2.156124 6 1 0 0.226741 -1.380323 -2.155996 7 8 0 1.970387 2.223407 0.037476 8 8 0 1.971222 -2.222906 0.037677 9 8 0 2.170944 0.000297 0.243733 10 6 0 -1.885213 1.409113 0.638732 11 6 0 -2.697651 0.760444 -0.417589 12 6 0 -2.697227 -0.761413 -0.417460 13 6 0 -1.884734 -1.409449 0.639207 14 6 0 -1.183345 -0.724126 1.555828 15 6 0 -1.183554 0.724337 1.555556 16 1 0 -1.896639 2.510486 0.631366 17 1 0 -3.756966 1.126696 -0.316290 18 1 0 -3.756370 -1.128230 -0.316435 19 1 0 -1.895833 -2.510828 0.632247 20 1 0 -0.591240 -1.231053 2.333184 21 1 0 -0.591534 1.231728 2.332673 22 1 0 -2.328813 -1.128631 -1.415900 23 1 0 -2.329760 1.127690 -1.416209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497213 0.000000 3 C 2.303794 1.348901 0.000000 4 C 2.272827 2.303793 1.497213 0.000000 5 H 2.268292 1.090250 2.216304 3.379174 0.000000 6 H 3.379174 2.216304 1.090250 2.268292 2.760291 7 O 1.216937 2.507206 3.504814 3.403915 2.926664 8 O 3.403915 3.504813 2.507206 1.216936 4.564919 9 O 1.409351 2.356236 2.356236 1.409351 3.383006 10 C 3.684846 3.482767 3.991535 4.470509 3.502890 11 C 4.353924 3.621274 3.894467 4.734585 3.457654 12 C 4.734329 3.894244 3.621149 4.353812 4.019334 13 C 4.470313 3.991468 3.482898 3.684949 4.477820 14 C 3.905744 3.888849 3.629093 3.458965 4.493628 15 C 3.458709 3.628898 3.888924 3.905954 4.024164 16 H 3.931524 3.871671 4.665170 5.183696 3.681673 17 H 5.397565 4.687805 5.001735 5.853126 4.394878 18 H 5.852908 5.001470 4.687558 5.397388 5.053374 19 H 5.183530 4.665172 3.871860 3.931623 5.236071 20 H 4.248420 4.497924 4.112238 3.528978 5.257334 21 H 3.528589 4.111939 4.497923 4.248590 4.565085 22 H 4.681482 3.571710 3.116721 4.097406 3.656395 23 H 4.097965 3.117280 3.572308 4.682118 2.672860 6 7 8 9 10 6 H 0.000000 7 O 4.564919 0.000000 8 O 2.926664 4.446313 0.000000 9 O 3.383007 2.241647 2.241647 0.000000 10 C 4.477924 3.986256 5.331503 4.311983 0.000000 11 C 4.019578 4.913036 5.559319 4.971759 1.482106 12 C 3.457621 5.559023 4.912996 4.971566 2.546780 13 C 3.503189 5.331199 3.986471 4.311880 2.818562 14 C 4.024497 4.575956 3.808204 3.673913 2.425777 15 C 4.493789 3.807772 4.576332 3.673931 1.342315 16 H 5.236078 3.922882 6.141483 4.795470 1.101457 17 H 5.053670 5.842131 6.645093 6.059910 2.120208 18 H 4.394623 6.644883 5.842005 6.059737 3.294189 19 H 3.682073 6.141204 3.923076 4.795348 3.919961 20 H 4.565534 4.874987 3.580410 3.675825 3.393525 21 H 5.257426 3.579775 4.875369 3.675782 2.138810 22 H 2.672442 5.641948 4.669114 4.927136 3.295214 23 H 3.656926 4.669589 5.642581 4.927753 2.121226 11 12 13 14 15 11 C 0.000000 12 C 1.521857 0.000000 13 C 2.546780 1.482107 0.000000 14 C 2.896800 2.487387 1.342315 0.000000 15 C 2.487387 2.896800 2.425777 1.448463 0.000000 16 H 2.191933 3.527931 3.919961 3.438915 2.133763 17 H 1.125411 2.167542 3.293973 3.681561 3.207514 18 H 2.167535 1.125409 2.120226 3.207667 3.681812 19 H 3.527930 2.191933 1.101457 2.133763 3.438915 20 H 3.996221 3.495967 2.138810 1.100838 2.186114 21 H 3.495966 3.996222 3.393525 2.186114 1.100838 22 H 2.168242 1.125816 2.121209 3.210435 3.684381 23 H 1.125813 2.168234 3.295429 3.684629 3.210587 16 17 18 19 20 16 H 0.000000 17 H 2.504744 0.000000 18 H 4.194899 2.254926 0.000000 19 H 5.021314 4.194654 2.504631 0.000000 20 H 4.312698 4.754000 4.129056 2.496592 0.000000 21 H 2.496591 4.128922 4.754300 4.312699 2.462782 22 H 4.197766 2.887086 1.801873 2.508555 4.133434 23 H 2.508442 1.801872 2.886849 4.198009 4.758578 21 22 23 21 H 0.000000 22 H 4.758281 0.000000 23 H 4.133566 2.256321 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1379729 0.6512802 0.5436114 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.7280705717 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.910580202608E-01 A.U. after 11 cycles Convg = 0.5269D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.21D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.06D-03 Max=3.08D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.63D-04 Max=7.95D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.06D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.79D-07 Max=9.63D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.05D-07 Max=8.29D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506859 -0.000003299 -0.000295826 2 6 0.000927313 0.000003370 -0.000615952 3 6 0.000927192 -0.000003103 -0.000615870 4 6 0.000506709 0.000003403 -0.000295739 5 1 0.000103221 -0.000003239 -0.000064757 6 1 0.000103192 0.000003267 -0.000064747 7 8 0.000491304 -0.000004068 -0.000258793 8 8 0.000491005 0.000004143 -0.000258625 9 8 0.000320641 0.000000007 -0.000117944 10 6 -0.000681811 -0.000006074 0.000408909 11 6 -0.000392083 0.000002893 0.000188922 12 6 -0.000391324 -0.000003076 0.000188416 13 6 -0.000682058 0.000005937 0.000409072 14 6 -0.000918541 -0.000002929 0.000583469 15 6 -0.000918242 0.000002775 0.000583243 16 1 -0.000057805 -0.000000452 0.000034366 17 1 -0.000030609 -0.000001137 -0.000009073 18 1 -0.000030464 0.000001047 -0.000009284 19 1 -0.000057862 0.000000442 0.000034407 20 1 -0.000096038 0.000001171 0.000059086 21 1 -0.000095959 -0.000001177 0.000059050 22 1 -0.000012215 0.000001033 0.000028860 23 1 -0.000012425 -0.000000933 0.000028811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927313 RMS 0.000340045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 11.12685 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646869 1.136576 -0.403018 2 6 0 0.765306 0.674393 -1.521457 3 6 0 0.765555 -0.674487 -1.521392 4 6 0 1.647293 -1.136237 -0.402913 5 1 0 0.242113 1.379987 -2.167248 6 1 0 0.242624 -1.380336 -2.167117 7 8 0 1.975450 2.223411 0.034848 8 8 0 1.976282 -2.222909 0.035052 9 8 0 2.174349 0.000298 0.242637 10 6 0 -1.894456 1.409098 0.644241 11 6 0 -2.703003 0.760439 -0.415049 12 6 0 -2.702568 -0.761410 -0.414928 13 6 0 -1.893980 -1.409437 0.644719 14 6 0 -1.195779 -0.724120 1.563748 15 6 0 -1.195984 0.724329 1.563472 16 1 0 -1.905927 2.510461 0.636866 17 1 0 -3.762696 1.126666 -0.317648 18 1 0 -3.762085 -1.128219 -0.317829 19 1 0 -1.905130 -2.510805 0.637755 20 1 0 -0.606434 -1.231040 2.343179 21 1 0 -0.606716 1.231713 2.342659 22 1 0 -2.330518 -1.128631 -1.412003 23 1 0 -2.331506 1.127705 -1.412310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497221 0.000000 3 C 2.303785 1.348880 0.000000 4 C 2.272813 2.303785 1.497221 0.000000 5 H 2.268280 1.090248 2.216300 3.379171 0.000000 6 H 3.379171 2.216300 1.090248 2.268280 2.760324 7 O 1.216924 2.507188 3.504789 3.403904 2.926610 8 O 3.403904 3.504788 2.507187 1.216923 4.564902 9 O 1.409338 2.356232 2.356233 1.409338 3.382990 10 C 3.702973 3.507759 4.013347 4.485449 3.531323 11 C 4.366121 3.641526 3.913299 4.745798 3.482491 12 C 4.745534 3.913066 3.641387 4.365997 4.040712 13 C 4.485259 4.013286 3.507893 3.703078 4.500104 14 C 3.925686 3.914101 3.656144 3.481473 4.518311 15 C 3.481214 3.655946 3.914169 3.925889 4.051701 16 H 3.948580 3.894225 4.683886 5.196626 3.708787 17 H 5.410249 4.707071 5.019783 5.864809 4.418562 18 H 5.864584 5.019503 4.706800 5.410053 5.073958 19 H 5.196470 4.683900 3.894425 3.948688 5.255184 20 H 4.269026 4.521920 4.138480 3.553772 5.280288 21 H 3.553371 4.138170 4.521905 4.269182 4.591488 22 H 4.687091 3.584272 3.131116 4.103816 3.671783 23 H 4.104414 3.131717 3.584910 4.687766 2.693898 6 7 8 9 10 6 H 0.000000 7 O 4.564902 0.000000 8 O 2.926610 4.446321 0.000000 9 O 3.382990 2.241645 2.241645 0.000000 10 C 4.500199 4.001329 5.342771 4.324486 0.000000 11 C 4.040963 4.922460 5.567644 4.979852 1.482094 12 C 3.482440 5.567342 4.922407 4.979649 2.546760 13 C 3.531621 5.342472 4.001544 4.324387 2.818535 14 C 4.052034 4.591532 3.826912 3.691596 2.425750 15 C 4.518463 3.826478 4.591901 3.691608 1.342296 16 H 5.255178 3.938262 6.151302 4.806765 1.101447 17 H 5.074267 5.852642 6.654316 6.068865 2.120217 18 H 4.418272 6.654105 5.852498 6.068683 3.294176 19 H 3.709193 6.151033 3.938464 4.806652 3.919923 20 H 4.591945 4.891600 3.603009 3.696109 3.393482 21 H 5.280366 3.602365 4.891967 3.696052 2.138777 22 H 2.693439 5.645434 4.673322 4.930125 3.295202 23 H 3.672349 4.673832 5.646105 4.930783 2.121225 11 12 13 14 15 11 C 0.000000 12 C 1.521849 0.000000 13 C 2.546760 1.482094 0.000000 14 C 2.896770 2.487360 1.342296 0.000000 15 C 2.487359 2.896771 2.425750 1.448449 0.000000 16 H 2.191901 3.527895 3.919924 3.438886 2.133749 17 H 1.125415 2.167525 3.293944 3.681592 3.207569 18 H 2.167518 1.125413 2.120235 3.207733 3.681861 19 H 3.527894 2.191901 1.101447 2.133749 3.438886 20 H 3.996174 3.495923 2.138777 1.100821 2.186088 21 H 3.495923 3.996176 3.393483 2.186088 1.100822 22 H 2.168236 1.125802 2.121207 3.210351 3.684302 23 H 1.125799 2.168228 3.295434 3.684569 3.210514 16 17 18 19 20 16 H 0.000000 17 H 2.504711 0.000000 18 H 4.194849 2.254885 0.000000 19 H 5.021266 4.194585 2.504589 0.000000 20 H 4.312657 4.754026 4.129124 2.496574 0.000000 21 H 2.496573 4.128981 4.754349 4.312658 2.462753 22 H 4.197753 2.887059 1.801833 2.508558 4.133321 23 H 2.508437 1.801831 2.886804 4.198013 4.758492 21 22 23 21 H 0.000000 22 H 4.758172 0.000000 23 H 4.133463 2.256336 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1357190 0.6463592 0.5406901 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.1997549450 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.912701822083E-01 A.U. after 11 cycles Convg = 0.5290D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.60D-04 Max=7.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.14D-05 Max=1.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.94D-06 Max=5.06D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.72D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.04D-07 Max=8.26D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.65D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000481590 -0.000003266 -0.000278428 2 6 0.000870933 0.000003201 -0.000571155 3 6 0.000870816 -0.000002948 -0.000571081 4 6 0.000481436 0.000003364 -0.000278342 5 1 0.000096755 -0.000003099 -0.000059724 6 1 0.000096724 0.000003125 -0.000059713 7 8 0.000474375 -0.000003611 -0.000249187 8 8 0.000474058 0.000003682 -0.000249013 9 8 0.000311424 0.000000009 -0.000117288 10 6 -0.000645314 -0.000006162 0.000383224 11 6 -0.000374245 0.000002812 0.000178682 12 6 -0.000373408 -0.000002998 0.000178124 13 6 -0.000645568 0.000006034 0.000383389 14 6 -0.000872876 -0.000003118 0.000548964 15 6 -0.000872555 0.000002973 0.000548723 16 1 -0.000054444 -0.000000444 0.000031991 17 1 -0.000029011 -0.000001131 -0.000008152 18 1 -0.000028850 0.000001035 -0.000008382 19 1 -0.000054503 0.000000435 0.000032033 20 1 -0.000091306 0.000001158 0.000055393 21 1 -0.000091220 -0.000001162 0.000055354 22 1 -0.000012293 0.000000962 0.000027320 23 1 -0.000012519 -0.000000850 0.000027265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872876 RMS 0.000321429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 11.38566 # 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 1.653829 1.136570 -0.406964 2 6 0 0.777681 0.674385 -1.529659 3 6 0 0.777928 -0.674476 -1.529594 4 6 0 1.654250 -1.136230 -0.406857 5 1 0 0.257875 1.380009 -2.178145 6 1 0 0.258382 -1.380353 -2.178012 7 8 0 1.980625 2.223417 0.032173 8 8 0 1.981453 -2.222914 0.032378 9 8 0 2.177852 0.000298 0.241481 10 6 0 -1.903727 1.409084 0.649703 11 6 0 -2.708423 0.760434 -0.412505 12 6 0 -2.707975 -0.761406 -0.412392 13 6 0 -1.903254 -1.409424 0.650184 14 6 0 -1.208281 -0.724114 1.571634 15 6 0 -1.208481 0.724321 1.571355 16 1 0 -1.915201 2.510436 0.642287 17 1 0 -3.768477 1.126630 -0.318931 18 1 0 -3.767848 -1.128204 -0.319154 19 1 0 -1.914414 -2.510783 0.643184 20 1 0 -0.621695 -1.231029 2.353125 21 1 0 -0.621963 1.231700 2.352596 22 1 0 -2.332365 -1.128636 -1.408111 23 1 0 -2.333399 1.127726 -1.408417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497229 0.000000 3 C 2.303777 1.348862 0.000000 4 C 2.272801 2.303776 1.497228 0.000000 5 H 2.268266 1.090246 2.216299 3.379169 0.000000 6 H 3.379169 2.216299 1.090246 2.268266 2.760361 7 O 1.216911 2.507168 3.504765 3.403894 2.926552 8 O 3.403894 3.504764 2.507168 1.216911 4.564887 9 O 1.409325 2.356228 2.356228 1.409325 3.382973 10 C 3.721157 3.532612 4.035075 4.500460 3.559507 11 C 4.378442 3.661743 3.932111 4.757130 3.507176 12 C 4.756856 3.931868 3.661587 4.378302 4.061996 13 C 4.500277 4.035021 3.532749 3.721264 4.522263 14 C 3.945716 3.939273 3.683084 3.504048 4.542884 15 C 3.503786 3.682882 3.939332 3.945910 4.079078 16 H 3.965654 3.916637 4.702518 5.209593 3.735634 17 H 5.423030 4.726304 5.037807 5.876584 4.442116 18 H 5.876351 5.037509 4.726005 5.422814 5.094451 19 H 5.209449 4.702544 3.916848 3.965772 5.274182 20 H 4.289712 4.545863 4.164637 3.578605 5.303166 21 H 3.578191 4.164314 4.545833 4.289851 4.617762 22 H 4.692888 3.596950 3.145623 4.110434 3.687221 23 H 4.111079 3.146273 3.597634 4.693609 2.714927 6 7 8 9 10 6 H 0.000000 7 O 4.564887 0.000000 8 O 2.926552 4.446331 0.000000 9 O 3.382973 2.241644 2.241644 0.000000 10 C 4.522349 4.016549 5.354169 4.337120 0.000000 11 C 4.062255 4.932061 5.576130 4.988105 1.482082 12 C 3.507104 5.575820 4.931994 4.987890 2.546741 13 C 3.559804 5.353876 4.016765 4.337025 2.818508 14 C 4.079411 4.607277 3.845791 3.709444 2.425724 15 C 4.543027 3.845356 4.607638 3.709451 1.342278 16 H 5.274162 3.953742 6.161210 4.818146 1.101437 17 H 5.094776 5.863309 6.663675 6.077954 2.120218 18 H 4.441786 6.663463 5.863142 6.077762 3.294156 19 H 3.736049 6.160950 3.953952 4.818043 3.919886 20 H 4.618228 4.908368 3.625753 3.716540 3.393441 21 H 5.303228 3.625097 4.908721 3.716467 2.138744 22 H 2.714421 5.649120 4.677765 4.933326 3.295201 23 H 3.687826 4.678316 5.649835 4.934029 2.121235 11 12 13 14 15 11 C 0.000000 12 C 1.521840 0.000000 13 C 2.546741 1.482083 0.000000 14 C 2.896743 2.487335 1.342278 0.000000 15 C 2.487334 2.896744 2.425724 1.448436 0.000000 16 H 2.191871 3.527860 3.919887 3.438858 2.133736 17 H 1.125421 2.167506 3.293905 3.681589 3.207587 18 H 2.167499 1.125418 2.120238 3.207765 3.681880 19 H 3.527859 2.191871 1.101437 2.133736 3.438858 20 H 3.996131 3.495882 2.138744 1.100805 2.186064 21 H 3.495882 3.996132 3.393442 2.186064 1.100805 22 H 2.168233 1.125786 2.121215 3.210309 3.684262 23 H 1.125783 2.168224 3.295450 3.684550 3.210486 16 17 18 19 20 16 H 0.000000 17 H 2.504694 0.000000 18 H 4.194804 2.254835 0.000000 19 H 5.021219 4.194519 2.504563 0.000000 20 H 4.312619 4.754017 4.129156 2.496556 0.000000 21 H 2.496555 4.129001 4.754365 4.312620 2.462728 22 H 4.197738 2.887032 1.801788 2.508550 4.133252 23 H 2.508419 1.801786 2.886756 4.198019 4.758451 21 22 23 21 H 0.000000 22 H 4.758106 0.000000 23 H 4.133406 2.256362 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1335356 0.6414645 0.5377524 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6740413782 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.914704101507E-01 A.U. after 11 cycles Convg = 0.5049D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.56D-04 Max=8.02D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.18D-05 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.90D-06 Max=4.92D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.62D-07 Max=9.45D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.04D-07 Max=8.22D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.59D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000457318 -0.000003206 -0.000261576 2 6 0.000817232 0.000003037 -0.000528833 3 6 0.000817111 -0.000002796 -0.000528756 4 6 0.000457159 0.000003297 -0.000261487 5 1 0.000090591 -0.000002963 -0.000054995 6 1 0.000090561 0.000002988 -0.000054985 7 8 0.000457279 -0.000003232 -0.000238868 8 8 0.000456948 0.000003305 -0.000238690 9 8 0.000302619 0.000000007 -0.000116088 10 6 -0.000610516 -0.000006169 0.000358594 11 6 -0.000358080 0.000002715 0.000169300 12 6 -0.000357163 -0.000002904 0.000168685 13 6 -0.000610782 0.000006049 0.000358764 14 6 -0.000827436 -0.000003247 0.000514629 15 6 -0.000827091 0.000003111 0.000514369 16 1 -0.000051292 -0.000000435 0.000029762 17 1 -0.000027589 -0.000001116 -0.000007196 18 1 -0.000027410 0.000001013 -0.000007448 19 1 -0.000051356 0.000000426 0.000029807 20 1 -0.000086526 0.000001138 0.000051722 21 1 -0.000086433 -0.000001139 0.000051681 22 1 -0.000012448 0.000000896 0.000025836 23 1 -0.000012696 -0.000000774 0.000025774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827436 RMS 0.000303461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 11.64446 # 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 1.660839 1.136565 -0.410893 2 6 0 0.789994 0.674379 -1.537714 3 6 0 0.790239 -0.674466 -1.537647 4 6 0 1.661257 -1.136223 -0.410785 5 1 0 0.273517 1.380032 -2.188818 6 1 0 0.274019 -1.380371 -2.188682 7 8 0 1.985912 2.223424 0.029458 8 8 0 1.986737 -2.222920 0.029665 9 8 0 2.181463 0.000298 0.240267 10 6 0 -1.913033 1.409069 0.655117 11 6 0 -2.713932 0.760429 -0.409947 12 6 0 -2.713469 -0.761403 -0.409844 13 6 0 -1.912564 -1.409412 0.655601 14 6 0 -1.220834 -0.724109 1.579470 15 6 0 -1.221028 0.724314 1.579187 16 1 0 -1.924473 2.510412 0.647634 17 1 0 -3.774330 1.126589 -0.320120 18 1 0 -3.773680 -1.128187 -0.320391 19 1 0 -1.923699 -2.510761 0.648541 20 1 0 -0.636993 -1.231019 2.362994 21 1 0 -0.637245 1.231688 2.362453 22 1 0 -2.334382 -1.128643 -1.404220 23 1 0 -2.335469 1.127754 -1.404525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497235 0.000000 3 C 2.303769 1.348844 0.000000 4 C 2.272788 2.303769 1.497235 0.000000 5 H 2.268250 1.090244 2.216300 3.379167 0.000000 6 H 3.379167 2.216300 1.090244 2.268250 2.760404 7 O 1.216899 2.507147 3.504742 3.403887 2.926492 8 O 3.403886 3.504741 2.507147 1.216899 4.564872 9 O 1.409313 2.356224 2.356224 1.409313 3.382955 10 C 3.739411 3.557335 4.056724 4.515552 3.587451 11 C 4.390911 3.681951 3.950930 4.768603 3.531733 12 C 4.768317 3.950672 3.681775 4.390754 4.083207 13 C 4.515375 4.056678 3.557475 3.739520 4.544300 14 C 3.965815 3.964345 3.709892 3.526670 4.567328 15 C 3.526404 3.709686 3.964396 3.966000 4.106274 16 H 3.982763 3.938921 4.721077 5.222611 3.762230 17 H 5.435935 4.745533 5.055834 5.888476 4.465571 18 H 5.888233 5.055515 4.745201 5.435695 5.114878 19 H 5.222479 4.721117 3.939144 3.982892 5.293074 20 H 4.310444 4.569721 4.190673 3.603441 5.325937 21 H 3.603011 4.190335 4.569674 4.310565 4.643874 22 H 4.698900 3.609769 3.160275 4.117294 3.702726 23 H 4.117992 3.160982 3.610508 4.699674 2.735976 6 7 8 9 10 6 H 0.000000 7 O 4.564872 0.000000 8 O 2.926492 4.446344 0.000000 9 O 3.382955 2.241645 2.241644 0.000000 10 C 4.544377 4.031922 5.365700 4.349901 0.000000 11 C 4.083475 4.941859 5.584794 4.996546 1.482071 12 C 3.531638 5.584475 4.941774 4.996318 2.546722 13 C 3.587747 5.365414 4.032138 4.349810 2.818481 14 C 4.106608 4.623171 3.864821 3.727446 2.425699 15 C 4.567461 3.864383 4.623523 3.727446 1.342261 16 H 5.293038 3.969335 6.171215 4.829631 1.101428 17 H 5.115222 5.874150 6.673189 6.087203 2.120214 18 H 4.465195 6.672975 5.873958 6.086998 3.294130 19 H 3.762655 6.170966 3.969555 4.829540 3.919850 20 H 4.644351 4.925261 3.648596 3.737085 3.393403 21 H 5.325982 3.647926 4.925597 3.736993 2.138713 22 H 2.735416 5.653028 4.682471 4.936771 3.295207 23 H 3.703379 4.683069 5.653794 4.937528 2.121254 11 12 13 14 15 11 C 0.000000 12 C 1.521832 0.000000 13 C 2.546721 1.482072 0.000000 14 C 2.896718 2.487312 1.342261 0.000000 15 C 2.487312 2.896719 2.425699 1.448423 0.000000 16 H 2.191841 3.527826 3.919850 3.438830 2.133723 17 H 1.125427 2.167485 3.293858 3.681557 3.207575 18 H 2.167477 1.125424 2.120236 3.207768 3.681873 19 H 3.527824 2.191841 1.101428 2.133723 3.438831 20 H 3.996090 3.495843 2.138713 1.100789 2.186041 21 H 3.495843 3.996092 3.393404 2.186042 1.100789 22 H 2.168232 1.125769 2.121232 3.210303 3.684254 23 H 1.125766 2.168223 3.295479 3.684567 3.210495 16 17 18 19 20 16 H 0.000000 17 H 2.504692 0.000000 18 H 4.194764 2.254777 0.000000 19 H 5.021173 4.194455 2.504550 0.000000 20 H 4.312583 4.753976 4.129156 2.496538 0.000000 21 H 2.496537 4.128988 4.754355 4.312584 2.462707 22 H 4.197721 2.887005 1.801739 2.508533 4.133221 23 H 2.508390 1.801737 2.886705 4.198026 4.758448 21 22 23 21 H 0.000000 22 H 4.758074 0.000000 23 H 4.133388 2.256398 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1314249 0.6365945 0.5347973 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.1507970598 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.916591450875E-01 A.U. after 11 cycles Convg = 0.5289D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.26D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=3.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.53D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.21D-05 Max=1.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.92D-06 Max=4.64D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.48D-07 Max=9.29D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.52D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434035 -0.000003126 -0.000245301 2 6 0.000766230 0.000002880 -0.000488954 3 6 0.000766105 -0.000002650 -0.000488878 4 6 0.000433873 0.000003214 -0.000245213 5 1 0.000084739 -0.000002834 -0.000050563 6 1 0.000084708 0.000002856 -0.000050554 7 8 0.000440089 -0.000002924 -0.000228012 8 8 0.000439742 0.000002992 -0.000227832 9 8 0.000294127 0.000000007 -0.000114370 10 6 -0.000577350 -0.000006105 0.000335005 11 6 -0.000343475 0.000002603 0.000160721 12 6 -0.000342459 -0.000002799 0.000160041 13 6 -0.000577636 0.000005993 0.000335183 14 6 -0.000782459 -0.000003319 0.000480715 15 6 -0.000782080 0.000003194 0.000480431 16 1 -0.000048331 -0.000000424 0.000027666 17 1 -0.000026334 -0.000001091 -0.000006210 18 1 -0.000026133 0.000000980 -0.000006486 19 1 -0.000048400 0.000000415 0.000027715 20 1 -0.000081734 0.000001109 0.000048102 21 1 -0.000081629 -0.000001108 0.000048057 22 1 -0.000012679 0.000000837 0.000024403 23 1 -0.000012949 -0.000000700 0.000024333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782459 RMS 0.000286165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 11.90331 # 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 1.667905 1.136560 -0.414802 2 6 0 0.802252 0.674373 -1.545624 3 6 0 0.802495 -0.674456 -1.545556 4 6 0 1.668320 -1.136217 -0.414692 5 1 0 0.289044 1.380058 -2.199271 6 1 0 0.289541 -1.380391 -2.199132 7 8 0 1.991314 2.223432 0.026710 8 8 0 1.992134 -2.222927 0.026919 9 8 0 2.185190 0.000298 0.238997 10 6 0 -1.922382 1.409055 0.660482 11 6 0 -2.719553 0.760424 -0.407367 12 6 0 -2.719072 -0.761401 -0.407276 13 6 0 -1.921918 -1.409399 0.660970 14 6 0 -1.233426 -0.724103 1.587238 15 6 0 -1.233614 0.724307 1.586949 16 1 0 -1.933758 2.510389 0.652910 17 1 0 -3.780276 1.126543 -0.321194 18 1 0 -3.779601 -1.128169 -0.321523 19 1 0 -1.932997 -2.510739 0.653827 20 1 0 -0.652302 -1.231010 2.372758 21 1 0 -0.652536 1.231678 2.372204 22 1 0 -2.336599 -1.128654 -1.400328 23 1 0 -2.337749 1.127788 -1.400632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497241 0.000000 3 C 2.303762 1.348829 0.000000 4 C 2.272777 2.303761 1.497241 0.000000 5 H 2.268232 1.090242 2.216303 3.379166 0.000000 6 H 3.379166 2.216303 1.090242 2.268232 2.760449 7 O 1.216887 2.507127 3.504720 3.403880 2.926429 8 O 3.403880 3.504719 2.507126 1.216887 4.564859 9 O 1.409301 2.356219 2.356219 1.409301 3.382936 10 C 3.757745 3.581940 4.078305 4.530734 3.615167 11 C 4.403558 3.702181 3.969783 4.780244 3.556195 12 C 4.779945 3.969509 3.701983 4.403380 4.104370 13 C 4.530565 4.078267 3.582083 3.757857 4.566224 14 C 3.985969 3.989303 3.736554 3.549323 4.591629 15 C 3.549052 3.736343 3.989344 3.986143 4.133275 16 H 3.999923 3.961093 4.739575 5.235693 3.788592 17 H 5.448993 4.764792 5.073898 5.900510 4.488965 18 H 5.900256 5.073555 4.764422 5.448724 5.135272 19 H 5.235576 4.739632 3.961330 4.000066 5.311867 20 H 4.331194 4.593466 4.216559 3.628244 5.348575 21 H 3.627795 4.216204 4.593398 4.331292 4.669794 22 H 4.705157 3.622761 3.175106 4.124429 3.718325 23 H 4.125191 3.175880 3.623564 4.705995 2.757083 6 7 8 9 10 6 H 0.000000 7 O 4.564859 0.000000 8 O 2.926430 4.446359 0.000000 9 O 3.382936 2.241646 2.241646 0.000000 10 C 4.566290 4.047455 5.377372 4.362843 0.000000 11 C 4.104651 4.951876 5.593655 5.005206 1.482061 12 C 3.556072 5.593326 4.951772 5.004962 2.546703 13 C 3.615463 5.377093 4.047672 4.362756 2.818454 14 C 4.133611 4.639198 3.883980 3.745590 2.425675 15 C 4.591750 3.883540 4.639540 3.745582 1.342246 16 H 5.311814 3.985054 6.181325 4.841241 1.101419 17 H 5.135638 5.885188 6.682877 6.096640 2.120205 18 H 4.488535 6.682660 5.884967 6.096421 3.294101 19 H 3.789028 6.181089 3.985286 4.841163 3.919814 20 H 4.670285 4.942248 3.671499 3.757715 3.393367 21 H 5.348601 3.670812 4.942564 3.757600 2.138684 22 H 2.756460 5.657185 4.687473 4.940496 3.295220 23 H 3.719035 4.688126 5.658010 4.941315 2.121280 11 12 13 14 15 11 C 0.000000 12 C 1.521824 0.000000 13 C 2.546703 1.482061 0.000000 14 C 2.896695 2.487291 1.342246 0.000000 15 C 2.487291 2.896696 2.425675 1.448410 0.000000 16 H 2.191812 3.527792 3.919814 3.438804 2.133711 17 H 1.125434 2.167462 3.293803 3.681500 3.207536 18 H 2.167453 1.125431 2.120228 3.207747 3.681845 19 H 3.527791 2.191812 1.101419 2.133711 3.438805 20 H 3.996052 3.495806 2.138683 1.100774 2.186020 21 H 3.495806 3.996053 3.393367 2.186021 1.100774 22 H 2.168234 1.125750 2.121256 3.210327 3.684273 23 H 1.125747 2.168224 3.295517 3.684616 3.210537 16 17 18 19 20 16 H 0.000000 17 H 2.504703 0.000000 18 H 4.194730 2.254712 0.000000 19 H 5.021129 4.194392 2.504547 0.000000 20 H 4.312549 4.753909 4.129131 2.496519 0.000000 21 H 2.496519 4.128947 4.754322 4.312550 2.462688 22 H 4.197702 2.886978 1.801687 2.508508 4.133221 23 H 2.508352 1.801685 2.886651 4.198036 4.758480 21 22 23 21 H 0.000000 22 H 4.758071 0.000000 23 H 4.133404 2.256441 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1293887 0.6317471 0.5318234 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.6298006900 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.918368728758E-01 A.U. after 11 cycles Convg = 0.4902D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.50D-04 Max=8.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.24D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.93D-06 Max=4.61D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.38D-07 Max=8.95D-06 LinEq1: Iter= 8 NonCon= 10 RMS=1.03D-07 Max=8.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.46D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411729 -0.000003026 -0.000229635 2 6 0.000717923 0.000002732 -0.000451482 3 6 0.000717791 -0.000002512 -0.000451404 4 6 0.000411562 0.000003111 -0.000229546 5 1 0.000079200 -0.000002711 -0.000046419 6 1 0.000079168 0.000002732 -0.000046409 7 8 0.000422885 -0.000002679 -0.000216770 8 8 0.000422521 0.000002745 -0.000216587 9 8 0.000285859 0.000000006 -0.000112165 10 6 -0.000545752 -0.000005972 0.000312439 11 6 -0.000330312 0.000002474 0.000152892 12 6 -0.000329193 -0.000002679 0.000152141 13 6 -0.000546061 0.000005868 0.000312632 14 6 -0.000738146 -0.000003333 0.000447435 15 6 -0.000737727 0.000003216 0.000447124 16 1 -0.000045547 -0.000000409 0.000025695 17 1 -0.000025236 -0.000001057 -0.000005197 18 1 -0.000025012 0.000000939 -0.000005504 19 1 -0.000045618 0.000000401 0.000025745 20 1 -0.000076953 0.000001072 0.000044555 21 1 -0.000076840 -0.000001068 0.000044509 22 1 -0.000012971 0.000000780 0.000023016 23 1 -0.000013270 -0.000000631 0.000022935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738146 RMS 0.000269560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 12.16207 # 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 1.675027 1.136556 -0.418687 2 6 0 0.814454 0.674367 -1.553386 3 6 0 0.814695 -0.674447 -1.553317 4 6 0 1.675440 -1.136211 -0.418576 5 1 0 0.304455 1.380084 -2.209502 6 1 0 0.304947 -1.380413 -2.209359 7 8 0 1.996826 2.223440 0.023938 8 8 0 1.997641 -2.222935 0.024150 9 8 0 2.189037 0.000298 0.237674 10 6 0 -1.931776 1.409040 0.665792 11 6 0 -2.725306 0.760419 -0.404757 12 6 0 -2.724804 -0.761398 -0.404680 13 6 0 -1.931317 -1.409387 0.666284 14 6 0 -1.246034 -0.724098 1.594913 15 6 0 -1.246214 0.724300 1.594619 16 1 0 -1.943061 2.510366 0.658113 17 1 0 -3.786334 1.126492 -0.322130 18 1 0 -3.785631 -1.128151 -0.322526 19 1 0 -1.942315 -2.510719 0.659043 20 1 0 -0.667583 -1.231003 2.382384 21 1 0 -0.667795 1.231669 2.381814 22 1 0 -2.339049 -1.128665 -1.396434 23 1 0 -2.340273 1.127827 -1.396735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497246 0.000000 3 C 2.303755 1.348814 0.000000 4 C 2.272767 2.303755 1.497246 0.000000 5 H 2.268213 1.090240 2.216308 3.379165 0.000000 6 H 3.379165 2.216308 1.090240 2.268214 2.760497 7 O 1.216876 2.507106 3.504699 3.403875 2.926366 8 O 3.403874 3.504698 2.507106 1.216876 4.564847 9 O 1.409290 2.356214 2.356214 1.409290 3.382917 10 C 3.776158 3.606422 4.099813 4.546006 3.642648 11 C 4.416402 3.722453 3.988688 4.792073 3.580579 12 C 4.791757 3.988395 3.722228 4.416200 4.125499 13 C 4.545845 4.099784 3.606570 3.776274 4.588025 14 C 4.006148 4.014114 3.763034 3.571973 4.615753 15 C 3.571695 3.762816 4.014142 4.006310 4.160044 16 H 4.017140 3.983153 4.758012 5.248841 3.814719 17 H 5.462224 4.784106 5.092021 5.912707 4.512321 18 H 5.912439 5.091648 4.783690 5.461922 5.155650 19 H 5.248741 4.758087 3.983407 4.017298 5.330560 20 H 4.351914 4.617050 4.242245 3.652960 5.371038 21 H 3.652488 4.241869 4.616959 4.351987 4.695474 22 H 4.711690 3.635951 3.190145 4.131874 3.734035 23 H 4.132709 3.190998 3.636830 4.712601 2.778275 6 7 8 9 10 6 H 0.000000 7 O 4.564847 0.000000 8 O 2.926367 4.446375 0.000000 9 O 3.382918 2.241649 2.241649 0.000000 10 C 4.588079 4.063144 5.389181 4.375951 0.000000 11 C 4.125795 4.962130 5.602730 5.014107 1.482050 12 C 3.580424 5.602389 4.962003 5.013844 2.546685 13 C 3.642944 5.388909 4.063362 4.375870 2.818427 14 C 4.160383 4.655329 3.903234 3.763850 2.425652 15 C 4.615861 3.902790 4.655659 3.763832 1.342232 16 H 5.330488 4.000901 6.191541 4.852983 1.101411 17 H 5.156044 5.896439 6.692753 6.106289 2.120190 18 H 4.511830 6.692533 5.896183 6.106053 3.294068 19 H 3.815168 6.191320 4.001145 4.852920 3.919779 20 H 4.695981 4.959286 3.694402 3.778381 3.393332 21 H 5.371040 3.693696 4.959578 3.778241 2.138655 22 H 2.777577 5.661614 4.692799 4.944535 3.295238 23 H 3.734811 4.693517 5.662509 4.945429 2.121312 11 12 13 14 15 11 C 0.000000 12 C 1.521817 0.000000 13 C 2.546685 1.482051 0.000000 14 C 2.896673 2.487272 1.342231 0.000000 15 C 2.487272 2.896674 2.425653 1.448398 0.000000 16 H 2.191784 3.527760 3.919779 3.438779 2.133699 17 H 1.125441 2.167438 3.293741 3.681421 3.207475 18 H 2.167428 1.125438 2.120217 3.207707 3.681800 19 H 3.527759 2.191784 1.101411 2.133699 3.438779 20 H 3.996016 3.495771 2.138655 1.100758 2.186000 21 H 3.495770 3.996017 3.393333 2.186001 1.100758 22 H 2.168238 1.125730 2.121286 3.210376 3.684313 23 H 1.125726 2.168227 3.295564 3.684690 3.210607 16 17 18 19 20 16 H 0.000000 17 H 2.504724 0.000000 18 H 4.194702 2.254643 0.000000 19 H 5.021085 4.194330 2.504553 0.000000 20 H 4.312517 4.753818 4.129084 2.496501 0.000000 21 H 2.496501 4.128882 4.754273 4.312518 2.462673 22 H 4.197680 2.886953 1.801633 2.508476 4.133248 23 H 2.508305 1.801630 2.886593 4.198048 4.758541 21 22 23 21 H 0.000000 22 H 4.758091 0.000000 23 H 4.133449 2.256492 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1274303 0.6269236 0.5288317 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.1112156469 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.920039669077E-01 A.U. after 11 cycles Convg = 0.5361D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.28D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.27D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.95D-06 Max=4.58D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.40D-07 Max=8.16D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.94D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.51D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390412 -0.000002933 -0.000214600 2 6 0.000672321 0.000002591 -0.000416392 3 6 0.000672184 -0.000002381 -0.000416319 4 6 0.000390226 0.000003021 -0.000214514 5 1 0.000073971 -0.000002591 -0.000042564 6 1 0.000073939 0.000002611 -0.000042554 7 8 0.000405757 -0.000002466 -0.000205295 8 8 0.000405381 0.000002528 -0.000205105 9 8 0.000277759 0.000000002 -0.000109487 10 6 -0.000515696 -0.000005764 0.000290905 11 6 -0.000318500 0.000002326 0.000145761 12 6 -0.000317254 -0.000002540 0.000144924 13 6 -0.000516032 0.000005669 0.000291113 14 6 -0.000694698 -0.000003290 0.000414993 15 6 -0.000694236 0.000003182 0.000414649 16 1 -0.000042924 -0.000000392 0.000023838 17 1 -0.000024296 -0.000001016 -0.000004164 18 1 -0.000024042 0.000000886 -0.000004505 19 1 -0.000043008 0.000000384 0.000023897 20 1 -0.000072215 0.000001025 0.000041117 21 1 -0.000072085 -0.000001018 0.000041065 22 1 -0.000013316 0.000000726 0.000021664 23 1 -0.000013646 -0.000000559 0.000021573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694698 RMS 0.000253673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 12.42081 # 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 1.682213 1.136552 -0.422546 2 6 0 0.826612 0.674363 -1.561004 3 6 0 0.826850 -0.674438 -1.560933 4 6 0 1.682623 -1.136206 -0.422433 5 1 0 0.319762 1.380112 -2.219517 6 1 0 0.320247 -1.380435 -2.219372 7 8 0 2.002450 2.223449 0.021150 8 8 0 2.003260 -2.222943 0.021365 9 8 0 2.193012 0.000298 0.236301 10 6 0 -1.941223 1.409026 0.671045 11 6 0 -2.731217 0.760414 -0.402108 12 6 0 -2.730690 -0.761395 -0.402047 13 6 0 -1.940770 -1.409375 0.671543 14 6 0 -1.258646 -0.724093 1.602481 15 6 0 -1.258816 0.724293 1.602180 16 1 0 -1.952394 2.510344 0.663245 17 1 0 -3.792532 1.126436 -0.322901 18 1 0 -3.791794 -1.128133 -0.323377 19 1 0 -1.951667 -2.510699 0.664190 20 1 0 -0.682807 -1.230997 2.391844 21 1 0 -0.682993 1.231662 2.391256 22 1 0 -2.341767 -1.128677 -1.392534 23 1 0 -2.343079 1.127871 -1.392832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497251 0.000000 3 C 2.303749 1.348801 0.000000 4 C 2.272757 2.303748 1.497251 0.000000 5 H 2.268194 1.090238 2.216314 3.379165 0.000000 6 H 3.379165 2.216314 1.090238 2.268194 2.760547 7 O 1.216866 2.507085 3.504679 3.403870 2.926303 8 O 3.403870 3.504678 2.507085 1.216866 4.564835 9 O 1.409279 2.356209 2.356209 1.409279 3.382898 10 C 3.794664 3.630797 4.121259 4.561377 3.669910 11 C 4.429476 3.742805 4.007682 4.804119 3.604923 12 C 4.803784 4.007365 3.742548 4.429247 4.146626 13 C 4.561226 4.121241 3.630950 3.794783 4.609715 14 C 4.026336 4.038764 3.789320 3.594603 4.639690 15 C 3.594319 3.789094 4.038779 4.026484 4.186571 16 H 4.034429 4.005120 4.776401 5.262069 3.840630 17 H 5.475661 4.803515 5.110240 5.925097 4.535688 18 H 5.924812 5.109832 4.803047 5.475319 5.176054 19 H 5.261988 4.776498 4.005394 4.034606 5.349165 20 H 4.372574 4.640447 4.267701 3.677553 5.393300 21 H 3.677054 4.267300 4.640328 4.372617 4.720888 22 H 4.718533 3.649378 3.205436 4.139670 3.749888 23 H 4.140593 3.206382 3.650346 4.719533 2.799599 6 7 8 9 10 6 H 0.000000 7 O 4.564835 0.000000 8 O 2.926304 4.446391 0.000000 9 O 3.382899 2.241652 2.241652 0.000000 10 C 4.609756 4.078995 5.401132 4.389239 0.000000 11 C 4.146940 4.972647 5.612041 5.023283 1.482041 12 C 3.604732 5.611684 4.972492 5.022998 2.546667 13 C 3.670207 5.400870 4.079215 4.389165 2.818401 14 C 4.186913 4.671547 3.922563 3.782213 2.425631 15 C 4.639782 3.922114 4.671864 3.782184 1.342218 16 H 5.349069 4.016887 6.201871 4.864875 1.101402 17 H 5.176481 5.907929 6.702839 6.116178 2.120173 18 H 4.535122 6.702616 5.907631 6.115923 3.294035 19 H 3.841096 6.201668 4.017147 4.864829 3.919745 20 H 4.721415 4.976343 3.717268 3.799051 3.393300 21 H 5.393276 3.716536 4.976608 3.798880 2.138627 22 H 2.798814 5.666345 4.698487 4.948930 3.295259 23 H 3.750743 4.699282 5.667324 4.949911 2.121350 11 12 13 14 15 11 C 0.000000 12 C 1.521809 0.000000 13 C 2.546667 1.482041 0.000000 14 C 2.896653 2.487255 1.342218 0.000000 15 C 2.487254 2.896654 2.425631 1.448386 0.000000 16 H 2.191757 3.527729 3.919745 3.438755 2.133688 17 H 1.125449 2.167413 3.293672 3.681322 3.207393 18 H 2.167402 1.125446 2.120202 3.207650 3.681743 19 H 3.527728 2.191757 1.101402 2.133689 3.438755 20 H 3.995981 3.495737 2.138627 1.100743 2.185982 21 H 3.495736 3.995983 3.393301 2.185983 1.100744 22 H 2.168243 1.125709 2.121321 3.210444 3.684371 23 H 1.125705 2.168231 3.295620 3.684788 3.210700 16 17 18 19 20 16 H 0.000000 17 H 2.504755 0.000000 18 H 4.194679 2.254569 0.000000 19 H 5.021043 4.194268 2.504565 0.000000 20 H 4.312487 4.753706 4.129020 2.496483 0.000000 21 H 2.496483 4.128796 4.754210 4.312488 2.462659 22 H 4.197656 2.886931 1.801576 2.508441 4.133296 23 H 2.508251 1.801574 2.886532 4.198063 4.758627 21 22 23 21 H 0.000000 22 H 4.758129 0.000000 23 H 4.133519 2.256549 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1255508 0.6221214 0.5258205 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5947583977 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.921609649589E-01 A.U. after 11 cycles Convg = 0.5009D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=3.53D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.44D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.29D-05 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.96D-06 Max=4.51D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.42D-07 Max=7.94D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.49D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.55D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370048 -0.000002838 -0.000200217 2 6 0.000629383 0.000002463 -0.000383613 3 6 0.000629243 -0.000002259 -0.000383534 4 6 0.000369861 0.000002915 -0.000200127 5 1 0.000069057 -0.000002479 -0.000038980 6 1 0.000069022 0.000002497 -0.000038970 7 8 0.000388786 -0.000002296 -0.000193711 8 8 0.000388384 0.000002356 -0.000193523 9 8 0.000269748 0.000000007 -0.000106386 10 6 -0.000487115 -0.000005494 0.000270381 11 6 -0.000307923 0.000002157 0.000139277 12 6 -0.000306529 -0.000002387 0.000138342 13 6 -0.000487499 0.000005406 0.000270615 14 6 -0.000652276 -0.000003195 0.000383528 15 6 -0.000651757 0.000003096 0.000383146 16 1 -0.000040457 -0.000000371 0.000022092 17 1 -0.000023499 -0.000000968 -0.000003116 18 1 -0.000023213 0.000000826 -0.000003496 19 1 -0.000040548 0.000000363 0.000022156 20 1 -0.000067540 0.000000970 0.000037795 21 1 -0.000067396 -0.000000958 0.000037739 22 1 -0.000013707 0.000000674 0.000020352 23 1 -0.000014074 -0.000000487 0.000020247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652276 RMS 0.000238511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 12.67954 # 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 1.689467 1.136548 -0.426376 2 6 0 0.838730 0.674359 -1.568480 3 6 0 0.838965 -0.674430 -1.568407 4 6 0 1.689872 -1.136200 -0.426262 5 1 0 0.334970 1.380140 -2.229322 6 1 0 0.335448 -1.380458 -2.229172 7 8 0 2.008185 2.223457 0.018353 8 8 0 2.008989 -2.222951 0.018571 9 8 0 2.197121 0.000298 0.234882 10 6 0 -1.950727 1.409012 0.676239 11 6 0 -2.737310 0.760409 -0.399409 12 6 0 -2.736753 -0.761393 -0.399368 13 6 0 -1.950281 -1.409363 0.676743 14 6 0 -1.271241 -0.724088 1.609920 15 6 0 -1.271401 0.724287 1.609611 16 1 0 -1.961765 2.510323 0.668306 17 1 0 -3.798893 1.126375 -0.323481 18 1 0 -3.798115 -1.128117 -0.324052 19 1 0 -1.961060 -2.510679 0.669269 20 1 0 -0.697940 -1.230992 2.401108 21 1 0 -0.698095 1.231655 2.400498 22 1 0 -2.344791 -1.128688 -1.388626 23 1 0 -2.346208 1.127921 -1.388921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497255 0.000000 3 C 2.303743 1.348789 0.000000 4 C 2.272748 2.303742 1.497255 0.000000 5 H 2.268174 1.090236 2.216321 3.379165 0.000000 6 H 3.379165 2.216321 1.090236 2.268174 2.760598 7 O 1.216856 2.507064 3.504660 3.403866 2.926239 8 O 3.403866 3.504659 2.507064 1.216856 4.564825 9 O 1.409269 2.356204 2.356204 1.409269 3.382879 10 C 3.813267 3.655071 4.142650 4.576853 3.696962 11 C 4.442810 3.763268 4.026793 4.816408 3.629263 12 C 4.816049 4.026448 3.762974 4.442546 4.167779 13 C 4.576713 4.142644 3.655232 3.813391 4.631297 14 C 4.046512 4.063232 3.815390 3.617190 4.663419 15 C 3.616896 3.815155 4.063232 4.046644 4.212835 16 H 4.051800 4.027002 4.794750 5.275383 3.866336 17 H 5.489334 4.823058 5.128593 5.937706 4.559106 18 H 5.937401 5.128143 4.822526 5.488945 5.196518 19 H 5.275325 4.794873 4.027300 4.051998 5.367686 20 H 4.393134 4.663619 4.292888 3.701979 5.415330 21 H 3.701447 4.292457 4.663467 4.393142 4.745998 22 H 4.725723 3.663077 3.221021 4.147857 3.765914 23 H 4.148884 3.222078 3.664152 4.726828 2.821100 6 7 8 9 10 6 H 0.000000 7 O 4.564825 0.000000 8 O 2.926241 4.446408 0.000000 9 O 3.382880 2.241655 2.241655 0.000000 10 C 4.631323 4.095012 5.413228 4.402716 0.000000 11 C 4.168115 4.983448 5.621609 5.032762 1.482031 12 C 3.629028 5.621233 4.983261 5.032450 2.546650 13 C 3.697261 5.412977 4.095233 4.402650 2.818376 14 C 4.213182 4.687830 3.941940 3.800658 2.425610 15 C 4.663493 3.941484 4.688131 3.800616 1.342206 16 H 5.367564 4.033018 6.212320 4.876926 1.101394 17 H 5.196984 5.919679 6.713157 6.126336 2.120151 18 H 4.558454 6.712928 5.919333 6.126057 3.294001 19 H 3.866822 6.212137 4.033297 4.876901 3.919711 20 H 4.746549 4.993381 3.740044 3.819684 3.393269 21 H 5.415274 3.739282 4.993614 3.819477 2.138600 22 H 2.820211 5.671409 4.704574 4.953721 3.295281 23 H 3.766864 4.705461 5.672487 4.954806 2.121392 11 12 13 14 15 11 C 0.000000 12 C 1.521802 0.000000 13 C 2.546650 1.482032 0.000000 14 C 2.896635 2.487239 1.342206 0.000000 15 C 2.487238 2.896636 2.425610 1.448375 0.000000 16 H 2.191731 3.527699 3.919712 3.438732 2.133678 17 H 1.125458 2.167387 3.293597 3.681206 3.207294 18 H 2.167375 1.125454 2.120183 3.207581 3.681675 19 H 3.527698 2.191731 1.101394 2.133678 3.438732 20 H 3.995948 3.495705 2.138600 1.100729 2.185965 21 H 3.495704 3.995950 3.393270 2.185965 1.100729 22 H 2.168250 1.125687 2.121360 3.210529 3.684442 23 H 1.125682 2.168236 3.295684 3.684907 3.210814 16 17 18 19 20 16 H 0.000000 17 H 2.504794 0.000000 18 H 4.194663 2.254492 0.000000 19 H 5.021002 4.194203 2.504582 0.000000 20 H 4.312458 4.753575 4.128942 2.496466 0.000000 21 H 2.496465 4.128691 4.754137 4.312459 2.462648 22 H 4.197628 2.886911 1.801518 2.508402 4.133361 23 H 2.508190 1.801516 2.886466 4.198082 4.758737 21 22 23 21 H 0.000000 22 H 4.758182 0.000000 23 H 4.133610 2.256610 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1237521 0.6173396 0.5227895 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0803404337 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.923083493934E-01 A.U. after 11 cycles Convg = 0.5130D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.18D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.31D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=3.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.32D-05 Max=1.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.97D-06 Max=4.41D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.44D-07 Max=7.87D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.34D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=7.70D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350649 -0.000002704 -0.000186484 2 6 0.000589062 0.000002341 -0.000353075 3 6 0.000588914 -0.000002141 -0.000352992 4 6 0.000350454 0.000002777 -0.000186394 5 1 0.000064452 -0.000002373 -0.000035657 6 1 0.000064415 0.000002390 -0.000035648 7 8 0.000372035 -0.000002175 -0.000182149 8 8 0.000371609 0.000002233 -0.000181957 9 8 0.000261779 0.000000005 -0.000102884 10 6 -0.000459980 -0.000005165 0.000250868 11 6 -0.000298484 0.000001971 0.000133389 12 6 -0.000296920 -0.000002216 0.000132342 13 6 -0.000460414 0.000005084 0.000251128 14 6 -0.000611013 -0.000003047 0.000353171 15 6 -0.000610430 0.000002957 0.000352740 16 1 -0.000038131 -0.000000345 0.000020447 17 1 -0.000022840 -0.000000914 -0.000002058 18 1 -0.000022515 0.000000756 -0.000002484 19 1 -0.000038235 0.000000339 0.000020520 20 1 -0.000062950 0.000000906 0.000034609 21 1 -0.000062786 -0.000000890 0.000034546 22 1 -0.000014130 0.000000622 0.000019072 23 1 -0.000014540 -0.000000412 0.000018952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611013 RMS 0.000224083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 12.93824 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 -0.04080 -12.93824 2 -0.04066 -12.67954 3 -0.04050 -12.42081 4 -0.04033 -12.16207 5 -0.04015 -11.90331 6 -0.03997 -11.64446 7 -0.03977 -11.38566 8 -0.03955 -11.12685 9 -0.03933 -10.86805 10 -0.03909 -10.60932 11 -0.03884 -10.35054 12 -0.03858 -10.09174 13 -0.03830 -9.83294 14 -0.03801 -9.57414 15 -0.03770 -9.31534 16 -0.03738 -9.05658 17 -0.03704 -8.79782 18 -0.03669 -8.53903 19 -0.03632 -8.28024 20 -0.03594 -8.02144 21 -0.03553 -7.76265 22 -0.03511 -7.50389 23 -0.03467 -7.24510 24 -0.03422 -6.98633 25 -0.03374 -6.72755 26 -0.03323 -6.46876 27 -0.03271 -6.21000 28 -0.03215 -5.95122 29 -0.03157 -5.69247 30 -0.03096 -5.43370 31 -0.03031 -5.17494 32 -0.02962 -4.91617 33 -0.02889 -4.65739 34 -0.02811 -4.39862 35 -0.02727 -4.13985 36 -0.02636 -3.88109 37 -0.02536 -3.62232 38 -0.02428 -3.36355 39 -0.02309 -3.10477 40 -0.02176 -2.84600 41 -0.02030 -2.58723 42 -0.01866 -2.32846 43 -0.01684 -2.06969 44 -0.01482 -1.81094 45 -0.01259 -1.55222 46 -0.01017 -1.29351 47 -0.00760 -1.03482 48 -0.00500 -0.77614 49 -0.00258 -0.51746 50 -0.00074 -0.25877 51 0.00000 0.00000 52 -0.00088 0.25882 53 -0.00359 0.51756 54 -0.00796 0.77631 55 -0.01364 1.03506 56 -0.02031 1.29382 57 -0.02772 1.55257 58 -0.03571 1.81133 59 -0.04414 2.07010 60 -0.05288 2.32888 61 -0.06176 2.58765 62 -0.07059 2.84643 63 -0.07909 3.10521 64 -0.08697 3.36397 65 -0.09387 3.62270 66 -0.09942 3.88129 67 -0.10335 4.13933 68 -0.10564 4.39523 69 -0.10676 4.64755 70 -0.10737 4.90093 71 -0.10778 5.15778 72 -0.10810 5.41593 73 -0.10834 5.67458 74 -0.10852 5.93331 75 -0.10862 6.19192 76 -0.10867 6.44915 -------------------------------------------------------------------------- Total number of points: 75 Total number of gradient calculations: 76 Total number of Hessian calculations: 76 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.689467 1.136548 -0.426376 2 6 0 0.838730 0.674359 -1.568480 3 6 0 0.838965 -0.674430 -1.568407 4 6 0 1.689872 -1.136200 -0.426262 5 1 0 0.334970 1.380140 -2.229322 6 1 0 0.335448 -1.380458 -2.229172 7 8 0 2.008185 2.223457 0.018353 8 8 0 2.008989 -2.222951 0.018571 9 8 0 2.197121 0.000298 0.234882 10 6 0 -1.950727 1.409012 0.676239 11 6 0 -2.737310 0.760409 -0.399409 12 6 0 -2.736753 -0.761393 -0.399368 13 6 0 -1.950281 -1.409363 0.676743 14 6 0 -1.271241 -0.724088 1.609920 15 6 0 -1.271401 0.724287 1.609611 16 1 0 -1.961765 2.510323 0.668306 17 1 0 -3.798893 1.126375 -0.323481 18 1 0 -3.798115 -1.128117 -0.324052 19 1 0 -1.961060 -2.510679 0.669269 20 1 0 -0.697940 -1.230992 2.401108 21 1 0 -0.698095 1.231655 2.400498 22 1 0 -2.344791 -1.128688 -1.388626 23 1 0 -2.346208 1.127921 -1.388921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497255 0.000000 3 C 2.303743 1.348789 0.000000 4 C 2.272748 2.303742 1.497255 0.000000 5 H 2.268174 1.090236 2.216321 3.379165 0.000000 6 H 3.379165 2.216321 1.090236 2.268174 2.760598 7 O 1.216856 2.507064 3.504660 3.403866 2.926239 8 O 3.403866 3.504659 2.507064 1.216856 4.564825 9 O 1.409269 2.356204 2.356204 1.409269 3.382879 10 C 3.813267 3.655071 4.142650 4.576853 3.696962 11 C 4.442810 3.763268 4.026793 4.816408 3.629263 12 C 4.816049 4.026448 3.762974 4.442546 4.167779 13 C 4.576713 4.142644 3.655232 3.813391 4.631297 14 C 4.046512 4.063232 3.815390 3.617190 4.663419 15 C 3.616896 3.815155 4.063232 4.046644 4.212835 16 H 4.051800 4.027002 4.794750 5.275383 3.866336 17 H 5.489334 4.823058 5.128593 5.937706 4.559106 18 H 5.937401 5.128143 4.822526 5.488945 5.196518 19 H 5.275325 4.794873 4.027300 4.051998 5.367686 20 H 4.393134 4.663619 4.292888 3.701979 5.415330 21 H 3.701447 4.292457 4.663467 4.393142 4.745998 22 H 4.725723 3.663077 3.221021 4.147857 3.765914 23 H 4.148884 3.222078 3.664152 4.726828 2.821100 6 7 8 9 10 6 H 0.000000 7 O 4.564825 0.000000 8 O 2.926241 4.446408 0.000000 9 O 3.382880 2.241655 2.241655 0.000000 10 C 4.631323 4.095012 5.413228 4.402716 0.000000 11 C 4.168115 4.983448 5.621609 5.032762 1.482031 12 C 3.629028 5.621233 4.983261 5.032450 2.546650 13 C 3.697261 5.412977 4.095233 4.402650 2.818376 14 C 4.213182 4.687830 3.941940 3.800658 2.425610 15 C 4.663493 3.941484 4.688131 3.800616 1.342206 16 H 5.367564 4.033018 6.212320 4.876926 1.101394 17 H 5.196984 5.919679 6.713157 6.126336 2.120151 18 H 4.558454 6.712928 5.919333 6.126057 3.294001 19 H 3.866822 6.212137 4.033297 4.876901 3.919711 20 H 4.746549 4.993381 3.740044 3.819684 3.393269 21 H 5.415274 3.739282 4.993614 3.819477 2.138600 22 H 2.820211 5.671409 4.704574 4.953721 3.295281 23 H 3.766864 4.705461 5.672487 4.954806 2.121392 11 12 13 14 15 11 C 0.000000 12 C 1.521802 0.000000 13 C 2.546650 1.482032 0.000000 14 C 2.896635 2.487239 1.342206 0.000000 15 C 2.487238 2.896636 2.425610 1.448375 0.000000 16 H 2.191731 3.527699 3.919712 3.438732 2.133678 17 H 1.125458 2.167387 3.293597 3.681206 3.207294 18 H 2.167375 1.125454 2.120183 3.207581 3.681675 19 H 3.527698 2.191731 1.101394 2.133678 3.438732 20 H 3.995948 3.495705 2.138600 1.100729 2.185965 21 H 3.495704 3.995950 3.393270 2.185965 1.100729 22 H 2.168250 1.125687 2.121360 3.210529 3.684442 23 H 1.125682 2.168236 3.295684 3.684907 3.210814 16 17 18 19 20 16 H 0.000000 17 H 2.504794 0.000000 18 H 4.194663 2.254492 0.000000 19 H 5.021002 4.194203 2.504582 0.000000 20 H 4.312458 4.753575 4.128942 2.496466 0.000000 21 H 2.496465 4.128691 4.754137 4.312459 2.462648 22 H 4.197628 2.886911 1.801518 2.508402 4.133361 23 H 2.508190 1.801516 2.886466 4.198082 4.758737 21 22 23 21 H 0.000000 22 H 4.758182 0.000000 23 H 4.133610 2.256610 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1237521 0.6173396 0.5227895 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55634 -1.45924 -1.42799 -1.38946 -1.27613 Alpha occ. eigenvalues -- -1.16899 -1.16829 -0.98592 -0.88891 -0.84602 Alpha occ. eigenvalues -- -0.84011 -0.83663 -0.68996 -0.65156 -0.64936 Alpha occ. eigenvalues -- -0.64567 -0.61608 -0.60836 -0.58727 -0.56860 Alpha occ. eigenvalues -- -0.56457 -0.56035 -0.55924 -0.52130 -0.49997 Alpha occ. eigenvalues -- -0.47196 -0.46954 -0.44742 -0.43949 -0.43856 Alpha occ. eigenvalues -- -0.43632 -0.42923 -0.42798 -0.33085 Alpha virt. eigenvalues -- -0.05385 0.00699 0.04010 0.04022 0.04968 Alpha virt. eigenvalues -- 0.06820 0.07368 0.08636 0.12447 0.12967 Alpha virt. eigenvalues -- 0.13145 0.13258 0.13438 0.13815 0.14855 Alpha virt. eigenvalues -- 0.15354 0.15407 0.16335 0.16596 0.16963 Alpha virt. eigenvalues -- 0.18170 0.18313 0.18432 0.20521 0.20625 Alpha virt. eigenvalues -- 0.21271 0.21518 0.21733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.682703 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149938 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.682704 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.811619 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811619 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.229970 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.229969 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.252228 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164220 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.128761 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.128755 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.164219 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140104 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.140110 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.872635 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.907946 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907949 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.872634 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862250 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862248 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.923743 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.923731 Mulliken atomic charges: 1 1 C 0.317297 2 C -0.149938 3 C -0.149944 4 C 0.317296 5 H 0.188381 6 H 0.188381 7 O -0.229970 8 O -0.229969 9 O -0.252228 10 C -0.164220 11 C -0.128761 12 C -0.128755 13 C -0.164219 14 C -0.140104 15 C -0.140110 16 H 0.127365 17 H 0.092054 18 H 0.092051 19 H 0.127366 20 H 0.137750 21 H 0.137752 22 H 0.076257 23 H 0.076269 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.317297 2 C 0.038444 3 C 0.038436 4 C 0.317296 7 O -0.229970 8 O -0.229969 9 O -0.252228 10 C -0.036854 11 C 0.039561 12 C 0.039552 13 C -0.036853 14 C -0.002354 15 C -0.002358 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.089033 2 C -0.215704 3 C -0.215718 4 C 1.089037 5 H 0.193233 6 H 0.193237 7 O -0.665421 8 O -0.665425 9 O -0.820070 10 C -0.116911 11 C -0.041606 12 C -0.041585 13 C -0.116916 14 C -0.120900 15 C -0.120917 16 H 0.107335 17 H 0.039620 18 H 0.039620 19 H 0.107336 20 H 0.122965 21 H 0.122967 22 H 0.018390 23 H 0.018417 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.089033 2 C -0.022471 3 C -0.022481 4 C 1.089037 5 H 0.000000 6 H 0.000000 7 O -0.665421 8 O -0.665425 9 O -0.820070 10 C -0.009575 11 C 0.016431 12 C 0.016426 13 C -0.009580 14 C 0.002065 15 C 0.002050 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0611 Y= -0.0007 Z= -3.7367 Tot= 4.8304 N-N= 4.430803404337D+02 E-N=-7.888033927799D+02 KE=-4.662657104603D+01 Exact polarizability: 55.991 -0.010 130.652 31.034 0.001 72.644 Approx polarizability: 41.158 -0.010 113.827 26.293 0.001 57.668 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350649 -0.000002704 -0.000186484 2 6 0.000589062 0.000002341 -0.000353075 3 6 0.000588914 -0.000002141 -0.000352992 4 6 0.000350454 0.000002777 -0.000186394 5 1 0.000064452 -0.000002373 -0.000035657 6 1 0.000064415 0.000002390 -0.000035648 7 8 0.000372035 -0.000002175 -0.000182149 8 8 0.000371609 0.000002233 -0.000181957 9 8 0.000261779 0.000000005 -0.000102884 10 6 -0.000459980 -0.000005165 0.000250868 11 6 -0.000298484 0.000001971 0.000133389 12 6 -0.000296920 -0.000002216 0.000132342 13 6 -0.000460414 0.000005084 0.000251128 14 6 -0.000611013 -0.000003047 0.000353171 15 6 -0.000610430 0.000002957 0.000352740 16 1 -0.000038131 -0.000000345 0.000020447 17 1 -0.000022840 -0.000000914 -0.000002058 18 1 -0.000022515 0.000000756 -0.000002484 19 1 -0.000038235 0.000000339 0.000020520 20 1 -0.000062950 0.000000906 0.000034609 21 1 -0.000062786 -0.000000890 0.000034546 22 1 -0.000014130 0.000000622 0.000019072 23 1 -0.000014540 -0.000000412 0.000018952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611013 RMS 0.000224083 This type of calculation cannot be archived. IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 3 minutes 5.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 20:44:56 2011.