Entering Link 1 = C:\G09W\l1.exe PID= 2284. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Feb-2013 ****************************************** %mem=2GB %chk=\\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\exo endo\exo\exo_irc.chk ----------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) am1 geom=connectivity ----------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.30651 -0.69847 -0.66355 C 1.37048 -1.35542 0.13428 C 1.37083 1.35563 0.13415 C 2.30671 0.69827 -0.66359 H 2.91475 -1.25488 -1.39107 H 2.91516 1.25445 -1.39116 C 0.966 -0.76079 1.43898 H -0.04465 -1.14573 1.74526 H 1.69319 -1.13026 2.21548 C 0.96598 0.76128 1.43884 H -0.04484 1.14618 1.74464 H 1.69286 1.13092 2.21554 H 1.2121 2.44145 0.03052 H 1.21153 -2.44123 0.03087 O -2.07725 -0.00027 0.2741 C -0.29217 0.70513 -1.09971 C -0.29197 -0.70499 -1.09982 C -1.42528 1.13975 -0.23834 O -1.88641 2.21867 0.0978 C -1.425 -1.13991 -0.23844 O -1.88567 -2.21893 0.09801 H 0.06589 1.34719 -1.90797 H 0.06619 -1.34679 -1.90825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306506 -0.698465 -0.663545 2 6 0 1.370479 -1.355418 0.134284 3 6 0 1.370830 1.355628 0.134146 4 6 0 2.306709 0.698268 -0.663592 5 1 0 2.914754 -1.254883 -1.391066 6 1 0 2.915157 1.254451 -1.391162 7 6 0 0.966002 -0.760793 1.438980 8 1 0 -0.044651 -1.145730 1.745261 9 1 0 1.693194 -1.130260 2.215479 10 6 0 0.965982 0.761282 1.438844 11 1 0 -0.044837 1.146175 1.744640 12 1 0 1.692860 1.130918 2.215542 13 1 0 1.212095 2.441446 0.030516 14 1 0 1.211533 -2.441228 0.030874 15 8 0 -2.077252 -0.000269 0.274100 16 6 0 -0.292167 0.705132 -1.099708 17 6 0 -0.291966 -0.704992 -1.099823 18 6 0 -1.425284 1.139751 -0.238341 19 8 0 -1.886412 2.218671 0.097803 20 6 0 -1.425004 -1.139906 -0.238438 21 8 0 -1.885674 -2.218927 0.098011 22 1 0 0.065886 1.347186 -1.907974 23 1 0 0.066189 -1.346785 -1.908251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394369 0.000000 3 C 2.393971 2.711046 0.000000 4 C 1.396733 2.393900 1.394409 0.000000 5 H 1.099479 2.172921 3.394811 2.171114 0.000000 6 H 2.171120 3.394765 2.172958 1.099503 2.509334 7 C 2.494283 1.489769 2.519070 2.889146 3.471443 8 H 3.395634 2.154486 3.294855 3.838202 4.313530 9 H 2.975127 2.118068 3.258144 3.465395 3.809843 10 C 2.889274 2.519110 1.489760 2.494345 3.983845 11 H 3.838081 3.294592 2.154455 3.395581 4.935272 12 H 3.465883 3.258440 2.118114 2.975468 4.493628 13 H 3.396836 3.801583 1.102242 2.172242 4.310776 14 H 2.172189 1.102244 3.801599 3.396782 2.516007 15 O 4.536958 3.707132 3.707737 4.537217 5.409894 16 C 2.985536 2.921129 2.170507 2.635223 3.769733 17 C 2.634851 2.170207 2.921254 2.985389 3.266536 18 C 4.181638 3.765768 2.829064 3.781999 5.089104 19 O 5.164290 4.835575 3.369835 4.524777 6.110115 20 C 3.781501 2.828443 3.766058 4.181545 4.491689 21 O 4.523952 3.368901 4.835656 5.163927 5.117699 22 H 3.279279 3.629993 2.423469 2.644025 3.892815 23 H 2.643602 2.423468 3.629946 3.278925 2.896593 6 7 8 9 10 6 H 0.000000 7 C 3.983732 0.000000 8 H 4.935431 1.124012 0.000000 9 H 4.493095 1.126173 1.800403 0.000000 10 C 3.471517 1.522075 2.179900 2.170237 0.000000 11 H 4.313530 2.179851 2.291905 2.902516 1.124015 12 H 3.810195 2.170240 2.902281 2.261178 1.126163 13 H 2.516058 3.506946 4.169843 4.214570 2.206108 14 H 4.310750 2.206107 2.489063 2.592901 3.506957 15 O 5.410320 3.346153 2.758235 4.388860 3.346321 16 C 3.267051 3.190119 3.403058 4.277942 2.833785 17 C 3.769607 2.833923 2.889622 3.887537 3.190176 18 C 4.492391 3.484784 3.326296 4.571552 2.945223 19 O 5.118770 4.337306 4.174374 5.339801 3.472539 20 C 5.089078 2.945228 2.416706 3.967992 3.484911 21 O 6.109826 3.472234 2.693427 4.298507 4.337213 22 H 2.897247 4.056585 4.424135 5.078261 3.514918 23 H 3.892355 3.515253 3.660718 4.438376 4.056676 11 12 13 14 15 11 H 0.000000 12 H 1.800437 0.000000 13 H 2.489142 2.592867 0.000000 14 H 4.169523 4.214816 4.882674 0.000000 15 O 2.758176 4.388909 4.103792 4.102871 0.000000 16 C 2.888946 3.887481 2.560273 3.665912 2.360396 17 C 3.402773 4.278054 3.666052 2.559981 2.360412 18 C 2.416172 3.967927 2.953381 4.455187 1.409718 19 O 2.693273 4.298746 3.107234 5.596106 2.234098 20 C 3.326203 4.571623 4.455638 2.952507 1.409573 21 O 4.174204 5.339598 5.596410 3.105900 2.233865 22 H 3.659816 4.438153 2.503786 4.407235 3.342173 23 H 4.423888 5.078458 4.407109 2.503962 3.342170 16 17 18 19 20 16 C 0.000000 17 C 1.410124 0.000000 18 C 1.488221 2.330158 0.000000 19 O 2.503288 3.538979 1.220533 0.000000 20 C 2.330080 1.488257 2.279657 3.406757 0.000000 21 O 3.538915 2.503340 3.406730 4.437598 1.220533 22 H 1.092579 2.234413 2.248175 2.931569 3.346002 23 H 2.234396 1.092579 3.346035 4.533142 2.248273 21 22 23 21 O 0.000000 22 H 4.533180 0.000000 23 H 2.931806 2.693971 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200681 0.8808243 0.6753902 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5564815864 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504198154246E-01 A.U. after 17 cycles Convg = 0.3463D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.30D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.76D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55554 -1.45667 -1.44457 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97163 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83226 -0.81028 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04044 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148927 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080721 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080659 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149016 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859926 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859929 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 C 4.151515 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892498 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897109 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151501 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892520 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897099 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861878 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264537 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205290 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205093 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677288 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263230 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677324 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263282 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829384 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829387 Mulliken atomic charges: 1 1 C -0.148927 2 C -0.080721 3 C -0.080659 4 C -0.149016 5 H 0.140074 6 H 0.140071 7 C -0.151515 8 H 0.107502 9 H 0.102891 10 C -0.151501 11 H 0.107480 12 H 0.102901 13 H 0.138113 14 H 0.138122 15 O -0.264537 16 C -0.205290 17 C -0.205093 18 C 0.322712 19 O -0.263230 20 C 0.322676 21 O -0.263282 22 H 0.170616 23 H 0.170613 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008854 2 C 0.057401 3 C 0.057454 4 C -0.008944 7 C 0.058878 10 C 0.058880 15 O -0.264537 16 C -0.034674 17 C -0.034480 18 C 0.322712 19 O -0.263230 20 C 0.322676 21 O -0.263282 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.156931 2 C -0.119553 3 C -0.119142 4 C -0.157270 5 H 0.140649 6 H 0.140640 7 C -0.063168 8 H 0.057120 9 H 0.058130 10 C -0.063193 11 H 0.057094 12 H 0.058151 13 H 0.098338 14 H 0.098384 15 O -0.819639 16 C -0.136390 17 C -0.135791 18 C 1.155179 19 O -0.718208 20 C 1.154868 21 O -0.718152 22 H 0.094450 23 H 0.094415 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016282 2 C -0.021169 3 C -0.020804 4 C -0.016630 5 H 0.000000 6 H 0.000000 7 C 0.052082 8 H 0.000000 9 H 0.000000 10 C 0.052052 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.819639 16 C -0.041940 17 C -0.041375 18 C 1.155179 19 O -0.718208 20 C 1.154868 21 O -0.718152 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= 5.2721 Y= 0.0008 Z= -1.7785 Tot= 5.5640 N-N= 4.705564815864D+02 E-N=-8.432647234762D+02 KE=-4.715035847024D+01 Exact polarizability: 112.813 -0.008 122.738 -7.066 -0.002 70.266 Approx polarizability: 87.615 -0.012 117.865 -8.104 -0.002 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021511 0.000010877 -0.000013748 2 6 -0.000026711 -0.000000277 0.000008425 3 6 -0.000000117 -0.000038239 -0.000025294 4 6 -0.000010400 0.000041931 -0.000003184 5 1 0.000007252 -0.000002116 -0.000004412 6 1 -0.000003392 -0.000004738 0.000007311 7 6 0.000003443 -0.000017787 0.000008771 8 1 -0.000008646 0.000004492 -0.000008403 9 1 0.000001428 0.000002217 -0.000000701 10 6 -0.000005371 0.000004785 -0.000003068 11 1 -0.000002348 0.000003080 0.000002500 12 1 0.000002285 -0.000000041 -0.000000234 13 1 0.000001368 -0.000000272 0.000004593 14 1 -0.000003148 -0.000004513 0.000007202 15 8 0.000015197 0.000098522 -0.000017705 16 6 0.000000947 0.000017651 0.000019063 17 6 -0.000048688 0.000000010 0.000039659 18 6 0.000001752 -0.000056630 -0.000016236 19 8 0.000002963 -0.000030217 0.000012269 20 6 0.000049071 -0.000003634 -0.000007779 21 8 -0.000000823 -0.000021557 -0.000007754 22 1 0.000003131 -0.000004905 -0.000001438 23 1 -0.000000704 0.000001362 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098522 RMS 0.000020476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2654 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374226 -0.693553 -0.658252 2 6 0 1.418622 -1.351480 0.133788 3 6 0 1.418976 1.351709 0.133658 4 6 0 2.374426 0.693369 -0.658300 5 1 0 2.989267 -1.257669 -1.374033 6 1 0 2.989663 1.257250 -1.374134 7 6 0 1.031164 -0.760854 1.446925 8 1 0 0.021170 -1.145072 1.757196 9 1 0 1.761603 -1.131627 2.219001 10 6 0 1.031144 0.761357 1.446793 11 1 0 0.020982 1.145531 1.756580 12 1 0 1.761270 1.132295 2.219072 13 1 0 1.275132 2.440466 0.035647 14 1 0 1.274581 -2.440236 0.036009 15 8 0 -2.011707 -0.000261 0.280475 16 6 0 -0.214182 0.711754 -1.079773 17 6 0 -0.213978 -0.711602 -1.079882 18 6 0 -1.359411 1.139745 -0.231066 19 8 0 -1.821803 2.218467 0.105473 20 6 0 -1.359134 -1.139886 -0.231162 21 8 0 -1.821066 -2.218710 0.105682 22 1 0 0.115904 1.341044 -1.911381 23 1 0 0.116211 -1.340634 -1.911646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404770 0.000000 3 C 2.392221 2.703190 0.000000 4 C 1.386922 2.392149 1.404810 0.000000 5 H 1.099474 2.179278 3.398205 2.167223 0.000000 6 H 2.167228 3.398157 2.179315 1.099498 2.514919 7 C 2.498023 1.491070 2.517537 2.889825 3.469697 8 H 3.402225 2.151960 3.289933 3.840873 4.315886 9 H 2.974190 2.124637 3.260830 3.461939 3.799071 10 C 2.889956 2.517578 1.491058 2.498088 3.983437 11 H 3.840755 3.289668 2.151923 3.402174 4.938301 12 H 3.462431 3.261128 2.124679 2.974539 4.486681 13 H 3.392872 3.795930 1.102583 2.177695 4.312964 14 H 2.177641 1.102586 3.795949 3.392816 2.515319 15 O 4.538532 3.689779 3.690389 4.538787 5.415553 16 C 2.975302 2.897536 2.132877 2.622760 3.771909 17 C 2.622384 2.132563 2.897667 2.975149 3.262743 18 C 4.181329 3.749238 2.810229 3.784616 5.095583 19 O 5.164281 4.821378 3.354805 4.529637 6.117095 20 C 3.784124 2.809606 3.749538 4.181236 4.497623 21 O 4.528817 3.353872 4.821468 5.163916 5.123715 22 H 3.287846 3.623462 2.424932 2.662821 3.911299 23 H 2.662394 2.424911 3.623421 3.287488 2.924099 6 7 8 9 10 6 H 0.000000 7 C 3.983320 0.000000 8 H 4.938454 1.124268 0.000000 9 H 4.486143 1.125663 1.800709 0.000000 10 C 3.469774 1.522211 2.179649 2.171006 0.000000 11 H 4.315891 2.179600 2.290603 2.903282 1.124271 12 H 3.799433 2.171009 2.903047 2.263922 1.125653 13 H 2.515373 3.507090 4.170401 4.214682 2.206869 14 H 4.312935 2.206866 2.492182 2.591352 3.507102 15 O 5.415974 3.346367 2.761139 4.390415 3.346536 16 C 3.263256 3.178626 3.398762 4.264234 2.817238 17 C 3.771774 2.817367 2.879619 3.868071 3.178682 18 C 4.498317 3.484648 3.328600 4.571946 2.945019 19 O 5.124782 4.337657 4.175899 5.341436 3.472984 20 C 5.095555 2.945023 2.420503 3.967665 3.484779 21 O 6.116802 3.472678 2.697041 4.299231 4.337566 22 H 2.924747 4.066189 4.432630 5.087483 3.528602 23 H 3.910837 3.528921 3.675280 4.451207 4.066273 11 12 13 14 15 11 H 0.000000 12 H 1.800743 0.000000 13 H 2.492260 2.591329 0.000000 14 H 4.170083 4.214927 4.880702 0.000000 15 O 2.761078 4.390467 4.101269 4.100357 0.000000 16 C 2.878952 3.868028 2.539816 3.660112 2.363966 17 C 3.398480 4.264348 3.660245 2.539526 2.363981 18 C 2.419970 3.967604 2.950225 4.452583 1.409531 19 O 2.696888 4.299475 3.105667 5.594277 2.233707 20 C 3.328508 4.572021 4.453029 2.949363 1.409386 21 O 4.175731 5.341235 5.594576 3.104345 2.233475 22 H 3.674395 4.451005 2.518622 4.408280 3.336175 23 H 4.432377 5.087674 4.408148 2.518790 3.336170 16 17 18 19 20 16 C 0.000000 17 C 1.423356 0.000000 18 C 1.488297 2.336662 0.000000 19 O 2.501887 3.546192 1.220945 0.000000 20 C 2.336583 1.488333 2.279630 3.406746 0.000000 21 O 3.546124 2.501933 3.406720 4.437177 1.220945 22 H 1.093863 2.239100 2.245114 2.931260 3.339743 23 H 2.239078 1.093864 3.339774 4.526795 2.245211 21 22 23 21 O 0.000000 22 H 4.526836 0.000000 23 H 2.931497 2.681678 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2225074 0.8831030 0.6764295 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7768943403 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513526403477E-01 A.U. after 14 cycles Convg = 0.3803D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.92D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.96D-02 Max=3.12D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.50D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.79D-03 Max=4.75D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.76D-04 Max=6.38D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.08D-05 Max=1.08D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.54D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.15D-06 Max=2.20D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.02D-07 Max=2.30D-06 LinEq1: Iter= 9 NonCon= 9 RMS=5.06D-08 Max=5.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.64D-09 Max=7.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 102.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001913735 0.002721312 -0.001672019 2 6 -0.010379271 0.002192324 -0.004920015 3 6 -0.010350885 -0.002227907 -0.004948897 4 6 0.001880109 -0.002669292 -0.001661652 5 1 0.000457544 -0.000107744 0.000554520 6 1 0.000446670 0.000100869 0.000565974 7 6 0.000223857 -0.000085350 0.000162133 8 1 0.000048441 0.000043872 0.000175423 9 1 0.000144719 -0.000055822 -0.000206735 10 6 0.000215491 0.000072072 0.000152414 11 1 0.000054671 -0.000036323 0.000186540 12 1 0.000145634 0.000057792 -0.000205886 13 1 -0.000009954 -0.000091030 -0.000069819 14 1 -0.000013973 0.000086336 -0.000067041 15 8 0.000496404 0.000099105 -0.001057022 16 6 0.008071151 0.004825821 0.007000724 17 6 0.008023365 -0.004809542 0.007024978 18 6 0.000337064 -0.000002898 -0.000200431 19 8 -0.000200942 -0.000267100 -0.000058338 20 6 0.000382979 -0.000057327 -0.000191961 21 8 -0.000205789 0.000214816 -0.000077910 22 1 -0.000838738 -0.000572742 -0.000243611 23 1 -0.000842282 0.000568758 -0.000241371 ------------------------------------------------------------------- Cartesian Forces: Max 0.010379271 RMS 0.002900468 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 = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 0.26537 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377208 -0.688915 -0.660839 2 6 0 1.401742 -1.347748 0.125611 3 6 0 1.402088 1.347952 0.125467 4 6 0 2.377381 0.688765 -0.660889 5 1 0 2.999219 -1.260633 -1.364097 6 1 0 2.999569 1.260249 -1.364183 7 6 0 1.031506 -0.760941 1.447156 8 1 0 0.021951 -1.144239 1.760817 9 1 0 1.764613 -1.132979 2.215193 10 6 0 1.031492 0.761430 1.447017 11 1 0 0.021837 1.144773 1.760311 12 1 0 1.764336 1.133633 2.215224 13 1 0 1.274838 2.439730 0.034249 14 1 0 1.274272 -2.439525 0.034631 15 8 0 -2.011123 -0.000196 0.279205 16 6 0 -0.201117 0.718951 -1.067790 17 6 0 -0.200964 -0.718788 -1.067873 18 6 0 -1.358799 1.139697 -0.231510 19 8 0 -1.822103 2.218226 0.105444 20 6 0 -1.358498 -1.139874 -0.231564 21 8 0 -1.821371 -2.218514 0.105626 22 1 0 0.101508 1.334010 -1.921312 23 1 0 0.101754 -1.333645 -1.921514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415662 0.000000 3 C 2.391226 2.695700 0.000000 4 C 1.377680 2.391201 1.415655 0.000000 5 H 1.099241 2.186035 3.402108 2.163640 0.000000 6 H 2.163623 3.402085 2.186023 1.099242 2.520881 7 C 2.501947 1.492614 2.516271 2.890827 3.467668 8 H 3.408661 2.149218 3.284838 3.843516 4.317726 9 H 2.973890 2.131702 3.263954 3.459202 3.788385 10 C 2.890936 2.516313 1.492596 2.501992 3.982844 11 H 3.843455 3.284668 2.149207 3.408627 4.940921 12 H 3.459629 3.264231 2.131723 2.974182 4.479842 13 H 3.389216 3.790704 1.102947 2.182818 4.315268 14 H 2.182838 1.102952 3.790721 3.389218 2.514293 15 O 4.540425 3.672483 3.673029 4.540639 5.421500 16 C 2.965713 2.874824 2.095179 2.610581 3.774745 17 C 2.610276 2.094914 2.874935 2.965587 3.259220 18 C 4.181613 3.733029 2.791649 3.787710 5.102613 19 O 5.164578 4.807261 3.339639 4.534554 6.124309 20 C 3.787234 2.791005 3.733308 4.181511 4.504099 21 O 4.533785 3.338726 4.807365 5.164236 5.129884 22 H 3.295425 3.615567 2.425079 2.680411 3.929298 23 H 2.680049 2.425054 3.615517 3.295117 2.951499 6 7 8 9 10 6 H 0.000000 7 C 3.982726 0.000000 8 H 4.940991 1.124501 0.000000 9 H 4.479351 1.125050 1.800959 0.000000 10 C 3.467707 1.522371 2.179270 2.171715 0.000000 11 H 4.317718 2.179276 2.289012 2.903849 1.124503 12 H 3.788666 2.171722 2.903634 2.266611 1.125050 13 H 2.514256 3.507108 4.170803 4.214337 2.207220 14 H 4.315281 2.207216 2.495153 2.588889 3.507120 15 O 5.421852 3.346705 2.763584 4.391745 3.346843 16 C 3.259639 3.167711 3.394445 4.251084 2.800962 17 C 3.774626 2.801095 2.869179 3.848840 3.167754 18 C 4.504759 3.484811 3.330496 4.572430 2.945171 19 O 5.130891 4.338054 4.176957 5.342860 3.473482 20 C 5.102565 2.945133 2.423889 3.967428 3.484916 21 O 6.124017 3.473201 2.700288 4.299760 4.337997 22 H 2.952049 4.074345 4.439157 5.095353 3.540954 23 H 3.928897 3.541237 3.688062 4.462926 4.074402 11 12 13 14 15 11 H 0.000000 12 H 1.800936 0.000000 13 H 2.495238 2.588851 0.000000 14 H 4.170582 4.214570 4.879254 0.000000 15 O 2.763612 4.391790 4.100095 4.099263 0.000000 16 C 2.868657 3.848786 2.520718 3.656237 2.368056 17 C 3.394279 4.251188 3.656351 2.520470 2.368052 18 C 2.423538 3.967433 2.949027 4.451373 1.409153 19 O 2.700186 4.300007 3.105669 5.593496 2.233231 20 C 3.330541 4.572494 4.451818 2.948123 1.409138 21 O 4.176972 5.342713 5.593821 3.104334 2.233174 22 H 3.687344 4.462743 2.534470 4.409155 3.329503 23 H 4.439006 5.095511 4.409024 2.534614 3.329490 16 17 18 19 20 16 C 0.000000 17 C 1.437739 0.000000 18 C 1.488831 2.343939 0.000000 19 O 2.500380 3.553986 1.221235 0.000000 20 C 2.343936 1.488829 2.279571 3.406662 0.000000 21 O 3.553987 2.500399 3.406642 4.436740 1.221233 22 H 1.094705 2.243619 2.241804 2.930846 3.332712 23 H 2.243596 1.094710 3.332679 4.519466 2.241833 21 22 23 21 O 0.000000 22 H 4.519554 0.000000 23 H 2.930990 2.667655 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2247965 0.8852562 0.6773647 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9838124450 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.541930106949E-01 A.U. after 14 cycles Convg = 0.3809D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=2.47D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.01D-03 Max=1.01D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.27D-03 Max=3.56D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.86D-04 Max=6.51D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.38D-05 Max=9.60D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.25D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.01D-06 Max=2.04D-05 LinEq1: Iter= 8 NonCon= 53 RMS=2.87D-07 Max=2.25D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.91D-08 Max=5.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.35D-09 Max=6.99D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 101.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003306284 0.004536520 -0.002931180 2 6 -0.020265387 0.004689251 -0.010323887 3 6 -0.020274347 -0.004689873 -0.010322864 4 6 0.003297089 -0.004529105 -0.002933963 5 1 0.000972246 -0.000271007 0.001100220 6 1 0.000970907 0.000272124 0.001099815 7 6 0.000346178 -0.000096684 0.000173572 8 1 0.000102703 0.000089600 0.000394914 9 1 0.000316232 -0.000145404 -0.000438480 10 6 0.000352302 0.000092210 0.000177022 11 1 0.000104362 -0.000088767 0.000397205 12 1 0.000318548 0.000144010 -0.000439438 13 1 -0.000038363 -0.000167050 -0.000154362 14 1 -0.000036994 0.000166538 -0.000154199 15 8 0.000930885 0.000015100 -0.002174820 16 6 0.016041589 0.008506181 0.014363615 17 6 0.016031737 -0.008507241 0.014376877 18 6 0.000745778 0.000082667 -0.000311333 19 8 -0.000495949 -0.000449593 -0.000134099 20 6 0.000741226 -0.000082861 -0.000292141 21 8 -0.000499502 0.000435685 -0.000145965 22 1 -0.001483325 -0.000923742 -0.000664312 23 1 -0.001484198 0.000921439 -0.000662197 ------------------------------------------------------------------- Cartesian Forces: Max 0.020274347 RMS 0.005712583 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.53064 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379885 -0.685103 -0.663205 2 6 0 1.384925 -1.343814 0.116984 3 6 0 1.385263 1.344018 0.116842 4 6 0 2.380052 0.684958 -0.663257 5 1 0 3.009352 -1.263769 -1.353520 6 1 0 3.009692 1.263394 -1.353610 7 6 0 1.031770 -0.761004 1.447203 8 1 0 0.022907 -1.143392 1.764762 9 1 0 1.767905 -1.134507 2.210712 10 6 0 1.031760 0.761490 1.447068 11 1 0 0.022804 1.143932 1.764275 12 1 0 1.767648 1.135148 2.210737 13 1 0 1.274295 2.438603 0.032700 14 1 0 1.273742 -2.438401 0.033083 15 8 0 -2.010567 -0.000189 0.277815 16 6 0 -0.187858 0.725757 -1.055627 17 6 0 -0.187710 -0.725596 -1.055700 18 6 0 -1.358128 1.139718 -0.231707 19 8 0 -1.822443 2.217970 0.105351 20 6 0 -1.357831 -1.139895 -0.231748 21 8 0 -1.821713 -2.218263 0.105528 22 1 0 0.088114 1.326422 -1.929589 23 1 0 0.088353 -1.326074 -1.929769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425673 0.000000 3 C 2.390623 2.687832 0.000000 4 C 1.370061 2.390600 1.425664 0.000000 5 H 1.098917 2.192614 3.405904 2.161023 0.000000 6 H 2.161008 3.405884 2.192600 1.098919 2.527163 7 C 2.505394 1.494613 2.515142 2.891835 3.465206 8 H 3.414733 2.147192 3.280071 3.846332 4.319379 9 H 2.972521 2.138733 3.267077 3.456135 3.776460 10 C 2.891941 2.515184 1.494591 2.505437 3.981939 11 H 3.846278 3.279911 2.147176 3.414701 4.943394 12 H 3.456544 3.267344 2.138748 2.972802 4.472199 13 H 3.385875 3.784973 1.103409 2.186853 4.317359 14 H 2.186876 1.103414 3.784990 3.385880 2.512921 15 O 4.542103 3.655210 3.655745 4.542310 5.427475 16 C 2.955981 2.851628 2.057095 2.598033 3.777447 17 C 2.597737 2.056833 2.851737 2.955854 3.255693 18 C 4.181973 3.716699 2.772980 3.790386 5.109804 19 O 5.165081 4.793083 3.324651 4.538925 6.131644 20 C 3.789922 2.772346 3.716975 4.181872 4.510655 21 O 4.538167 3.323750 4.793190 5.164741 5.136056 22 H 3.301844 3.605598 2.422971 2.695933 3.946464 23 H 2.695579 2.422934 3.605549 3.301542 2.977949 6 7 8 9 10 6 H 0.000000 7 C 3.981823 0.000000 8 H 4.943455 1.124664 0.000000 9 H 4.471728 1.124430 1.801102 0.000000 10 C 3.465244 1.522494 2.178828 2.172525 0.000000 11 H 4.319372 2.178837 2.287324 2.904473 1.124667 12 H 3.776730 2.172532 2.904267 2.269655 1.124430 13 H 2.512881 3.506726 4.170935 4.213609 2.207253 14 H 4.317375 2.207249 2.498069 2.585808 3.506738 15 O 5.427816 3.346958 2.766395 4.393133 3.347098 16 C 3.256097 3.156281 3.390094 4.237282 2.784282 17 C 3.777328 2.784405 2.859007 3.828979 3.156324 18 C 4.511298 3.484695 3.332527 4.572700 2.944980 19 O 5.137052 4.338362 4.178243 5.344365 3.473904 20 C 5.109758 2.944933 2.427447 3.966845 3.484800 21 O 6.131353 3.473624 2.703891 4.300196 4.338314 22 H 2.978480 4.080510 4.444374 5.100976 3.551257 23 H 3.946077 3.551518 3.699624 4.472267 4.080559 11 12 13 14 15 11 H 0.000000 12 H 1.801079 0.000000 13 H 2.498150 2.585776 0.000000 14 H 4.170729 4.213832 4.877004 0.000000 15 O 2.766437 4.393187 4.098550 4.097738 0.000000 16 C 2.858513 3.828935 2.501237 3.651501 2.372201 17 C 3.389943 4.237382 3.651606 2.500998 2.372190 18 C 2.427125 3.966867 2.947314 4.449695 1.408786 19 O 2.703798 4.300454 3.105437 5.592260 2.232793 20 C 3.332585 4.572764 4.450131 2.946427 1.408775 21 O 4.178282 5.344230 5.592582 3.104118 2.232757 22 H 3.698946 4.472105 2.548441 4.408139 3.322197 23 H 4.444231 5.101121 4.408008 2.548569 3.322178 16 17 18 19 20 16 C 0.000000 17 C 1.451353 0.000000 18 C 1.489879 2.351221 0.000000 19 O 2.499287 3.561597 1.221402 0.000000 20 C 2.351227 1.489874 2.279613 3.406575 0.000000 21 O 3.561604 2.499294 3.406564 4.436233 1.221401 22 H 1.095796 2.247340 2.238141 2.930199 3.325077 23 H 2.247316 1.095801 3.325034 4.511441 2.238166 21 22 23 21 O 0.000000 22 H 4.511533 0.000000 23 H 2.930322 2.652496 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272424 0.8874950 0.6783063 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2115362478 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.587096705119E-01 A.U. after 13 cycles Convg = 0.9451D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.43D-01 Max=4.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.49D-02 Max=2.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.26D-03 Max=8.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.82D-03 Max=2.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.63D-04 Max=5.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=6.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.00D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.65D-06 Max=1.74D-05 LinEq1: Iter= 8 NonCon= 41 RMS=2.29D-07 Max=1.39D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.97D-08 Max=4.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=7.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004102129 0.005248642 -0.003699956 2 6 -0.028164382 0.006920049 -0.015130115 3 6 -0.028174163 -0.006917036 -0.015125005 4 6 0.004092871 -0.005243143 -0.003702989 5 1 0.001403868 -0.000422442 0.001589865 6 1 0.001402506 0.000423351 0.001589281 7 6 0.000337056 -0.000102839 -0.000103968 8 1 0.000155108 0.000126635 0.000586682 9 1 0.000486079 -0.000228655 -0.000703994 10 6 0.000343986 0.000098361 -0.000098380 11 1 0.000156308 -0.000126191 0.000588856 12 1 0.000488426 0.000227129 -0.000704428 13 1 -0.000101834 -0.000247000 -0.000234152 14 1 -0.000099773 0.000246817 -0.000233929 15 8 0.001229255 0.000010305 -0.003324600 16 6 0.022606649 0.011015554 0.020530961 17 6 0.022601353 -0.011019460 0.020546589 18 6 0.001224559 0.000111369 -0.000079496 19 8 -0.000802266 -0.000661977 -0.000292492 20 6 0.001216858 -0.000108799 -0.000063419 21 8 -0.000807138 0.000651635 -0.000302136 22 1 -0.001848530 -0.001249197 -0.000817961 23 1 -0.001848924 0.001246893 -0.000815215 ------------------------------------------------------------------- Cartesian Forces: Max 0.028174163 RMS 0.007991121 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.79593 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382198 -0.682094 -0.665298 2 6 0 1.368220 -1.339624 0.107868 3 6 0 1.368554 1.339830 0.107729 4 6 0 2.382360 0.681952 -0.665352 5 1 0 3.019584 -1.267053 -1.342335 6 1 0 3.019914 1.266683 -1.342428 7 6 0 1.031923 -0.761052 1.447009 8 1 0 0.024016 -1.142547 1.769000 9 1 0 1.771545 -1.136206 2.205408 10 6 0 1.031917 0.761535 1.446877 11 1 0 0.023920 1.143089 1.768527 12 1 0 1.771303 1.136838 2.205432 13 1 0 1.273284 2.437040 0.030920 14 1 0 1.272745 -2.436839 0.031304 15 8 0 -2.010044 -0.000185 0.276264 16 6 0 -0.174429 0.732031 -1.043229 17 6 0 -0.174283 -0.731873 -1.043293 18 6 0 -1.357319 1.139767 -0.231632 19 8 0 -1.822826 2.217670 0.105193 20 6 0 -1.357027 -1.139942 -0.231665 21 8 0 -1.822098 -2.217968 0.105366 22 1 0 0.076165 1.318403 -1.935955 23 1 0 0.076403 -1.318070 -1.936116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434672 0.000000 3 C 2.390236 2.679455 0.000000 4 C 1.364047 2.390213 1.434664 0.000000 5 H 1.098551 2.198945 3.409461 2.159394 0.000000 6 H 2.159380 3.409441 2.198931 1.098553 2.533736 7 C 2.508251 1.497044 2.514100 2.892751 3.462264 8 H 3.420358 2.145946 3.275638 3.849241 4.320803 9 H 2.969860 2.145629 3.270079 3.452544 3.763137 10 C 2.892855 2.514143 1.497019 2.508294 3.980665 11 H 3.849192 3.275484 2.145926 3.420329 4.945730 12 H 3.452941 3.270339 2.145640 2.970137 4.463580 13 H 3.382811 3.778641 1.104013 2.189789 4.319224 14 H 2.189811 1.104019 3.778658 3.382815 2.511320 15 O 4.543493 3.638010 3.638539 4.543695 5.433412 16 C 2.946001 2.827816 2.018643 2.585047 3.779883 17 C 2.584755 2.018379 2.827924 2.945873 3.252173 18 C 4.182253 3.700163 2.754192 3.792480 5.117003 19 O 5.165706 4.778821 3.309911 4.542659 6.139020 20 C 3.792027 2.753566 3.700439 4.182152 4.517130 21 O 4.541909 3.309022 4.778932 5.165366 5.142175 22 H 3.306713 3.593290 2.418135 2.708881 3.962409 23 H 2.708530 2.418083 3.593243 3.306413 3.002913 6 7 8 9 10 6 H 0.000000 7 C 3.980550 0.000000 8 H 4.945784 1.124764 0.000000 9 H 4.463121 1.123810 1.801208 0.000000 10 C 3.462302 1.522587 2.178338 2.173440 0.000000 11 H 4.320799 2.178347 2.285636 2.905209 1.124767 12 H 3.763403 2.173447 2.905010 2.273044 1.123810 13 H 2.511282 3.505903 4.170736 4.212452 2.206923 14 H 4.319238 2.206916 2.500821 2.582088 3.505915 15 O 5.433746 3.347107 2.769593 4.394605 3.347249 16 C 3.252568 3.144180 3.385565 4.222649 2.767086 17 C 3.779763 2.767199 2.849029 3.808384 3.144222 18 C 4.517759 3.484168 3.334602 4.572637 2.944300 19 O 5.143162 4.338531 4.179729 5.345923 3.474191 20 C 5.116957 2.944247 2.431038 3.965766 3.484275 21 O 6.138728 3.473910 2.707830 4.300541 4.338490 22 H 3.003433 4.084367 4.448111 5.103950 3.559090 23 H 3.962028 3.559329 3.709641 4.478705 4.084410 11 12 13 14 15 11 H 0.000000 12 H 1.801186 0.000000 13 H 2.500900 2.582064 0.000000 14 H 4.170539 4.212667 4.873879 0.000000 15 O 2.769645 4.394667 4.096401 4.095606 0.000000 16 C 2.848558 3.808351 2.481274 3.645637 2.376275 17 C 3.385424 4.222748 3.645736 2.481040 2.376260 18 C 2.430735 3.965800 2.944813 4.447301 1.408367 19 O 2.707744 4.300810 3.104760 5.590391 2.232308 20 C 3.334668 4.572703 4.447728 2.943942 1.408356 21 O 4.179783 5.345796 5.590709 3.103456 2.232283 22 H 3.708997 4.478566 2.559890 4.404970 3.314342 23 H 4.447970 5.104085 4.404839 2.560004 3.314319 16 17 18 19 20 16 C 0.000000 17 C 1.463904 0.000000 18 C 1.491364 2.358262 0.000000 19 O 2.498641 3.568826 1.221484 0.000000 20 C 2.358274 1.491356 2.279709 3.406465 0.000000 21 O 3.568834 2.498638 3.406460 4.435638 1.221483 22 H 1.097083 2.250156 2.234168 2.929357 3.316942 23 H 2.250129 1.097089 3.316895 4.502830 2.234190 21 22 23 21 O 0.000000 22 H 4.502923 0.000000 23 H 2.929467 2.636473 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2299220 0.8898605 0.6792773 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4680476587 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.645206808364E-01 A.U. after 13 cycles Convg = 0.7145D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.37D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.31D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.41D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.56D-03 Max=1.46D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.71D-04 Max=2.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=5.22D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.02D-06 Max=7.89D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.23D-06 Max=1.31D-05 LinEq1: Iter= 8 NonCon= 33 RMS=1.61D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.45D-08 Max=2.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=2.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004273167 0.005068420 -0.003953000 2 6 -0.033901954 0.008859693 -0.019207705 3 6 -0.033911651 -0.008854873 -0.019200083 4 6 0.004263119 -0.005063157 -0.003955730 5 1 0.001715698 -0.000543309 0.002006650 6 1 0.001714277 0.000544148 0.002006032 7 6 0.000177033 -0.000089858 -0.000668463 8 1 0.000211796 0.000145099 0.000754992 9 1 0.000650085 -0.000303501 -0.000993828 10 6 0.000184222 0.000085314 -0.000661192 11 1 0.000212837 -0.000144842 0.000757230 12 1 0.000652385 0.000301845 -0.000993917 13 1 -0.000217874 -0.000350298 -0.000328606 14 1 -0.000215531 0.000350219 -0.000328389 15 8 0.001383138 0.000008676 -0.004465331 16 6 0.027628183 0.012264003 0.025422184 17 6 0.027625530 -0.012269438 0.025440233 18 6 0.001830807 0.000142704 0.000454469 19 8 -0.001099642 -0.000889901 -0.000534679 20 6 0.001821497 -0.000139517 0.000468417 21 8 -0.001105931 0.000881107 -0.000542735 22 1 -0.001945570 -0.001513493 -0.000739774 23 1 -0.001945623 0.001510959 -0.000736777 ------------------------------------------------------------------- Cartesian Forces: Max 0.033911651 RMS 0.009706498 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.06121 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.384138 -0.679769 -0.667110 2 6 0 1.351673 -1.335191 0.098315 3 6 0 1.352002 1.335400 0.098180 4 6 0 2.384295 0.679630 -0.667164 5 1 0 3.029749 -1.270435 -1.330631 6 1 0 3.030072 1.270070 -1.330727 7 6 0 1.031953 -0.761084 1.446533 8 1 0 0.025291 -1.141765 1.773497 9 1 0 1.775541 -1.138042 2.199237 10 6 0 1.031950 0.761565 1.446404 11 1 0 0.025201 1.142308 1.773037 12 1 0 1.775312 1.138665 2.199262 13 1 0 1.271674 2.435044 0.028834 14 1 0 1.271148 -2.434843 0.029219 15 8 0 -2.009560 -0.000183 0.274545 16 6 0 -0.160893 0.737755 -1.030602 17 6 0 -0.160748 -0.737600 -1.030658 18 6 0 -1.356323 1.139830 -0.231270 19 8 0 -1.823252 2.217330 0.104961 20 6 0 -1.356036 -1.140004 -0.231296 21 8 0 -1.822526 -2.217630 0.105132 22 1 0 0.065893 1.310126 -1.940365 23 1 0 0.066132 -1.309807 -1.940509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442718 0.000000 3 C 2.389954 2.670591 0.000000 4 C 1.359399 2.389931 1.442711 0.000000 5 H 1.098162 2.204998 3.412728 2.158600 0.000000 6 H 2.158585 3.412707 2.204985 1.098164 2.540505 7 C 2.510479 1.499838 2.513113 2.893476 3.458796 8 H 3.425517 2.145446 3.271575 3.852169 4.321913 9 H 2.965864 2.152303 3.272880 3.448300 3.748404 10 C 2.893579 2.513157 1.499810 2.510523 3.978964 11 H 3.852125 3.271426 2.145422 3.425490 4.947868 12 H 3.448689 3.273135 2.152311 2.966138 4.453933 13 H 3.379937 3.771724 1.104752 2.191761 4.320827 14 H 2.191782 1.104759 3.771741 3.379939 2.509525 15 O 4.544572 3.620938 3.621462 4.544769 5.439188 16 C 2.935760 2.803465 1.979945 2.571662 3.781937 17 C 2.571373 1.979675 2.803572 2.935628 3.248564 18 C 4.182338 3.683423 2.735290 3.793944 5.124023 19 O 5.166373 4.764515 3.295464 4.545783 6.146303 20 C 3.793501 2.734672 3.683700 4.182238 4.523346 21 O 4.545041 3.294585 4.764631 5.166033 5.148123 22 H 3.309852 3.578708 2.410473 2.719109 3.976873 23 H 2.718758 2.410407 3.578664 3.309553 3.025976 6 7 8 9 10 6 H 0.000000 7 C 3.978849 0.000000 8 H 4.947915 1.124807 0.000000 9 H 4.453482 1.123203 1.801290 0.000000 10 C 3.458834 1.522650 2.177847 2.174441 0.000000 11 H 4.321912 2.177856 2.284073 2.906086 1.124810 12 H 3.748668 2.174449 2.905892 2.276707 1.123203 13 H 2.509489 3.504650 4.170238 4.210876 2.206242 14 H 4.320839 2.206233 2.503341 2.577806 3.504663 15 O 5.439516 3.347137 2.773209 4.396153 3.347282 16 C 3.248952 3.131390 3.380863 4.207168 2.749364 17 C 3.781813 2.749466 2.839234 3.787056 3.131432 18 C 4.523962 3.483154 3.336709 4.572160 2.943047 19 O 5.149102 4.338543 4.181464 5.347507 3.474319 20 C 5.123977 2.942988 2.434597 3.964123 3.483263 21 O 6.146011 3.474037 2.712076 4.300800 4.338508 22 H 3.026486 4.085862 4.450415 5.104188 3.564322 23 H 3.976498 3.564542 3.718030 4.482084 4.085899 11 12 13 14 15 11 H 0.000000 12 H 1.801269 0.000000 13 H 2.503419 2.577791 0.000000 14 H 4.170048 4.211084 4.869887 0.000000 15 O 2.773268 4.396222 4.093555 4.092775 0.000000 16 C 2.838783 3.787036 2.460781 3.638591 2.380238 17 C 3.380730 4.207265 3.638684 2.460550 2.380219 18 C 2.434309 3.964167 2.941360 4.444069 1.407905 19 O 2.711997 4.301078 3.103507 5.587823 2.231778 20 C 3.336782 4.572229 4.444490 2.940505 1.407893 21 O 4.181530 5.347386 5.588137 3.102219 2.231761 22 H 3.717415 4.481967 2.568480 4.399625 3.306092 23 H 4.450277 5.104313 4.399494 2.568580 3.306066 16 17 18 19 20 16 C 0.000000 17 C 1.475355 0.000000 18 C 1.493202 2.364987 0.000000 19 O 2.498416 3.575634 1.221507 0.000000 20 C 2.365002 1.493191 2.279834 3.406325 0.000000 21 O 3.575643 2.498403 3.406326 4.434960 1.221506 22 H 1.098503 2.252135 2.229957 2.928352 3.308464 23 H 2.252106 1.098510 3.308413 4.493819 2.229978 21 22 23 21 O 0.000000 22 H 4.493913 0.000000 23 H 2.928450 2.619933 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2328572 0.8923649 0.6802852 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7556722910 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.712994575238E-01 A.U. after 13 cycles Convg = 0.4538D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.32D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.18D-02 Max=2.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.56D-03 Max=6.04D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.41D-03 Max=1.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.30D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.95D-05 Max=3.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.51D-06 Max=4.60D-05 LinEq1: Iter= 7 NonCon= 68 RMS=9.86D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.23D-07 Max=7.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.70D-08 Max=1.88D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.81D-09 Max=3.91D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004024454 0.004464157 -0.003852940 2 6 -0.038013715 0.010536098 -0.022625974 3 6 -0.038023581 -0.010530106 -0.022616353 4 6 0.004013788 -0.004458742 -0.003855475 5 1 0.001921506 -0.000634928 0.002353786 6 1 0.001920035 0.000635766 0.002353165 7 6 -0.000083299 -0.000066289 -0.001439988 8 1 0.000271259 0.000145061 0.000897363 9 1 0.000803099 -0.000365628 -0.001291425 10 6 -0.000076011 0.000061658 -0.001431391 11 1 0.000272191 -0.000144928 0.000899702 12 1 0.000805383 0.000363859 -0.001291263 13 1 -0.000371291 -0.000462788 -0.000435847 14 1 -0.000368801 0.000462804 -0.000435683 15 8 0.001429042 0.000007821 -0.005566023 16 6 0.031422381 0.012654650 0.029332748 17 6 0.031421531 -0.012661214 0.029352841 18 6 0.002550156 0.000166489 0.001176586 19 8 -0.001375004 -0.001116340 -0.000835426 20 6 0.002539694 -0.000163057 0.001188991 21 8 -0.001382752 0.001108378 -0.000842184 22 1 -0.001850111 -0.001709660 -0.000519175 23 1 -0.001849953 0.001706938 -0.000516037 ------------------------------------------------------------------- Cartesian Forces: Max 0.038023581 RMS 0.011004631 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.32649 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385721 -0.677986 -0.668650 2 6 0 1.335308 -1.330547 0.088398 3 6 0 1.335634 1.330758 0.088267 4 6 0 2.385873 0.677849 -0.668705 5 1 0 3.039704 -1.273868 -1.318504 6 1 0 3.040019 1.273506 -1.318603 7 6 0 1.031858 -0.761103 1.445757 8 1 0 0.026736 -1.141096 1.778194 9 1 0 1.779866 -1.139972 2.192220 10 6 0 1.031858 0.761582 1.445632 11 1 0 0.026650 1.141640 1.777746 12 1 0 1.779648 1.140586 2.192246 13 1 0 1.269424 2.432654 0.026409 14 1 0 1.268911 -2.432454 0.026796 15 8 0 -2.009121 -0.000180 0.272662 16 6 0 -0.147311 0.742965 -1.017768 17 6 0 -0.147166 -0.742812 -1.017815 18 6 0 -1.355114 1.139899 -0.230620 19 8 0 -1.823716 2.216952 0.104652 20 6 0 -1.354831 -1.140071 -0.230642 21 8 0 -1.822993 -2.217255 0.104821 22 1 0 0.057374 1.301747 -1.942916 23 1 0 0.057614 -1.301441 -1.943043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449939 0.000000 3 C 2.389699 2.661305 0.000000 4 C 1.355836 2.389675 1.449931 0.000000 5 H 1.097760 2.210780 3.415689 2.158456 0.000000 6 H 2.158441 3.415667 2.210767 1.097762 2.547374 7 C 2.512085 1.502922 2.512159 2.893941 3.454781 8 H 3.430208 2.145616 3.267894 3.855050 4.322631 9 H 2.960585 2.158707 3.275434 3.443343 3.732331 10 C 2.894044 2.512205 1.502891 2.512129 3.976801 11 H 3.855010 3.267750 2.145587 3.430183 4.949740 12 H 3.443727 3.275685 2.158713 2.960857 4.443274 13 H 3.377175 3.764288 1.105615 2.192940 4.322151 14 H 2.192958 1.105623 3.764306 3.377175 2.507560 15 O 4.545341 3.604031 3.604550 4.545533 5.444696 16 C 2.925276 2.778707 1.941118 2.557950 3.783533 17 C 2.557663 1.940843 2.778814 2.925140 3.244776 18 C 4.182156 3.666504 2.716291 3.794785 5.130710 19 O 5.167013 4.750205 3.281326 4.548358 6.153377 20 C 3.794351 2.715680 3.666783 4.182057 4.529158 21 O 4.547624 3.280456 4.750326 5.166675 5.153800 22 H 3.311238 3.562067 2.400102 2.726677 3.989733 23 H 2.726327 2.400021 3.562026 3.310939 3.046912 6 7 8 9 10 6 H 0.000000 7 C 3.976686 0.000000 8 H 4.949781 1.124802 0.000000 9 H 4.442831 1.122615 1.801355 0.000000 10 C 3.454819 1.522686 2.177396 2.175504 0.000000 11 H 4.322633 2.177404 2.282736 2.907113 1.124805 12 H 3.732595 2.175513 2.906924 2.280558 1.122615 13 H 2.507526 3.503009 4.169498 4.208913 2.205247 14 H 4.322160 2.205235 2.505594 2.573062 3.503022 15 O 5.445018 3.347045 2.777235 4.397755 3.347192 16 C 3.245158 3.117951 3.376001 4.190881 2.731140 17 C 3.783406 2.731231 2.829583 3.765038 3.117992 18 C 4.529763 3.481621 3.338830 4.571221 2.941187 19 O 5.154771 4.338396 4.183468 5.349082 3.474282 20 C 5.130665 2.941125 2.438063 3.961891 3.481733 21 O 6.153084 3.473998 2.716578 4.300972 4.338367 22 H 3.047414 4.085104 4.451413 5.101795 3.567023 23 H 3.989363 3.567224 3.724818 4.482479 4.085136 11 12 13 14 15 11 H 0.000000 12 H 1.801336 0.000000 13 H 2.505671 2.573056 0.000000 14 H 4.169314 4.209114 4.865108 0.000000 15 O 2.777300 4.397831 4.090010 4.089242 0.000000 16 C 2.829152 3.765031 2.439774 3.630439 2.384075 17 C 3.375875 4.190977 3.630526 2.439544 2.384053 18 C 2.437788 3.961945 2.936917 4.439986 1.407409 19 O 2.716504 4.301260 3.101639 5.584566 2.231206 20 C 3.338909 4.571295 4.440401 2.936077 1.407396 21 O 4.183543 5.348968 5.584877 3.100366 2.231196 22 H 3.724231 4.482383 2.574152 4.392248 3.297605 23 H 4.451277 5.101912 4.392118 2.574237 3.297578 16 17 18 19 20 16 C 0.000000 17 C 1.485778 0.000000 18 C 1.495308 2.371374 0.000000 19 O 2.498559 3.582033 1.221490 0.000000 20 C 2.371391 1.495296 2.279970 3.406154 0.000000 21 O 3.582042 2.498537 3.406159 4.434208 1.221490 22 H 1.100014 2.253413 2.225595 2.927223 3.299800 23 H 2.253381 1.100021 3.299747 4.484590 2.225614 21 22 23 21 O 0.000000 22 H 4.484683 0.000000 23 H 2.927310 2.603188 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2360455 0.8950073 0.6813316 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0742058701 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.788197973770E-01 A.U. after 13 cycles Convg = 0.3281D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.28D-01 Max=3.44D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.75D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.30D-03 Max=1.19D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.14D-04 Max=1.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.73D-05 Max=3.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.17D-06 Max=5.32D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.84D-07 Max=7.96D-06 LinEq1: Iter= 8 NonCon= 25 RMS=1.32D-07 Max=1.51D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.93D-08 Max=1.67D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=3.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003552259 0.003762267 -0.003558134 2 6 -0.041022101 0.011969027 -0.025477584 3 6 -0.041032720 -0.011962388 -0.025466625 4 6 0.003541066 -0.003756498 -0.003560519 5 1 0.002044791 -0.000703051 0.002643034 6 1 0.002043278 0.000703927 0.002642425 7 6 -0.000392642 -0.000038576 -0.002335359 8 1 0.000331506 0.000129699 0.001013034 9 1 0.000941251 -0.000413856 -0.001583031 10 6 -0.000385347 0.000033847 -0.002325721 11 1 0.000332358 -0.000129660 0.001015487 12 1 0.000943539 0.000411990 -0.001582683 13 1 -0.000541168 -0.000572433 -0.000548775 14 1 -0.000538600 0.000572533 -0.000548688 15 8 0.001407495 0.000007298 -0.006608123 16 6 0.034316233 0.012587649 0.032536728 17 6 0.034316325 -0.012594996 0.032558242 18 6 0.003340530 0.000176860 0.001991254 19 8 -0.001619135 -0.001330303 -0.001171042 20 6 0.003329120 -0.000173306 0.002002478 21 8 -0.001628339 0.001322828 -0.001176690 22 1 -0.001639983 -0.001847221 -0.000231449 23 1 -0.001639715 0.001844366 -0.000228259 ------------------------------------------------------------------- Cartesian Forces: Max 0.041032720 RMS 0.012017970 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.59179 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386981 -0.676616 -0.669941 2 6 0 1.319136 -1.325730 0.078194 3 6 0 1.319457 1.325945 0.078068 4 6 0 2.387128 0.676481 -0.669997 5 1 0 3.049346 -1.277315 -1.306034 6 1 0 3.049655 1.276958 -1.306136 7 6 0 1.031648 -0.761110 1.444681 8 1 0 0.028349 -1.140571 1.783026 9 1 0 1.784474 -1.141955 2.184413 10 6 0 1.031650 0.761587 1.444560 11 1 0 0.028267 1.141114 1.782589 12 1 0 1.784266 1.142559 2.184441 13 1 0 1.266562 2.429930 0.023647 14 1 0 1.266061 -2.429730 0.024033 15 8 0 -2.008726 -0.000178 0.270625 16 6 0 -0.133734 0.747726 -1.004750 17 6 0 -0.133589 -0.747576 -1.004788 18 6 0 -1.353683 1.139967 -0.229697 19 8 0 -1.824211 2.216542 0.104266 20 6 0 -1.353405 -1.140137 -0.229715 21 8 0 -1.823491 -2.216847 0.104433 22 1 0 0.050549 1.293380 -1.943796 23 1 0 0.050790 -1.293087 -1.943909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456485 0.000000 3 C 2.389429 2.651675 0.000000 4 C 1.353096 2.389403 1.456478 0.000000 5 H 1.097353 2.216317 3.418365 2.158795 0.000000 6 H 2.158780 3.418341 2.216305 1.097354 2.554274 7 C 2.513105 1.506231 2.511227 2.894108 3.450219 8 H 3.434449 2.146361 3.264588 3.857828 4.322894 9 H 2.954131 2.164826 3.277721 3.437668 3.715030 10 C 2.894212 2.511275 1.506198 2.513149 3.974165 11 H 3.857794 3.264449 2.146328 3.434427 4.951294 12 H 3.438046 3.277968 2.164829 2.954402 4.431663 13 H 3.374467 3.756425 1.106591 2.193490 4.323198 14 H 2.193506 1.106600 3.756442 3.374465 2.505443 15 O 4.545818 3.587308 3.587823 4.546006 5.449864 16 C 2.914592 2.753692 1.902260 2.543989 3.784648 17 C 2.543704 1.901979 2.753798 2.914453 3.240748 18 C 4.181669 3.649441 2.697218 3.795044 5.136966 19 O 5.167581 4.735927 3.267491 4.550456 6.160158 20 C 3.794619 2.696614 3.649723 4.181571 4.534479 21 O 4.549730 3.266632 4.736052 5.167244 5.159136 22 H 3.310967 3.543656 2.387284 2.731800 4.001000 23 H 2.731450 2.387189 3.543618 3.310668 3.065693 6 7 8 9 10 6 H 0.000000 7 C 3.974050 0.000000 8 H 4.951329 1.124755 0.000000 9 H 4.431225 1.122049 1.801412 0.000000 10 C 3.450258 1.522697 2.177011 2.176602 0.000000 11 H 4.322899 2.177019 2.281685 2.908286 1.124759 12 H 3.715293 2.176611 2.908103 2.284514 1.122049 13 H 2.505411 3.501037 4.168581 4.206603 2.203984 14 H 4.323204 2.203970 2.507572 2.567948 3.501050 15 O 5.450180 3.346834 2.781641 4.399387 3.346983 16 C 3.241123 3.103935 3.370998 4.173868 2.712459 17 C 3.784519 2.712538 2.820032 3.742393 3.103976 18 C 4.535071 3.479575 3.340946 4.569806 2.938729 19 O 5.160099 4.338093 4.185740 5.350619 3.474079 20 C 5.136922 2.938663 2.441387 3.959078 3.479690 21 O 6.159865 3.473795 2.721279 4.301061 4.338069 22 H 3.066189 4.082311 4.451271 5.097005 3.567398 23 H 4.000634 3.567580 3.730122 4.480128 4.082340 11 12 13 14 15 11 H 0.000000 12 H 1.801394 0.000000 13 H 2.507648 2.567951 0.000000 14 H 4.168402 4.206798 4.859660 0.000000 15 O 2.781712 4.399469 4.085821 4.085065 0.000000 16 C 2.819620 3.742400 2.418313 3.621331 2.387789 17 C 3.370878 4.173963 3.621415 2.418085 2.387765 18 C 2.441124 3.959141 2.931531 4.435107 1.406888 19 O 2.721211 4.301358 3.099179 5.580686 2.230598 20 C 3.341032 4.569883 4.435516 2.930705 1.406873 21 O 4.185824 5.350510 5.580994 3.097921 2.230594 22 H 3.729561 4.480052 2.577066 4.383077 3.289007 23 H 4.451138 5.097116 4.382948 2.577137 3.288978 16 17 18 19 20 16 C 0.000000 17 C 1.495302 0.000000 18 C 1.497610 2.377439 0.000000 19 O 2.499010 3.588064 1.221451 0.000000 20 C 2.377457 1.497596 2.280104 3.405951 0.000000 21 O 3.588072 2.498980 3.405960 4.433389 1.221450 22 H 1.101593 2.254139 2.221157 2.926006 3.291074 23 H 2.254104 1.101601 3.291020 4.475281 2.221174 21 22 23 21 O 0.000000 22 H 4.475373 0.000000 23 H 2.926084 2.586466 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2394692 0.8977788 0.6824139 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4217729240 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.869249815278E-01 A.U. after 12 cycles Convg = 0.9233D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.25D-01 Max=3.10D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=2.21D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.20D-03 Max=4.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.20D-03 Max=1.03D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.06D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.71D-05 Max=3.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.30D-06 Max=6.60D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.08D-06 Max=8.48D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.46D-07 Max=1.67D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=1.36D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002980999 0.003110460 -0.003169707 2 6 -0.043231235 0.013159813 -0.027814196 3 6 -0.043243656 -0.013153140 -0.027802853 4 6 0.002969299 -0.003104225 -0.003171970 5 1 0.002106338 -0.000753634 0.002885716 6 1 0.002104785 0.000754572 0.002885127 7 6 -0.000714785 -0.000010092 -0.003286815 8 1 0.000390936 0.000103137 0.001103301 9 1 0.001062635 -0.000449058 -0.001859794 10 6 -0.000707560 0.000005256 -0.003276408 11 1 0.000391733 -0.000103177 0.001105877 12 1 0.001064943 0.000447115 -0.001859327 13 1 -0.000710923 -0.000671912 -0.000660701 14 1 -0.000708302 0.000672071 -0.000660695 15 8 0.001351690 0.000006950 -0.007583182 16 6 0.036502138 0.012306312 0.035181773 17 6 0.036502020 -0.012313976 0.035203756 18 6 0.004157712 0.000174903 0.002834688 19 8 -0.001827375 -0.001526838 -0.001523715 20 6 0.004145437 -0.000171257 0.002844946 21 8 -0.001838014 0.001519659 -0.001528388 22 1 -0.001374555 -0.001940218 0.000074701 23 1 -0.001374258 0.001937280 0.000077866 ------------------------------------------------------------------- Cartesian Forces: Max 0.043243656 RMS 0.012817270 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.85709 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387954 -0.675552 -0.671011 2 6 0 1.303155 -1.320784 0.067776 3 6 0 1.303470 1.321000 0.067654 4 6 0 2.388098 0.675419 -0.671069 5 1 0 3.058628 -1.280764 -1.293263 6 1 0 3.058930 1.280410 -1.293368 7 6 0 1.031332 -0.761106 1.443316 8 1 0 0.030127 -1.140205 1.787940 9 1 0 1.789326 -1.143959 2.175877 10 6 0 1.031338 0.761582 1.443199 11 1 0 0.030048 1.140749 1.787515 12 1 0 1.789128 1.144555 2.175907 13 1 0 1.263145 2.426934 0.020562 14 1 0 1.262655 -2.426732 0.020949 15 8 0 -2.008368 -0.000176 0.268441 16 6 0 -0.120203 0.752110 -0.991569 17 6 0 -0.120058 -0.751962 -0.991600 18 6 0 -1.352035 1.140030 -0.228519 19 8 0 -1.824732 2.216102 0.103804 20 6 0 -1.351760 -1.140199 -0.228533 21 8 0 -1.824015 -2.216409 0.103970 22 1 0 0.045263 1.285081 -1.943236 23 1 0 0.045505 -1.284800 -1.943335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462505 0.000000 3 C 2.389132 2.641784 0.000000 4 C 1.350971 2.389104 1.462499 0.000000 5 H 1.096942 2.221647 3.420796 2.159488 0.000000 6 H 2.159473 3.420770 2.221635 1.096944 2.561174 7 C 2.513588 1.509714 2.510313 2.893966 3.445118 8 H 3.438269 2.147597 3.261644 3.860472 4.322660 9 H 2.946614 2.170649 3.279738 3.431292 3.696589 10 C 2.894071 2.510362 1.509678 2.513633 3.971058 11 H 3.860443 3.261509 2.147561 3.438250 4.952495 12 H 3.431665 3.279982 2.170651 2.946883 4.419156 13 H 3.371778 3.748228 1.107670 2.193553 4.323993 14 H 2.193568 1.107680 3.748246 3.371773 2.503181 15 O 4.546026 3.570778 3.571288 4.546210 5.454656 16 C 2.903761 2.728561 1.863447 2.529856 3.785308 17 C 2.529574 1.863161 2.728667 2.903619 3.236461 18 C 4.180867 3.632275 2.678092 3.794773 5.142749 19 O 5.168048 4.721709 3.253946 4.552149 6.166609 20 C 3.794358 2.677496 3.632558 4.180771 4.539266 21 O 4.551431 3.253098 4.721837 5.167712 5.164097 22 H 3.309205 3.523775 2.372352 2.734771 4.010784 23 H 2.734421 2.372244 3.523740 3.308906 3.082453 6 7 8 9 10 6 H 0.000000 7 C 3.970942 0.000000 8 H 4.952523 1.124675 0.000000 9 H 4.418724 1.121506 1.801468 0.000000 10 C 3.445157 1.522688 2.176710 2.177716 0.000000 11 H 4.322669 2.176717 2.280954 2.909600 1.124678 12 H 3.696852 2.177726 2.909422 2.288514 1.121506 13 H 2.503152 3.498795 4.167546 4.203989 2.202504 14 H 4.323996 2.202487 2.509290 2.562539 3.498807 15 O 5.454966 3.346510 2.786397 4.401026 3.346662 16 C 3.236830 3.089421 3.365877 4.156210 2.693368 17 C 3.785177 2.693436 2.810539 3.719182 3.089462 18 C 4.539847 3.477037 3.343045 4.567917 2.935699 19 O 5.165051 4.337645 4.188272 5.352094 3.473722 20 C 5.142704 2.935630 2.444541 3.955707 3.477156 21 O 6.166316 3.473437 2.726135 4.301067 4.337627 22 H 3.082942 4.077738 4.450160 5.090096 3.565717 23 H 4.010423 3.565882 3.734108 4.475338 4.077764 11 12 13 14 15 11 H 0.000000 12 H 1.801451 0.000000 13 H 2.509367 2.562550 0.000000 14 H 4.167373 4.204178 4.853666 0.000000 15 O 2.786474 4.401115 4.081067 4.080321 0.000000 16 C 2.810146 3.719201 2.396476 3.611443 2.391386 17 C 3.365763 4.156305 3.611524 2.396248 2.391360 18 C 2.444288 3.955779 2.925291 4.429517 1.406347 19 O 2.726074 4.301373 3.096185 5.576265 2.229959 20 C 3.343137 4.567999 4.429922 2.924479 1.406332 21 O 4.188363 5.351991 5.576571 3.094941 2.229961 22 H 3.733573 4.475282 2.577511 4.372370 3.280367 23 H 4.450030 5.090200 4.372243 2.577571 3.280337 16 17 18 19 20 16 C 0.000000 17 C 1.504072 0.000000 18 C 1.500046 2.383210 0.000000 19 O 2.499707 3.593776 1.221398 0.000000 20 C 2.383231 1.500029 2.280228 3.405717 0.000000 21 O 3.593784 2.499669 3.405730 4.432512 1.221397 22 H 1.103226 2.254438 2.216695 2.924732 3.282357 23 H 2.254400 1.103235 3.282303 4.465970 2.216711 21 22 23 21 O 0.000000 22 H 4.466060 0.000000 23 H 2.924801 2.569882 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2431042 0.9006667 0.6835274 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7958265432 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.954862344396E-01 A.U. after 12 cycles Convg = 0.8110D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.22D-01 Max=2.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.98D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.85D-03 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.09D-03 Max=9.78D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.01D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.76D-05 Max=3.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.51D-06 Max=7.12D-05 LinEq1: Iter= 7 NonCon= 54 RMS=1.12D-06 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.45D-07 Max=1.52D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.96D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002378507 0.002551414 -0.002741298 2 6 -0.044730208 0.014081108 -0.029620213 3 6 -0.044746016 -0.014075206 -0.029609830 4 6 0.002366278 -0.002544656 -0.002743458 5 1 0.002121287 -0.000791139 0.003089741 6 1 0.002119692 0.000792161 0.003089186 7 6 -0.001025837 0.000017699 -0.004242604 8 1 0.000448523 0.000069103 0.001170148 9 1 0.001166657 -0.000472602 -0.002115751 10 6 -0.001018779 -0.000022651 -0.004231721 11 1 0.000449287 -0.000069213 0.001172855 12 1 0.001168996 0.000470606 -0.002115237 13 1 -0.000869401 -0.000756244 -0.000766380 14 1 -0.000866726 0.000756415 -0.000766444 15 8 0.001283745 0.000006719 -0.008486498 16 6 0.038019959 0.011912924 0.037286637 17 6 0.038018095 -0.011920241 0.037307744 18 6 0.004962988 0.000164441 0.003667363 19 8 -0.001998921 -0.001703128 -0.001880203 20 6 0.004949859 -0.000160683 0.003676760 21 8 -0.002010945 0.001696138 -0.001884008 22 1 -0.001093646 -0.002000322 0.000370075 23 1 -0.001093392 0.001997357 0.000373136 ------------------------------------------------------------------- Cartesian Forces: Max 0.044746016 RMS 0.013415141 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.12240 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388679 -0.674714 -0.671888 2 6 0 1.287362 -1.315747 0.057203 3 6 0 1.287671 1.315965 0.057084 4 6 0 2.388818 0.674584 -0.671946 5 1 0 3.067551 -1.284217 -1.280179 6 1 0 3.067846 1.283868 -1.280286 7 6 0 1.030924 -0.761093 1.441672 8 1 0 0.032072 -1.140006 1.792910 9 1 0 1.794400 -1.145967 2.166645 10 6 0 1.030932 0.761567 1.441558 11 1 0 0.031996 1.140548 1.792496 12 1 0 1.794212 1.146555 2.166677 13 1 0 1.259232 2.423722 0.017173 14 1 0 1.258754 -2.423520 0.017559 15 8 0 -2.008043 -0.000175 0.266111 16 6 0 -0.106755 0.756181 -0.978239 17 6 0 -0.106612 -0.756037 -0.978263 18 6 0 -1.350172 1.140086 -0.227098 19 8 0 -1.825273 2.215636 0.103266 20 6 0 -1.349902 -1.140254 -0.227109 21 8 0 -1.824560 -2.215944 0.103431 22 1 0 0.041317 1.276855 -1.941458 23 1 0 0.041559 -1.276586 -1.941544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468127 0.000000 3 C 2.388812 2.631712 0.000000 4 C 1.349298 2.388782 1.468121 0.000000 5 H 1.096530 2.226805 3.423038 2.160446 0.000000 6 H 2.160430 3.423010 2.226794 1.096532 2.568085 7 C 2.513582 1.513325 2.509417 2.893514 3.439473 8 H 3.441704 2.149259 3.259051 3.862966 4.321898 9 H 2.938114 2.176156 3.281482 3.424228 3.677040 10 C 2.893620 2.509468 1.513288 2.513627 3.967481 11 H 3.862942 3.258921 2.149220 3.441687 4.953323 12 H 3.424597 3.281723 2.176158 2.938383 4.405775 13 H 3.369089 3.739788 1.108840 2.193247 4.324575 14 H 2.193260 1.108851 3.739805 3.369081 2.500777 15 O 4.545988 3.554443 3.554947 4.546167 5.459068 16 C 2.892837 2.703440 1.824740 2.515623 3.785579 17 C 2.515344 1.824453 2.703546 2.892694 3.231940 18 C 4.179754 3.615042 2.658930 3.794025 5.148058 19 O 5.168402 4.707577 3.240674 4.553500 6.172732 20 C 3.793619 2.658344 3.615325 4.179659 4.543520 21 O 4.552790 3.239838 4.707708 5.168067 5.168679 22 H 3.306137 3.502693 2.355653 2.735901 4.019263 23 H 2.735553 2.355535 3.502661 3.305839 3.097432 6 7 8 9 10 6 H 0.000000 7 C 3.967363 0.000000 8 H 4.953344 1.124566 0.000000 9 H 4.405348 1.120985 1.801530 0.000000 10 C 3.439513 1.522661 2.176499 2.178834 0.000000 11 H 4.321911 2.176505 2.280554 2.911049 1.124569 12 H 3.677302 2.178844 2.910876 2.292522 1.120986 13 H 2.500750 3.496336 4.166451 4.201108 2.200852 14 H 4.324574 2.200833 2.510782 2.556878 3.496349 15 O 5.459373 3.346081 2.791487 4.402662 3.346236 16 C 3.232302 3.074476 3.360664 4.137977 2.673907 17 C 3.785447 2.673967 2.801083 3.695448 3.074518 18 C 4.544090 3.474031 3.345123 4.565564 2.932123 19 O 5.169625 4.337063 4.191057 5.353498 3.473219 20 C 5.148014 2.932052 2.447515 3.951800 3.474154 21 O 6.172438 3.472934 2.731129 4.300996 4.337049 22 H 3.097915 4.071624 4.448236 5.081326 3.562255 23 H 4.018905 3.562404 3.736963 4.468414 4.071647 11 12 13 14 15 11 H 0.000000 12 H 1.801514 0.000000 13 H 2.510859 2.556898 0.000000 14 H 4.166283 4.201292 4.847241 0.000000 15 O 2.791569 4.402758 4.075822 4.075087 0.000000 16 C 2.800707 3.695479 2.374333 3.600934 2.394865 17 C 3.360558 4.138071 3.601012 2.374107 2.394835 18 C 2.447274 3.951879 2.918283 4.423306 1.405789 19 O 2.731073 4.301311 3.092715 5.571385 2.229291 20 C 3.345222 4.565650 4.423707 2.917485 1.405773 21 O 4.191155 5.353400 5.571689 3.091486 2.229297 22 H 3.736452 4.468377 2.575821 4.360352 3.271702 23 H 4.448110 5.081425 4.360227 2.575869 3.271672 16 17 18 19 20 16 C 0.000000 17 C 1.512218 0.000000 18 C 1.502558 2.388718 0.000000 19 O 2.500593 3.599214 1.221339 0.000000 20 C 2.388740 1.502540 2.280340 3.405455 0.000000 21 O 3.599222 2.500548 3.405471 4.431580 1.221338 22 H 1.104905 2.254390 2.212233 2.923416 3.273667 23 H 2.254351 1.104915 3.273613 4.456672 2.212247 21 22 23 21 O 0.000000 22 H 4.456760 0.000000 23 H 2.923477 2.553441 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469281 0.9036585 0.6846664 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1939320854 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.104368498048 A.U. after 12 cycles Convg = 0.8281D-08 -V/T = 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.21D-01 Max=2.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.95D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.54D-03 Max=3.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.75D-04 Max=1.02D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.96D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.82D-05 Max=3.31D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.60D-06 Max=6.77D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.10D-06 Max=9.04D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.38D-07 Max=1.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001780729 0.002082600 -0.002296959 2 6 -0.045440856 0.014672216 -0.030809092 3 6 -0.045462096 -0.014668109 -0.030801391 4 6 0.001767882 -0.002075296 -0.002299043 5 1 0.002099498 -0.000817925 0.003258875 6 1 0.002097849 0.000819051 0.003258365 7 6 -0.001307986 0.000043969 -0.005161603 8 1 0.000503572 0.000030426 0.001215060 9 1 0.001253087 -0.000485212 -0.002345409 10 6 -0.001301216 -0.000049057 -0.005150594 11 1 0.000504324 -0.000030600 0.001217904 12 1 0.001255471 0.000483198 -0.002344943 13 1 -0.001009203 -0.000820502 -0.000861702 14 1 -0.001006444 0.000820624 -0.000861808 15 8 0.001214314 0.000006587 -0.009311432 16 6 0.038777952 0.011413957 0.038762209 17 6 0.038772459 -0.011420063 0.038780692 18 6 0.005721654 0.000150058 0.004464499 19 8 -0.002135385 -0.001856008 -0.002229854 20 6 0.005707634 -0.000146151 0.004473030 21 8 -0.002148744 0.001849172 -0.002232866 22 1 -0.000822324 -0.002034395 0.000636598 23 1 -0.000822173 0.002031460 0.000639462 ------------------------------------------------------------------- Cartesian Forces: Max 0.045462096 RMS 0.013779069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.38771 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389188 -0.674045 -0.672594 2 6 0 1.271758 -1.310660 0.046525 3 6 0 1.272059 1.310879 0.046408 4 6 0 2.389323 0.673917 -0.672653 5 1 0 3.076163 -1.287697 -1.266705 6 1 0 3.076451 1.287353 -1.266814 7 6 0 1.030434 -0.761072 1.439752 8 1 0 0.034199 -1.139974 1.797933 9 1 0 1.799705 -1.147969 2.156707 10 6 0 1.030444 0.761544 1.439642 11 1 0 0.034126 1.140516 1.797531 12 1 0 1.799527 1.148549 2.156741 13 1 0 1.254867 2.420345 0.013483 14 1 0 1.254400 -2.420143 0.013868 15 8 0 -2.007741 -0.000173 0.263621 16 6 0 -0.093430 0.759989 -0.964767 17 6 0 -0.093289 -0.759847 -0.964785 18 6 0 -1.348094 1.140137 -0.225438 19 8 0 -1.825837 2.215141 0.102649 20 6 0 -1.347830 -1.140304 -0.225446 21 8 0 -1.825127 -2.215452 0.102814 22 1 0 0.038494 1.268659 -1.938657 23 1 0 0.038738 -1.268402 -1.938732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473453 0.000000 3 C 2.388486 2.621540 0.000000 4 C 1.347962 2.388455 1.473448 0.000000 5 H 1.096116 2.231811 3.425151 2.161614 0.000000 6 H 2.161598 3.425120 2.231801 1.096119 2.575050 7 C 2.513124 1.517025 2.508540 2.892754 3.433256 8 H 3.444789 2.151305 3.256811 3.865308 4.320576 9 H 2.928658 2.181298 3.282942 3.416460 3.656312 10 C 2.892861 2.508593 1.516986 2.513169 3.963417 11 H 3.865290 3.256688 2.151263 3.444775 4.953761 12 H 3.416824 3.283178 2.181302 2.928925 4.391477 13 H 3.366397 3.731190 1.110087 2.192665 4.324994 14 H 2.192677 1.110099 3.731206 3.366388 2.498224 15 O 4.545722 3.538307 3.538803 4.545897 5.463122 16 C 2.881876 2.678440 1.786201 2.501360 3.785566 17 C 2.501086 1.785916 2.678543 2.881732 3.227261 18 C 4.178335 3.597776 2.639745 3.792842 5.152928 19 O 5.168639 4.693561 3.227663 4.554562 6.178561 20 C 3.792446 2.639172 3.598058 4.178241 4.547269 21 O 4.553861 3.226842 4.693693 5.168306 5.172906 22 H 3.301935 3.480628 2.337509 2.735485 4.026650 23 H 2.735139 2.337385 3.480597 3.301637 3.110940 6 7 8 9 10 6 H 0.000000 7 C 3.963298 0.000000 8 H 4.953775 1.124431 0.000000 9 H 4.391055 1.120488 1.801609 0.000000 10 C 3.433296 1.522617 2.176384 2.179951 0.000000 11 H 4.320592 2.176390 2.280490 2.912635 1.124434 12 H 3.656573 2.179962 2.912467 2.296519 1.120488 13 H 2.498199 3.493713 4.165353 4.197990 2.199072 14 H 4.324990 2.199050 2.512093 2.550988 3.493726 15 O 5.463420 3.345558 2.796923 4.404299 3.345714 16 C 3.227614 3.059151 3.355393 4.119207 2.654105 17 C 3.785433 2.654157 2.791659 3.671209 3.059195 18 C 4.547828 3.470569 3.347188 4.562750 2.928014 19 O 5.173842 4.336354 4.194105 5.354831 3.472583 20 C 5.152885 2.927941 2.450320 3.947364 3.470696 21 O 6.178267 3.472297 2.736270 4.300860 4.336346 22 H 3.111415 4.064160 4.445631 5.070893 3.557250 23 H 4.026296 3.557386 3.738874 4.459611 4.064181 11 12 13 14 15 11 H 0.000000 12 H 1.801593 0.000000 13 H 2.512171 2.551014 0.000000 14 H 4.165190 4.198170 4.840488 0.000000 15 O 2.797011 4.404402 4.070146 4.069422 0.000000 16 C 2.791300 3.671250 2.351948 3.589932 2.398201 17 C 3.355294 4.119302 3.590007 2.351725 2.398168 18 C 2.450089 3.947451 2.910571 4.416541 1.405211 19 O 2.736221 4.301183 3.088818 5.566112 2.228591 20 C 3.347294 4.562841 4.416938 2.909787 1.405193 21 O 4.194211 5.354739 5.566413 3.087604 2.228602 22 H 3.738387 4.459590 2.572312 4.347188 3.262980 23 H 4.445510 5.070989 4.347064 2.572351 3.262949 16 17 18 19 20 16 C 0.000000 17 C 1.519836 0.000000 18 C 1.505092 2.393973 0.000000 19 O 2.501615 3.604399 1.221275 0.000000 20 C 2.393998 1.505072 2.280441 3.405165 0.000000 21 O 3.604407 2.501562 3.405185 4.430593 1.221274 22 H 1.106621 2.254025 2.207774 2.922069 3.264979 23 H 2.253985 1.106631 3.264925 4.447353 2.207787 21 22 23 21 O 0.000000 22 H 4.447439 0.000000 23 H 2.922123 2.537061 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2509252 0.9067445 0.6858253 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6142739534 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.113405184715 A.U. after 12 cycles Convg = 0.7111D-08 -V/T = 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.19D-01 Max=2.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.92D-02 Max=2.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=3.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.57D-04 Max=1.03D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.84D-05 Max=3.07D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.56D-06 Max=5.56D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.07D-06 Max=8.86D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.30D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-08 Max=9.73D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001209332 0.001687196 -0.001843980 2 6 -0.045165085 0.014840453 -0.031232501 3 6 -0.045194022 -0.014839329 -0.031229418 4 6 0.001195721 -0.001679350 -0.001846035 5 1 0.002046701 -0.000834104 0.003392555 6 1 0.002044974 0.000835358 0.003392105 7 6 -0.001544122 0.000067615 -0.006006908 8 1 0.000555474 -0.000010915 0.001238297 9 1 0.001321209 -0.000486329 -0.002541791 10 6 -0.001537812 -0.000072862 -0.005996192 11 1 0.000556236 0.000010678 0.001241290 12 1 0.001323653 0.000484343 -0.002541492 13 1 -0.001124456 -0.000858577 -0.000942950 14 1 -0.001121568 0.000858569 -0.000943059 15 8 0.001142934 0.000006549 -0.010045260 16 6 0.038583197 0.010757021 0.039434850 17 6 0.038572122 -0.010760939 0.039448765 18 6 0.006398435 0.000136548 0.005208399 19 8 -0.002239592 -0.001980338 -0.002562640 20 6 0.006383436 -0.000132428 0.005215955 21 8 -0.002254188 0.001973668 -0.002564913 22 1 -0.000576284 -0.002044086 0.000861184 23 1 -0.000576297 0.002041256 0.000863740 ------------------------------------------------------------------- Cartesian Forces: Max 0.045194022 RMS 0.013843849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0026615743 Current lowest Hessian eigenvalue = 0.0002903055 Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.65303 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389508 -0.673501 -0.673145 2 6 0 1.256352 -1.305568 0.035785 3 6 0 1.256641 1.305787 0.035668 4 6 0 2.389638 0.673377 -0.673204 5 1 0 3.084558 -1.291243 -1.252680 6 1 0 3.084838 1.290904 -1.252791 7 6 0 1.029869 -0.761043 1.437545 8 1 0 0.036540 -1.140116 1.803038 9 1 0 1.805288 -1.149964 2.145992 10 6 0 1.029881 0.761514 1.437439 11 1 0 0.036471 1.140657 1.802649 12 1 0 1.805121 1.150536 2.146027 13 1 0 1.250064 2.416851 0.009473 14 1 0 1.249609 -2.416650 0.009858 15 8 0 -2.007458 -0.000171 0.260940 16 6 0 -0.080279 0.763560 -0.951145 17 6 0 -0.080143 -0.763418 -0.951159 18 6 0 -1.345790 1.140185 -0.223522 19 8 0 -1.826427 2.214617 0.101946 20 6 0 -1.345531 -1.140350 -0.223528 21 8 0 -1.825721 -2.214929 0.102110 22 1 0 0.036592 1.260411 -1.934989 23 1 0 0.036835 -1.260165 -1.935054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478558 0.000000 3 C 2.388177 2.611356 0.000000 4 C 1.346878 2.388143 1.478555 0.000000 5 H 1.095701 2.236669 3.427198 2.162969 0.000000 6 H 2.162952 3.427165 2.236661 1.095703 2.582147 7 C 2.512230 1.520767 2.507683 2.891677 3.426394 8 H 3.447560 2.153717 3.254948 3.867506 4.318642 9 H 2.918195 2.185982 3.284082 3.407918 3.634208 10 C 2.891785 2.507738 1.520729 2.512275 3.958819 11 H 3.867494 3.254832 2.153672 3.447549 4.953787 12 H 3.408277 3.284313 2.185989 2.918460 4.376123 13 H 3.363715 3.722518 1.111392 2.191890 4.325316 14 H 2.191901 1.111405 3.722533 3.363704 2.495512 15 O 4.545239 3.522387 3.522871 4.545409 5.466858 16 C 2.870937 2.653659 1.747904 2.487142 3.785410 17 C 2.486877 1.747629 2.653758 2.870794 3.222553 18 C 4.176610 3.580515 2.620544 3.791246 5.157421 19 O 5.168762 4.679701 3.214914 4.555379 6.184160 20 C 3.790860 2.619987 3.580792 4.176518 4.550561 21 O 4.554687 3.214111 4.679830 5.168430 5.176822 22 H 3.296738 3.457747 2.318204 2.733777 4.033185 23 H 2.733434 2.318079 3.457714 3.296442 3.123334 6 7 8 9 10 6 H 0.000000 7 C 3.958699 0.000000 8 H 4.953794 1.124270 0.000000 9 H 4.375707 1.120014 1.801717 0.000000 10 C 3.426433 1.522557 2.176369 2.181066 0.000000 11 H 4.318661 2.176374 2.280773 2.914368 1.124274 12 H 3.634466 2.181077 2.914207 2.300499 1.120014 13 H 2.495488 3.490973 4.164317 4.194659 2.197206 14 H 4.325310 2.197183 2.513279 2.544866 3.490987 15 O 5.467151 3.344948 2.802761 4.405959 3.345107 16 C 3.222895 3.043466 3.350097 4.099902 2.633969 17 C 3.785278 2.634016 2.782287 3.646453 3.043513 18 C 4.551107 3.466636 3.349262 4.559459 2.923354 19 O 5.177749 4.335528 4.197451 5.356107 3.471821 20 C 5.157378 2.923279 2.452976 3.942382 3.466768 21 O 6.183867 3.471536 2.741604 4.300678 4.335525 22 H 3.123800 4.055474 4.442452 5.058913 3.550887 23 H 4.032836 3.551009 3.740019 4.449102 4.055495 11 12 13 14 15 11 H 0.000000 12 H 1.801702 0.000000 13 H 2.513357 2.544898 0.000000 14 H 4.164161 4.194833 4.833502 0.000000 15 O 2.802855 4.406068 4.064072 4.063360 0.000000 16 C 2.781944 3.646499 2.329372 3.578528 2.401344 17 C 3.350008 4.100000 3.578600 2.329157 2.401306 18 C 2.452756 3.942475 2.902176 4.409267 1.404606 19 O 2.741562 4.301008 3.084517 5.560495 2.227855 20 C 3.349375 4.559556 4.409658 2.901407 1.404587 21 O 4.197564 5.356020 5.560793 3.083319 2.227870 22 H 3.739556 4.449096 2.567255 4.332969 3.254123 23 H 4.442338 5.059005 4.332847 2.567287 3.254091 16 17 18 19 20 16 C 0.000000 17 C 1.526978 0.000000 18 C 1.507580 2.398962 0.000000 19 O 2.502718 3.609325 1.221206 0.000000 20 C 2.398992 1.507558 2.280535 3.404849 0.000000 21 O 3.609336 2.502659 3.404872 4.429545 1.221205 22 H 1.108364 2.253316 2.203306 2.920694 3.256228 23 H 2.253277 1.108373 3.256175 4.437930 2.203319 21 22 23 21 O 0.000000 22 H 4.438014 0.000000 23 H 2.920741 2.520577 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2550909 0.9099188 0.6869980 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0559560841 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.122380886932 A.U. after 12 cycles Convg = 0.5839D-08 -V/T = 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.18D-01 Max=2.42D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.90D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=9.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.79D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.81D-05 Max=2.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.44D-06 Max=5.16D-05 LinEq1: Iter= 7 NonCon= 46 RMS=1.02D-06 Max=8.45D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.22D-07 Max=8.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-08 Max=8.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=9.25D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000682550 0.001346894 -0.001380343 2 6 -0.043627041 0.014467851 -0.030697650 3 6 -0.043665601 -0.014470874 -0.030700960 4 6 0.000667966 -0.001338524 -0.001382453 5 1 0.001965497 -0.000837377 0.003485603 6 1 0.001963651 0.000838792 0.003485232 7 6 -0.001713556 0.000086507 -0.006739689 8 1 0.000603432 -0.000053525 0.001238467 9 1 0.001369123 -0.000473770 -0.002694686 10 6 -0.001707922 -0.000091954 -0.006729767 11 1 0.000604228 0.000053228 0.001241614 12 1 0.001371641 0.000471868 -0.002694699 13 1 -0.001208917 -0.000862528 -0.001006047 14 1 -0.001205837 0.000862306 -0.001006108 15 8 0.001057992 0.000006599 -0.010665162 16 6 0.037175753 0.009857444 0.039069102 17 6 0.037157569 -0.009858284 0.039076632 18 6 0.006951921 0.000128989 0.005882321 19 8 -0.002314885 -0.002067537 -0.002867216 20 6 0.006935862 -0.000124570 0.005888726 21 8 -0.002330608 0.002061102 -0.002868790 22 1 -0.000366296 -0.002026100 0.001031872 23 1 -0.000366523 0.002023464 0.001034000 ------------------------------------------------------------------- Cartesian Forces: Max 0.043665601 RMS 0.013523118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.91835 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389661 -0.673054 -0.673546 2 6 0 1.241173 -1.300527 0.025022 3 6 0 1.241447 1.300744 0.024903 4 6 0 2.389785 0.672933 -0.673606 5 1 0 3.092877 -1.294911 -1.237838 6 1 0 3.093149 1.294578 -1.237950 7 6 0 1.029238 -0.761008 1.435019 8 1 0 0.039160 -1.140448 1.808285 9 1 0 1.811247 -1.151947 2.134347 10 6 0 1.029252 0.761476 1.434916 11 1 0 0.039093 1.140988 1.807909 12 1 0 1.811091 1.152511 2.134380 13 1 0 1.244799 2.413295 0.005090 14 1 0 1.244358 -2.413095 0.005475 15 8 0 -2.007192 -0.000169 0.258011 16 6 0 -0.067380 0.766891 -0.937356 17 6 0 -0.067252 -0.766749 -0.937369 18 6 0 -1.343229 1.140233 -0.221307 19 8 0 -1.827056 2.214055 0.101140 20 6 0 -1.342976 -1.140397 -0.221311 21 8 0 -1.826355 -2.214369 0.101304 22 1 0 0.035419 1.251990 -1.930570 23 1 0 0.035660 -1.251754 -1.930627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483490 0.000000 3 C 2.387908 2.601271 0.000000 4 C 1.345987 2.387872 1.483490 0.000000 5 H 1.095282 2.241351 3.429246 2.164510 0.000000 6 H 2.164492 3.429211 2.241347 1.095284 2.589489 7 C 2.510882 1.524496 2.506847 2.890255 3.418745 8 H 3.450043 2.156499 3.253516 3.869570 4.316007 9 H 2.906572 2.190048 3.284831 3.398454 3.610352 10 C 2.890363 2.506904 1.524459 2.510927 3.953592 11 H 3.869566 3.253410 2.156453 3.450036 4.953360 12 H 3.398806 3.285056 2.190060 2.906831 4.359438 13 H 3.361072 3.713877 1.112732 2.191000 4.325627 14 H 2.191011 1.112744 3.713891 3.361059 2.492626 15 O 4.544544 3.506720 3.507188 4.544709 5.470340 16 C 2.860086 2.629202 1.709961 2.473066 3.785306 17 C 2.472813 1.709705 2.629294 2.859945 3.218020 18 C 4.174566 3.563302 2.601333 3.789240 5.161618 19 O 5.168776 4.666059 3.202446 4.555989 6.189624 20 C 3.788866 2.600797 3.563570 4.174475 4.553459 21 O 4.555308 3.201664 4.666183 5.168446 5.180496 22 H 3.290647 3.434170 2.297989 2.730990 4.039137 23 H 2.730653 2.297869 3.434132 3.290353 3.135027 6 7 8 9 10 6 H 0.000000 7 C 3.953470 0.000000 8 H 4.953358 1.124081 0.000000 9 H 4.359030 1.119568 1.801872 0.000000 10 C 3.418784 1.522484 2.176466 2.182179 0.000000 11 H 4.316029 2.176470 2.281436 2.916271 1.124085 12 H 3.610605 2.182190 2.916117 2.304458 1.119567 13 H 2.492603 3.488174 4.163432 4.191127 2.195306 14 H 4.325618 2.195282 2.514410 2.538494 3.488190 15 O 5.470626 3.344268 2.809118 4.407687 3.344428 16 C 3.218347 3.027409 3.344823 4.080017 2.613485 17 C 3.785176 2.613531 2.773012 3.621129 3.027462 18 C 4.553991 3.462186 3.351381 4.555646 2.918081 19 O 5.181411 4.334587 4.201167 5.357345 3.470942 20 C 5.161576 2.918006 2.455516 3.936798 3.462322 21 O 6.189332 3.470657 2.747223 4.300483 4.334589 22 H 3.135482 4.045618 4.438785 5.045396 3.543276 23 H 4.038793 3.543388 3.740570 4.436967 4.045639 11 12 13 14 15 11 H 0.000000 12 H 1.801858 0.000000 13 H 2.514488 2.538531 0.000000 14 H 4.163284 4.191296 4.826389 0.000000 15 O 2.809218 4.407802 4.057613 4.056915 0.000000 16 C 2.772682 3.621176 2.306656 3.566777 2.404194 17 C 3.344746 4.080119 3.566845 2.306454 2.404151 18 C 2.455308 3.936896 2.893066 4.401497 1.403962 19 O 2.747189 4.300820 3.079808 5.554571 2.227072 20 C 3.351502 4.555748 4.401882 2.892316 1.403941 21 O 4.201288 5.357265 5.554864 3.078628 2.227092 22 H 3.740129 4.436973 2.560861 4.317714 3.245003 23 H 4.438680 5.045486 4.317592 2.560889 3.244972 16 17 18 19 20 16 C 0.000000 17 C 1.533640 0.000000 18 C 1.509934 2.403631 0.000000 19 O 2.503840 3.613946 1.221128 0.000000 20 C 2.403667 1.509908 2.280630 3.404506 0.000000 21 O 3.613962 2.503774 3.404533 4.428425 1.221127 22 H 1.110118 2.252176 2.198805 2.919286 3.247315 23 H 2.252140 1.110127 3.247263 4.428276 2.198818 21 22 23 21 O 0.000000 22 H 4.428358 0.000000 23 H 2.919327 2.503744 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2594344 0.9131806 0.6881778 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5191717409 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.131021794031 A.U. after 12 cycles Convg = 0.5448D-08 -V/T = 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.89D-02 Max=2.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.80D-03 Max=3.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=9.04D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.64D-04 Max=1.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.72D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.28D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.80D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.15D-07 Max=7.56D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=8.92D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.98 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 0.000222052 0.001045801 -0.000898360 2 6 -0.040515758 0.013423303 -0.028992501 3 6 -0.040564708 -0.013431278 -0.029003240 4 6 0.000206273 -0.001036944 -0.000900627 5 1 0.001855964 -0.000822586 0.003527316 6 1 0.001853943 0.000824203 0.003527036 7 6 -0.001787813 0.000096670 -0.007312929 8 1 0.000646187 -0.000096207 0.001212101 9 1 0.001392938 -0.000443407 -0.002788704 10 6 -0.001783114 -0.000102375 -0.007304348 11 1 0.000647046 0.000095852 0.001215397 12 1 0.001395541 0.000441655 -0.002789195 13 1 -0.001254274 -0.000822628 -0.001045683 14 1 -0.001250935 0.000822115 -0.001045641 15 8 0.000934968 0.000006735 -0.011132991 16 6 0.034269377 0.008620618 0.037391319 17 6 0.034243755 -0.008617923 0.037391374 18 6 0.007327879 0.000132936 0.006464849 19 8 -0.002364922 -0.002103623 -0.003128584 20 6 0.007310749 -0.000128146 0.006469852 21 8 -0.002381638 0.002097565 -0.003129489 22 1 -0.000201517 -0.001972352 0.001135731 23 1 -0.000201995 0.001970017 0.001137316 ------------------------------------------------------------------- Cartesian Forces: Max 0.040564708 RMS 0.012721938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.18367 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389662 -0.672683 -0.673785 2 6 0 1.226285 -1.295618 0.014279 3 6 0 1.226538 1.295831 0.014153 4 6 0 2.389780 0.672565 -0.673846 5 1 0 3.101335 -1.298774 -1.221742 6 1 0 3.101597 1.298450 -1.221855 7 6 0 1.028550 -0.760968 1.432099 8 1 0 0.042168 -1.141006 1.813776 9 1 0 1.817756 -1.153905 2.121496 10 6 0 1.028566 0.761434 1.431999 11 1 0 0.042106 1.141544 1.813416 12 1 0 1.817612 1.154461 2.121526 13 1 0 1.239003 2.409748 0.000231 14 1 0 1.238578 -2.409551 0.000617 15 8 0 -2.006951 -0.000167 0.254732 16 6 0 -0.054861 0.769946 -0.923369 17 6 0 -0.054744 -0.769802 -0.923384 18 6 0 -1.340357 1.140291 -0.218705 19 8 0 -1.827749 2.213448 0.100200 20 6 0 -1.340110 -1.140453 -0.218707 21 8 0 -1.827053 -2.213763 0.100364 22 1 0 0.034786 1.243223 -1.925477 23 1 0 0.035024 -1.242997 -1.925527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488262 0.000000 3 C 2.387711 2.591449 0.000000 4 C 1.345248 2.387672 1.488266 0.000000 5 H 1.094863 2.245788 3.431366 2.166259 0.000000 6 H 2.166240 3.431327 2.245789 1.094865 2.597224 7 C 2.509017 1.528124 2.506030 2.888419 3.410064 8 H 3.452247 2.159682 3.252622 3.871509 4.312511 9 H 2.893483 2.193236 3.285062 3.387792 3.584103 10 C 2.888529 2.506090 1.528090 2.509060 3.947552 11 H 3.871512 3.252527 2.159636 3.452243 4.952395 12 H 3.388135 3.285277 2.193256 2.893735 4.340938 13 H 3.358525 3.705414 1.114073 2.190085 4.326041 14 H 2.190096 1.114085 3.705426 3.358512 2.489548 15 O 4.543636 3.491393 3.491839 4.543794 5.473658 16 C 2.849415 2.605201 1.672569 2.459271 3.785525 17 C 2.459035 1.672343 2.605283 2.849279 3.213979 18 C 4.172171 3.546207 2.582124 3.786798 5.165631 19 O 5.168691 4.652747 3.190313 4.556426 6.195087 20 C 3.786437 2.581617 3.546461 4.172081 4.556048 21 O 4.555757 3.189557 4.652860 5.168362 5.184030 22 H 3.283728 3.409991 2.277105 2.727312 4.044838 23 H 2.726983 2.276998 3.409944 3.283437 3.146536 6 7 8 9 10 6 H 0.000000 7 C 3.947428 0.000000 8 H 4.952384 1.123858 0.000000 9 H 4.340539 1.119158 1.802102 0.000000 10 C 3.410100 1.522401 2.176697 2.183288 0.000000 11 H 4.312536 2.176701 2.282551 2.918378 1.123862 12 H 3.584347 2.183299 2.918233 2.308366 1.119157 13 H 2.489525 3.485394 4.162837 4.187402 2.193441 14 H 4.326031 2.193417 2.515581 2.531842 3.485413 15 O 5.473936 3.343543 2.816207 4.409570 3.343704 16 C 3.214287 3.010931 3.339628 4.059446 2.592614 17 C 3.785398 2.592663 2.763915 3.595147 3.010992 18 C 4.556564 3.457117 3.353606 4.551214 2.912070 19 O 5.184931 4.333538 4.205389 5.358583 3.469953 20 C 5.165589 2.911996 2.457983 3.930503 3.457257 21 O 6.194796 3.469669 2.753285 4.300338 4.333545 22 H 3.146977 4.034559 4.434706 5.030228 3.534454 23 H 4.044500 3.534558 3.740701 4.423174 4.034582 11 12 13 14 15 11 H 0.000000 12 H 1.802088 0.000000 13 H 2.515659 2.531881 0.000000 14 H 4.162699 4.187567 4.819299 0.000000 15 O 2.816316 4.409691 4.050763 4.050082 0.000000 16 C 2.763599 3.595190 2.283872 3.554706 2.406585 17 C 3.339565 4.059554 3.554769 2.283689 2.406533 18 C 2.457787 3.930604 2.883149 4.393220 1.403259 19 O 2.753261 4.300683 3.074654 5.548369 2.226227 20 C 3.353737 4.551322 4.393596 2.882420 1.403236 21 O 4.205519 5.358509 5.548656 3.073496 2.226252 22 H 3.740282 4.423187 2.553286 4.301362 3.235432 23 H 4.434612 5.030315 4.301239 2.553316 3.235401 16 17 18 19 20 16 C 0.000000 17 C 1.539748 0.000000 18 C 1.512021 2.407867 0.000000 19 O 2.504900 3.618156 1.221032 0.000000 20 C 2.407911 1.511991 2.280743 3.404136 0.000000 21 O 3.618178 2.504828 3.404168 4.427211 1.221031 22 H 1.111867 2.250439 2.194238 2.917831 3.238103 23 H 2.250409 1.111874 3.238052 4.418202 2.194253 21 22 23 21 O 0.000000 22 H 4.418284 0.000000 23 H 2.917868 2.486221 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639834 0.9165345 0.6893547 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0052461248 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.138995262040 A.U. after 12 cycles Convg = 0.4463D-08 -V/T = 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.88D-02 Max=1.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.60D-03 Max=3.56D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.51D-04 Max=7.85D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.55D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=5.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.43D-07 Max=7.27D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.10D-07 Max=6.71D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-08 Max=7.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=8.31D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140997 0.000770591 -0.000385933 2 6 -0.035539746 0.011583332 -0.025923692 3 6 -0.035597612 -0.011596255 -0.025941387 4 6 -0.000158165 -0.000761290 -0.000388482 5 1 0.001715572 -0.000780570 0.003499319 6 1 0.001713312 0.000782435 0.003499129 7 6 -0.001725049 0.000091273 -0.007663108 8 1 0.000681606 -0.000137452 0.001152911 9 1 0.001385472 -0.000388771 -0.002800386 10 6 -0.001721546 -0.000097315 -0.007656413 11 1 0.000682558 0.000137049 0.001156327 12 1 0.001388155 0.000387240 -0.002801519 13 1 -0.001248344 -0.000728150 -0.001054266 14 1 -0.001244699 0.000727313 -0.001054078 15 8 0.000731489 0.000006932 -0.011385740 16 6 0.029609176 0.006968117 0.034119256 17 6 0.029577922 -0.006962323 0.034112210 18 6 0.007449529 0.000154479 0.006922238 19 8 -0.002393967 -0.002065761 -0.003324282 20 6 0.007431490 -0.000149286 0.006925571 21 8 -0.002411514 0.002060326 -0.003324559 22 1 -0.000091958 -0.001869460 0.001157956 23 1 -0.000092683 0.001867547 0.001158928 ------------------------------------------------------------------- Cartesian Forces: Max 0.035597612 RMS 0.011354110 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.44896 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389528 -0.672374 -0.673816 2 6 0 1.211830 -1.290982 0.003613 3 6 0 1.212056 1.291189 0.003479 4 6 0 2.389637 0.672260 -0.673879 5 1 0 3.110275 -1.302929 -1.203667 6 1 0 3.110525 1.302615 -1.203781 7 6 0 1.027830 -0.760928 1.428648 8 1 0 0.045772 -1.141865 1.819671 9 1 0 1.825120 -1.155788 2.106980 10 6 0 1.027847 0.761392 1.428550 11 1 0 0.045714 1.142401 1.819329 12 1 0 1.824990 1.156338 2.107002 13 1 0 1.232549 2.406338 -0.005293 14 1 0 1.232144 -2.406147 -0.004906 15 8 0 -2.006768 -0.000165 0.250927 16 6 0 -0.042952 0.772629 -0.909143 17 6 0 -0.042850 -0.772482 -0.909162 18 6 0 -1.337076 1.140372 -0.215546 19 8 0 -1.828555 2.212781 0.099069 20 6 0 -1.336838 -1.140531 -0.215547 21 8 0 -1.827864 -2.213098 0.099233 22 1 0 0.034463 1.233867 -1.919756 23 1 0 0.034697 -1.233650 -1.919803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492836 0.000000 3 C 2.387623 2.582171 0.000000 4 C 1.344634 2.387582 1.492844 0.000000 5 H 1.094449 2.249835 3.433640 2.168263 0.000000 6 H 2.168244 3.433597 2.249842 1.094451 2.605544 7 C 2.506475 1.531514 2.505241 2.886029 3.399915 8 H 3.454141 2.163329 3.252464 3.873312 4.307864 9 H 2.878380 2.195120 3.284549 3.375443 3.554385 10 C 2.886140 2.505301 1.531485 2.506517 3.940367 11 H 3.873324 3.252384 2.163285 3.454141 4.950724 12 H 3.375772 3.284750 2.195150 2.878620 4.319777 13 H 3.356187 3.697389 1.115372 2.189267 4.326733 14 H 2.189280 1.115382 3.697400 3.356174 2.486261 15 O 4.542513 3.476600 3.477018 4.542664 5.476966 16 C 2.839079 2.581878 1.636102 2.446000 3.786492 17 C 2.445786 1.635917 2.581945 2.838949 3.210966 18 C 4.169368 3.529368 2.562965 3.783859 5.169626 19 O 5.168529 4.639980 3.178645 4.556731 6.200756 20 C 3.783514 2.562494 3.529602 4.169280 4.558461 21 O 4.556076 3.177921 4.640077 5.168202 5.187598 22 H 3.276041 3.385322 2.255847 2.722950 4.050769 23 H 2.722634 2.255761 3.385261 3.275753 3.158612 6 7 8 9 10 6 H 0.000000 7 C 3.940242 0.000000 8 H 4.950702 1.123588 0.000000 9 H 4.319392 1.118803 1.802448 0.000000 10 C 3.399946 1.522320 2.177116 2.184374 0.000000 11 H 4.307891 2.177119 2.284266 2.920736 1.123593 12 H 3.554613 2.184385 2.920602 2.312126 1.118801 13 H 2.486236 3.482768 4.162773 4.183489 2.191725 14 H 4.326723 2.191703 2.516936 2.524892 3.482791 15 O 5.477234 3.342839 2.824421 4.411775 3.343000 16 C 3.211248 2.993934 3.334605 4.038005 2.571293 17 C 3.786370 2.571351 2.755146 3.568381 2.994004 18 C 4.558956 3.451246 3.356037 4.545983 2.905089 19 O 5.188480 4.332397 4.210371 5.359879 3.468873 20 C 5.169584 2.905018 2.460432 3.923307 3.451391 21 O 6.200465 3.468592 2.760065 4.300377 4.332408 22 H 3.159035 4.022163 4.430299 5.013133 3.524372 23 H 4.050437 3.524471 3.740616 4.407568 4.022189 11 12 13 14 15 11 H 0.000000 12 H 1.802435 0.000000 13 H 2.517014 2.524931 0.000000 14 H 4.162648 4.183649 4.812485 0.000000 15 O 2.824540 4.411902 4.043523 4.042864 0.000000 16 C 2.754842 3.568413 2.261162 3.542334 2.408225 17 C 3.334559 4.038121 3.542389 2.261006 2.408164 18 C 2.460250 3.923410 2.872255 4.384410 1.402465 19 O 2.760053 4.300728 3.068992 5.541947 2.225298 20 C 3.356181 4.546097 4.384773 2.871554 1.402440 21 O 4.210511 5.359812 5.542224 3.067860 2.225329 22 H 3.740221 4.407582 2.544654 4.283782 3.225108 23 H 4.430219 5.013217 4.283656 2.544692 3.225079 16 17 18 19 20 16 C 0.000000 17 C 1.545111 0.000000 18 C 1.513628 2.411459 0.000000 19 O 2.505775 3.621749 1.220900 0.000000 20 C 2.411513 1.513594 2.280903 3.403744 0.000000 21 O 3.621782 2.505696 3.403780 4.425879 1.220899 22 H 1.113585 2.247824 2.189565 2.916293 3.228399 23 H 2.247803 1.113590 3.228348 4.407430 2.189581 21 22 23 21 O 0.000000 22 H 4.407511 0.000000 23 H 2.916327 2.467517 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2687908 0.9199871 0.6905085 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5162885214 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.145923936280 A.U. after 12 cycles Convg = 0.4236D-08 -V/T = 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.24D-04 Max=6.57D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.20D-04 Max=1.14D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=2.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.86D-06 Max=4.71D-05 LinEq1: Iter= 7 NonCon= 44 RMS=9.10D-07 Max=6.60D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.05D-07 Max=6.22D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=7.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=7.63D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357190 0.000509479 0.000173297 2 6 -0.028519097 0.008872376 -0.021383147 3 6 -0.028581023 -0.008888896 -0.021405007 4 6 -0.000375781 -0.000499767 0.000170310 5 1 0.001537881 -0.000695709 0.003370859 6 1 0.001535320 0.000697863 0.003370740 7 6 -0.001460914 0.000059447 -0.007695978 8 1 0.000705877 -0.000174523 0.001050280 9 1 0.001333738 -0.000300624 -0.002693179 10 6 -0.001458798 -0.000065905 -0.007691606 11 1 0.000706953 0.000174083 0.001053742 12 1 0.001336462 0.000299369 -0.002695073 13 1 -0.001172700 -0.000569750 -0.001020344 14 1 -0.001168753 0.000568645 -0.001019991 15 8 0.000376248 0.000007128 -0.011315805 16 6 0.023073448 0.004881514 0.029010191 17 6 0.023041398 -0.004874439 0.028998656 18 6 0.007200189 0.000199653 0.007194212 19 8 -0.002407686 -0.001915627 -0.003416891 20 6 0.007181757 -0.000194125 0.007195669 21 8 -0.002425857 0.001911200 -0.003416626 22 1 -0.000050283 -0.001697128 0.001082652 23 1 -0.000051188 0.001695733 0.001083039 ------------------------------------------------------------------- Cartesian Forces: Max 0.029010191 RMS 0.009372601 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 = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 3.71421 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389289 -0.672124 -0.673513 2 6 0 1.198136 -1.286906 -0.006867 3 6 0 1.198327 1.287103 -0.007014 4 6 0 2.389388 0.672016 -0.673577 5 1 0 3.120313 -1.307474 -1.182338 6 1 0 3.120544 1.307176 -1.182453 7 6 0 1.027154 -0.760906 1.424402 8 1 0 0.050374 -1.143181 1.826223 9 1 0 1.833892 -1.157439 2.090040 10 6 0 1.027172 0.761366 1.424306 11 1 0 0.050323 1.143714 1.825904 12 1 0 1.833781 1.157981 2.090048 13 1 0 1.225249 2.403331 -0.011824 14 1 0 1.224871 -2.403147 -0.011434 15 8 0 -2.006746 -0.000162 0.246269 16 6 0 -0.032118 0.774744 -0.894656 17 6 0 -0.032032 -0.774593 -0.894682 18 6 0 -1.333233 1.140506 -0.211494 19 8 0 -1.829576 2.212044 0.097641 20 6 0 -1.333006 -1.140662 -0.211495 21 8 0 -1.828893 -2.212362 0.097805 22 1 0 0.034057 1.223576 -1.913446 23 1 0 0.034285 -1.223366 -1.913491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497070 0.000000 3 C 2.387715 2.574009 0.000000 4 C 1.344141 2.387669 1.497085 0.000000 5 H 1.094060 2.253202 3.436167 2.170592 0.000000 6 H 2.170572 3.436120 2.253215 1.094062 2.614650 7 C 2.502906 1.534418 2.504514 2.882787 3.387498 8 H 3.455589 2.167540 3.253434 3.874910 4.301506 9 H 2.860284 2.194987 3.282889 3.360515 3.519353 10 C 2.882898 2.504576 1.534396 2.502944 3.931403 11 H 3.874934 3.253373 2.167501 3.455594 4.947997 12 H 3.360825 3.283073 2.195026 2.860504 4.294431 13 H 3.354288 3.690340 1.116563 2.188741 4.327983 14 H 2.188757 1.116570 3.690348 3.354275 2.482783 15 O 4.541218 3.462811 3.463192 4.541358 5.480576 16 C 2.829407 2.559706 1.601379 2.433746 3.788959 17 C 2.433560 1.601248 2.559752 2.829283 3.209982 18 C 4.166085 3.513123 2.544032 3.780332 5.173898 19 O 5.168358 4.628240 3.167754 4.556985 6.206992 20 C 3.780008 2.543607 3.513331 4.165997 4.560965 21 O 4.556350 3.167069 4.628315 5.168033 5.191553 22 H 3.267756 3.360453 2.234735 2.718285 4.057795 23 H 2.717987 2.234681 3.360372 3.267471 3.172574 6 7 8 9 10 6 H 0.000000 7 C 3.931276 0.000000 8 H 4.947962 1.123252 0.000000 9 H 4.294067 1.118543 1.802981 0.000000 10 C 3.387522 1.522272 2.177836 2.185363 0.000000 11 H 4.301533 2.177839 2.286895 2.923386 1.123256 12 H 3.519556 2.185374 2.923268 2.315420 1.118541 13 H 2.482755 3.480572 4.163712 4.179397 2.190378 14 H 4.327974 2.190359 2.518718 2.517715 3.480600 15 O 5.480829 3.342347 2.834517 4.414667 3.342507 16 C 3.210232 2.976291 3.329929 4.015437 2.549482 17 C 3.788841 2.549552 2.746993 3.540736 2.976372 18 C 4.561434 3.444263 3.358851 4.539635 2.896740 19 O 5.192409 4.331239 4.216603 5.361349 3.467782 20 C 5.173855 2.896675 2.462932 3.914918 3.444414 21 O 6.206701 3.467505 2.768072 4.300914 4.331255 22 H 3.172970 4.008196 4.425712 4.993649 3.512905 23 H 4.057469 3.513002 3.740608 4.389896 4.008225 11 12 13 14 15 11 H 0.000000 12 H 1.802969 0.000000 13 H 2.518795 2.517751 0.000000 14 H 4.163604 4.179549 4.806478 0.000000 15 O 2.834649 4.414801 4.035986 4.035357 0.000000 16 C 2.746704 3.540749 2.238897 3.529745 2.408599 17 C 3.329906 4.015559 3.529787 2.238777 2.408528 18 C 2.462768 3.915019 2.860145 4.375088 1.401531 19 O 2.768076 4.301269 3.062765 5.535479 2.224260 20 C 3.359012 4.539757 4.375433 2.859480 1.401504 21 O 4.216756 5.361290 5.535741 3.061668 2.224298 22 H 3.740238 4.389905 2.535138 4.264834 3.213531 23 H 4.425652 4.993728 4.264699 2.535192 3.213503 16 17 18 19 20 16 C 0.000000 17 C 1.549338 0.000000 18 C 1.514396 2.414016 0.000000 19 O 2.506260 3.624344 1.220702 0.000000 20 C 2.414083 1.514359 2.281167 3.403348 0.000000 21 O 3.624388 2.506176 3.403390 4.424406 1.220702 22 H 1.115240 2.243864 2.184726 2.914561 3.217937 23 H 2.243853 1.115242 3.217886 4.395528 2.184746 21 22 23 21 O 0.000000 22 H 4.395609 0.000000 23 H 2.914594 2.446941 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2739391 0.9235282 0.6915868 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0527204990 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.151427833646 A.U. after 12 cycles Convg = 0.3921D-08 -V/T = 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.38D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.27D-03 Max=3.21D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.98D-04 Max=5.37D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.18D-04 Max=1.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.51D-06 Max=4.48D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.81D-07 Max=6.21D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.03D-07 Max=6.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.37D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=6.91D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341257 0.000251998 0.000797050 2 6 -0.019591362 0.005359447 -0.015493814 3 6 -0.019648603 -0.005376448 -0.015514401 4 6 -0.000360880 -0.000241860 0.000793490 5 1 0.001308426 -0.000541286 0.003089153 6 1 0.001305550 0.000543738 0.003089033 7 6 -0.000893983 -0.000013891 -0.007258511 8 1 0.000711664 -0.000201115 0.000886372 9 1 0.001213889 -0.000167918 -0.002409090 10 6 -0.000893219 0.000006974 -0.007256599 11 1 0.000712890 0.000200659 0.000889718 12 1 0.001216533 0.000166949 -0.002411730 13 1 -0.000999645 -0.000346568 -0.000926098 14 1 -0.000995526 0.000345385 -0.000925634 15 8 -0.000252566 0.000007166 -0.010727458 16 6 0.014901020 0.002497004 0.021974155 17 6 0.014876070 -0.002492111 0.021963288 18 6 0.006390153 0.000271641 0.007160772 19 8 -0.002414301 -0.001587670 -0.003337254 20 6 0.006372548 -0.000266105 0.007160370 21 8 -0.002432856 0.001584882 -0.003336640 22 1 -0.000091827 -0.001424899 0.000896915 23 1 -0.000092718 0.001424025 0.000896912 ------------------------------------------------------------------- Cartesian Forces: Max 0.021974155 RMS 0.006837907 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 = 0.26507 NET REACTION COORDINATE UP TO THIS POINT = 3.97929 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389083 -0.671951 -0.672504 2 6 0 1.186070 -1.284064 -0.016907 3 6 0 1.186219 1.284248 -0.017068 4 6 0 2.389166 0.671852 -0.672571 5 1 0 3.132675 -1.312348 -1.155487 6 1 0 3.132878 1.312074 -1.155604 7 6 0 1.026824 -0.760951 1.418860 8 1 0 0.056845 -1.145283 1.833754 9 1 0 1.845112 -1.158340 2.069592 10 6 0 1.026842 0.761405 1.418765 11 1 0 0.056806 1.145812 1.833467 12 1 0 1.845027 1.158875 2.069573 13 1 0 1.216998 2.401357 -0.019969 14 1 0 1.216660 -2.401184 -0.019575 15 8 0 -2.007260 -0.000158 0.240126 16 6 0 -0.023414 0.775908 -0.880098 17 6 0 -0.023344 -0.775755 -0.880131 18 6 0 -1.328655 1.140761 -0.205848 19 8 0 -1.831073 2.211270 0.095705 20 6 0 -1.328440 -1.140913 -0.205850 21 8 0 -1.830402 -2.211590 0.095870 22 1 0 0.032581 1.211996 -1.906680 23 1 0 0.032802 -1.211792 -1.906724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500577 0.000000 3 C 2.388136 2.568312 0.000000 4 C 1.343803 2.388084 1.500598 0.000000 5 H 1.093760 2.255314 3.439040 2.173261 0.000000 6 H 2.173240 3.438986 2.255332 1.093761 2.624422 7 C 2.497493 1.536370 2.504024 2.878018 3.371337 8 H 3.456111 2.172407 3.256324 3.875999 4.292343 9 H 2.837529 2.191717 3.279410 3.341416 3.476014 10 C 2.878127 2.504087 1.536354 2.497526 3.919408 11 H 3.876037 3.256288 2.172376 3.456120 4.943416 12 H 3.341692 3.279569 2.191761 2.837716 4.262158 13 H 3.353328 3.685552 1.117537 2.188848 4.330222 14 H 2.188867 1.117542 3.685558 3.353315 2.479310 15 O 4.540048 3.451353 3.451689 4.540174 5.485300 16 C 2.821264 2.539967 1.570491 2.423723 3.794410 17 C 2.423569 1.570419 2.539986 2.821143 3.213131 18 C 4.162364 3.498473 2.526028 3.776228 5.179095 19 O 5.168446 4.618787 3.158503 4.557464 6.214513 20 C 3.775933 2.525659 3.498650 4.162276 4.564291 21 O 4.556856 3.157867 4.618835 5.168123 5.196794 22 H 3.259685 3.336479 2.215114 2.714456 4.067823 23 H 2.714183 2.215098 3.336373 3.259402 3.191188 6 7 8 9 10 6 H 0.000000 7 C 3.919281 0.000000 8 H 4.943364 1.122812 0.000000 9 H 4.261828 1.118465 1.803798 0.000000 10 C 3.371350 1.522356 2.179121 2.185992 0.000000 11 H 4.292366 2.179123 2.291095 2.926245 1.122816 12 H 3.476176 2.186004 2.926149 2.317215 1.118463 13 H 2.479274 3.479453 4.166642 4.175193 2.189877 14 H 4.330212 2.189862 2.521366 2.510823 3.479486 15 O 5.485530 3.342737 2.848069 4.419175 3.342895 16 C 3.213340 2.958064 3.326020 3.991663 2.527453 17 C 3.794292 2.527535 2.740101 3.512601 2.958154 18 C 4.564719 3.435763 3.362378 4.531699 2.886459 19 O 5.197609 4.330406 4.225104 5.363287 3.467027 20 C 5.179048 2.886404 2.465567 3.905045 3.435919 21 O 6.214221 3.466756 2.778301 4.302827 4.330426 22 H 3.191547 3.992525 4.421334 4.971368 3.500024 23 H 4.067500 3.500122 3.741147 4.370174 3.992556 11 12 13 14 15 11 H 0.000000 12 H 1.803788 0.000000 13 H 2.521441 2.510851 0.000000 14 H 4.166558 4.175333 4.802541 0.000000 15 O 2.848219 4.419316 4.028742 4.028155 0.000000 16 C 2.739835 3.512591 2.218226 3.517413 2.406829 17 C 3.326027 3.991786 3.517438 2.218149 2.406751 18 C 2.465428 3.905141 2.846753 4.365627 1.400390 19 O 2.778328 4.303185 3.056183 5.529620 2.223131 20 C 3.362563 4.531828 4.365946 2.846141 1.400362 21 O 4.225274 5.363237 5.529859 3.055137 2.223178 22 H 3.740810 4.370168 2.525292 4.244794 3.199850 23 H 4.421301 4.971435 4.244645 2.525372 3.199825 16 17 18 19 20 16 C 0.000000 17 C 1.551663 0.000000 18 C 1.513732 2.414856 0.000000 19 O 2.506011 3.625253 1.220389 0.000000 20 C 2.414934 1.513695 2.281674 3.403044 0.000000 21 O 3.625308 2.505924 3.403093 4.422860 1.220389 22 H 1.116771 2.237875 2.179648 2.912268 3.206459 23 H 2.237873 1.116770 3.206408 4.381908 2.179674 21 22 23 21 O 0.000000 22 H 4.381991 0.000000 23 H 2.912303 2.423788 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794949 0.9270224 0.6924172 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5986861638 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.155233537851 A.U. after 12 cycles Convg = 0.4046D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.11D-03 Max=3.00D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.72D-04 Max=4.32D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.16D-04 Max=1.19D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.43D-05 Max=2.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.40D-06 Max=5.36D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.30D-07 Max=5.59D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.00D-07 Max=5.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.03D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.12D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059004 -0.000003234 0.001475529 2 6 -0.009777226 0.001539146 -0.008988958 3 6 -0.009819133 -0.001552142 -0.009001702 4 6 0.000039726 0.000013956 0.001471362 5 1 0.000995240 -0.000277129 0.002565538 6 1 0.000992202 0.000279785 0.002565254 7 6 0.000115754 -0.000137793 -0.006096211 8 1 0.000683129 -0.000200589 0.000634254 9 1 0.000984732 0.000009861 -0.001865413 10 6 0.000115723 0.000130546 -0.006096233 11 1 0.000684511 0.000200129 0.000637161 12 1 0.000987001 -0.000010661 -0.001868452 13 1 -0.000694944 -0.000088933 -0.000746098 14 1 -0.000691011 0.000087999 -0.000745703 15 8 -0.001343843 0.000006630 -0.009255602 16 6 0.006285228 0.000328670 0.013442414 17 6 0.006275338 -0.000330191 0.013438418 18 6 0.004714995 0.000358659 0.006559380 19 8 -0.002421174 -0.000985207 -0.002949303 20 6 0.004700669 -0.000353928 0.006557732 21 8 -0.002439810 0.000985025 -0.002948738 22 1 -0.000222795 -0.001012708 0.000607686 23 1 -0.000223316 0.001012109 0.000607689 ------------------------------------------------------------------- Cartesian Forces: Max 0.013442414 RMS 0.004096638 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 = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 4.24363 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389639 -0.671904 -0.669713 2 6 0 1.177934 -1.283953 -0.025881 3 6 0 1.178035 1.284123 -0.026054 4 6 0 2.389696 0.671821 -0.669786 5 1 0 3.149419 -1.316396 -1.120796 6 1 0 3.149572 1.316166 -1.120921 7 6 0 1.028103 -0.761204 1.411435 8 1 0 0.066853 -1.148603 1.841949 9 1 0 1.860151 -1.157073 2.045815 10 6 0 1.028121 0.761646 1.411339 11 1 0 0.066834 1.149125 1.841706 12 1 0 1.860104 1.157596 2.045752 13 1 0 1.208895 2.401793 -0.030346 14 1 0 1.208618 -2.401632 -0.029948 15 8 0 -2.009740 -0.000152 0.231626 16 6 0 -0.019064 0.775674 -0.866816 17 6 0 -0.018998 -0.775528 -0.866849 18 6 0 -1.323804 1.141271 -0.197519 19 8 0 -1.833756 2.210776 0.092997 20 6 0 -1.323605 -1.141418 -0.197523 21 8 0 -1.833105 -2.211093 0.093161 22 1 0 0.027296 1.199988 -1.900134 23 1 0 0.027515 -1.199798 -1.900175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502449 0.000000 3 C 2.389209 2.568076 0.000000 4 C 1.343725 2.389150 1.502474 0.000000 5 H 1.093669 2.255360 3.442022 2.175683 0.000000 6 H 2.175663 3.441961 2.255375 1.093670 2.632562 7 C 2.488560 1.536747 2.504439 2.870362 3.349689 8 H 3.454131 2.177523 3.262256 3.875353 4.278812 9 H 2.808886 2.184821 3.273738 3.316589 3.422722 10 C 2.870466 2.504500 1.536735 2.488582 3.902547 11 H 3.875409 3.262253 2.177503 3.454143 4.935337 12 H 3.316810 3.273863 2.184859 2.809020 4.220189 13 H 3.354186 3.685879 1.118104 2.189973 4.333549 14 H 2.189992 1.118107 3.685883 3.354169 2.476771 15 O 4.540727 3.446117 3.446400 4.540830 5.493494 16 C 2.817123 2.526270 1.548692 2.419035 3.805332 17 C 2.418912 1.548667 2.526260 2.816996 3.224267 18 C 4.159354 3.488533 2.511773 3.772731 5.186742 19 O 5.169974 4.614925 3.153370 4.559361 6.224650 20 C 3.772478 2.511468 3.488675 4.159264 4.570667 21 O 4.558799 3.152794 4.614945 5.169655 5.205740 22 H 3.255546 3.317644 2.200785 2.715447 4.084998 23 H 2.715206 2.200801 3.317512 3.255260 3.219832 6 7 8 9 10 6 H 0.000000 7 C 3.902425 0.000000 8 H 4.935265 1.122240 0.000000 9 H 4.219922 1.118684 1.804868 0.000000 10 C 3.349685 1.522850 2.181402 2.185479 0.000000 11 H 4.278824 2.181405 2.297728 2.928515 1.122243 12 H 3.422820 2.185492 2.928453 2.314669 1.118683 13 H 2.476725 3.480799 4.173135 4.171344 2.191168 14 H 4.333537 2.191158 2.525412 2.506434 3.480835 15 O 5.493685 3.346587 2.867808 4.427845 3.346739 16 C 3.224431 2.940914 3.323798 3.968675 2.507346 17 C 3.805204 2.507430 2.735716 3.487175 2.941004 18 C 4.571034 3.426311 3.367028 4.522444 2.874733 19 O 5.206484 4.331418 4.237520 5.366643 3.468190 20 C 5.186684 2.874689 2.468374 3.894754 3.426471 21 O 6.224357 3.467930 2.792308 4.308591 4.331442 22 H 3.220136 3.976730 4.418216 4.948294 3.487069 23 H 4.084673 3.487163 3.742681 4.351002 3.976757 11 12 13 14 15 11 H 0.000000 12 H 1.804861 0.000000 13 H 2.525482 2.506448 0.000000 14 H 4.173084 4.171458 4.803425 0.000000 15 O 2.867988 4.427993 4.024622 4.024097 0.000000 16 C 2.735495 3.487146 2.202687 3.507538 2.402347 17 C 3.323842 3.968783 3.507539 2.202648 2.402272 18 C 2.468273 3.894842 2.833977 4.358142 1.399114 19 O 2.792369 4.308949 3.051135 5.526795 2.222248 20 C 3.367248 4.522582 4.358422 2.833439 1.399085 21 O 4.237717 5.366607 5.527001 3.050171 2.222304 22 H 3.742395 4.350977 2.517264 4.226676 3.183435 23 H 4.418219 4.948336 4.226509 2.517372 3.183415 16 17 18 19 20 16 C 0.000000 17 C 1.551202 0.000000 18 C 1.511280 2.413429 0.000000 19 O 2.504769 3.623901 1.219955 0.000000 20 C 2.413508 1.511248 2.282688 3.403212 0.000000 21 O 3.623959 2.504685 3.403267 4.421869 1.219956 22 H 1.118007 2.229908 2.174355 2.908226 3.194683 23 H 2.229907 1.118003 3.194636 4.366815 2.174386 21 22 23 21 O 0.000000 22 H 4.366898 0.000000 23 H 2.908266 2.399786 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850947 0.9296427 0.6923816 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0474881231 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.157417365792 A.U. after 12 cycles Convg = 0.4606D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.94D-03 Max=2.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.45D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.18D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.44D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=2.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=5.47D-07 Max=7.04D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.29D-08 Max=6.70D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=8.58D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.24D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000975295 -0.000200318 0.001989088 2 6 -0.002206395 -0.001009427 -0.003922561 3 6 -0.002229379 0.001003240 -0.003926046 4 6 0.000959533 0.000211866 0.001984627 5 1 0.000566613 0.000079836 0.001727765 6 1 0.000564022 -0.000077231 0.001727060 7 6 0.001515172 -0.000250215 -0.003999915 8 1 0.000585246 -0.000136569 0.000297266 9 1 0.000626776 0.000152197 -0.001059467 10 6 0.001515544 0.000243192 -0.004000332 11 1 0.000586703 0.000136077 0.000299229 12 1 0.000628165 -0.000153106 -0.001062020 13 1 -0.000284219 0.000084578 -0.000476358 14 1 -0.000281071 -0.000085027 -0.000476311 15 8 -0.002881115 0.000004719 -0.006495246 16 6 0.000432817 -0.000518523 0.005556515 17 6 0.000436050 0.000509913 0.005560432 18 6 0.002005765 0.000386941 0.004902969 19 8 -0.002384117 -0.000156312 -0.002064122 20 6 0.001998106 -0.000384473 0.004902026 21 8 -0.002402476 0.000159576 -0.002064284 22 1 -0.000363583 -0.000478251 0.000299652 23 1 -0.000363451 0.000477316 0.000300033 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495246 RMS 0.002053506 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 = 0.26175 NET REACTION COORDINATE UP TO THIS POINT = 4.50538 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393138 -0.671962 -0.663931 2 6 0 1.176037 -1.286854 -0.033270 3 6 0 1.176090 1.287013 -0.033449 4 6 0 2.393160 0.671913 -0.664017 5 1 0 3.169767 -1.316884 -1.084573 6 1 0 3.169846 1.316725 -1.084725 7 6 0 1.033916 -0.761748 1.403442 8 1 0 0.080875 -1.151950 1.847892 9 1 0 1.877711 -1.153491 2.025245 10 6 0 1.033937 0.762171 1.403345 11 1 0 0.080885 1.152461 1.847701 12 1 0 1.877709 1.153988 2.025129 13 1 0 1.205082 2.404805 -0.041481 14 1 0 1.204893 -2.404652 -0.041087 15 8 0 -2.017155 -0.000145 0.221672 16 6 0 -0.019936 0.774898 -0.857679 17 6 0 -0.019861 -0.774779 -0.857699 18 6 0 -1.321855 1.141950 -0.187775 19 8 0 -1.838683 2.211231 0.090032 20 6 0 -1.321669 -1.142094 -0.187777 21 8 0 -1.838070 -2.211539 0.090195 22 1 0 0.015863 1.192238 -1.895011 23 1 0 0.016090 -1.192087 -1.895034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502385 0.000000 3 C 2.390878 2.573867 0.000000 4 C 1.343875 2.390816 1.502407 0.000000 5 H 1.093626 2.254130 3.443820 2.176074 0.000000 6 H 2.176056 3.443756 2.254135 1.093626 2.633610 7 C 2.475798 1.536254 2.506450 2.859601 3.325696 8 H 3.447638 2.180906 3.269172 3.870766 4.262372 9 H 2.780144 2.178902 3.269029 3.290884 3.371509 10 C 2.859685 2.506504 1.536243 2.475808 3.882522 11 H 3.870831 3.269200 2.180895 3.447647 4.923118 12 H 3.291019 3.269107 2.178924 2.780215 4.176706 13 H 3.356399 3.691782 1.118196 2.191346 4.335781 14 H 2.191364 1.118198 3.691785 3.356378 2.476456 15 O 4.548220 3.452113 3.452343 4.548295 5.508560 16 C 2.820260 2.522067 1.540161 2.423045 3.821157 17 C 2.422948 1.540154 2.522037 2.820124 3.243312 18 C 4.161511 3.487467 2.506908 3.774796 5.198537 19 O 5.175864 4.619560 3.155674 4.565806 6.237938 20 C 3.774590 2.506663 3.487574 4.161415 4.583426 21 O 4.565317 3.155174 4.619558 5.175562 5.221008 22 H 3.262244 3.310284 2.195569 2.727201 4.110914 23 H 2.726995 2.195592 3.310142 3.261957 3.258543 6 7 8 9 10 6 H 0.000000 7 C 3.882424 0.000000 8 H 4.923042 1.121642 0.000000 9 H 4.176541 1.118968 1.805567 0.000000 10 C 3.325677 1.523919 2.183989 2.183684 0.000000 11 H 4.262368 2.183994 2.304411 2.928740 1.121644 12 H 3.371541 2.183695 2.928716 2.307480 1.118967 13 H 2.476403 3.484846 4.181397 4.169563 2.194324 14 H 4.335766 2.194318 2.530004 2.507551 3.484878 15 O 5.508702 3.359413 2.893610 4.444441 3.359559 16 C 3.243430 2.929941 3.323105 3.953606 2.494602 17 C 3.821015 2.494670 2.733612 3.472112 2.930021 18 C 4.583715 3.421359 3.372473 4.517048 2.868039 19 O 5.221643 4.337681 4.252736 5.373824 3.475127 20 C 5.198462 2.868000 2.472080 3.890196 3.421516 21 O 6.237652 3.474884 2.809729 4.320984 4.337711 22 H 3.258783 3.966647 4.416874 4.933288 3.478589 23 H 4.110586 3.478665 3.743702 4.340012 3.966666 11 12 13 14 15 11 H 0.000000 12 H 1.805564 0.000000 13 H 2.530058 2.507558 0.000000 14 H 4.181383 4.169635 4.809456 0.000000 15 O 2.893828 4.444597 4.029372 4.028931 0.000000 16 C 2.733459 3.472082 2.196234 3.503793 2.398869 17 C 3.323190 3.953683 3.503776 2.196215 2.398809 18 C 2.472034 3.890283 2.828713 4.357104 1.398380 19 O 2.809828 4.321334 3.052748 5.530544 2.222468 20 C 3.372730 4.517185 4.357334 2.828265 1.398355 21 O 4.252964 5.373803 5.530709 3.051909 2.222526 22 H 3.743488 4.339981 2.513987 4.217635 3.167852 23 H 4.416918 4.933293 4.217463 2.514097 3.167847 16 17 18 19 20 16 C 0.000000 17 C 1.549677 0.000000 18 C 1.509467 2.412020 0.000000 19 O 2.503807 3.622508 1.219692 0.000000 20 C 2.412080 1.509443 2.284043 3.404301 0.000000 21 O 3.622552 2.503731 3.404355 4.422770 1.219694 22 H 1.118710 2.224061 2.169487 2.901393 3.186337 23 H 2.224058 1.118705 3.186308 4.354681 2.169521 21 22 23 21 O 0.000000 22 H 4.354746 0.000000 23 H 2.901435 2.384325 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2893552 0.9291382 0.6903691 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1337073020 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158546836423 A.U. after 12 cycles Convg = 0.4110D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.55D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.53D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.21D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.18D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=3.45D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.02D-07 Max=8.63D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.91D-08 Max=6.19D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.34D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001677299 -0.000189907 0.001683459 2 6 0.000225159 -0.000852260 -0.001788460 3 6 0.000212026 0.000850266 -0.001789113 4 6 0.001667605 0.000201478 0.001679618 5 1 0.000215806 0.000208116 0.000866966 6 1 0.000214461 -0.000205788 0.000865936 7 6 0.002294824 -0.000192041 -0.001827116 8 1 0.000400797 -0.000032469 0.000068990 9 1 0.000337422 0.000094359 -0.000416090 10 6 0.002295602 0.000186161 -0.001827122 11 1 0.000401948 0.000031938 0.000069948 12 1 0.000337958 -0.000095276 -0.000417546 13 1 -0.000020334 0.000059239 -0.000237208 14 1 -0.000018135 -0.000059393 -0.000237450 15 8 -0.003502652 0.000001970 -0.003566269 16 6 -0.000646875 -0.000144445 0.001858803 17 6 -0.000643086 0.000134871 0.001863608 18 6 -0.000302395 0.000213254 0.002398223 19 8 -0.002120886 0.000171284 -0.000964266 20 6 -0.000304522 -0.000213759 0.002400067 21 8 -0.002138389 -0.000166290 -0.000965266 22 1 -0.000291938 -0.000117944 0.000139895 23 1 -0.000291694 0.000116637 0.000140393 ------------------------------------------------------------------- Cartesian Forces: Max 0.003566269 RMS 0.001173883 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 = 0.25992 NET REACTION COORDINATE UP TO THIS POINT = 4.76530 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400001 -0.671981 -0.657579 2 6 0 1.177919 -1.288943 -0.038953 3 6 0 1.177922 1.289097 -0.039134 4 6 0 2.399990 0.671987 -0.657680 5 1 0 3.188245 -1.315844 -1.057197 6 1 0 3.188246 1.315779 -1.057388 7 6 0 1.044858 -0.762248 1.397912 8 1 0 0.096910 -1.153218 1.851473 9 1 0 1.895734 -1.151622 2.011632 10 6 0 1.044880 0.762645 1.397814 11 1 0 0.096946 1.153706 1.851328 12 1 0 1.895771 1.152085 2.011471 13 1 0 1.205968 2.406837 -0.050597 14 1 0 1.205887 -2.406688 -0.050218 15 8 0 -2.029082 -0.000141 0.211808 16 6 0 -0.022481 0.774570 -0.851143 17 6 0 -0.022392 -0.774493 -0.851142 18 6 0 -1.324853 1.142274 -0.181193 19 8 0 -1.845922 2.211727 0.087951 20 6 0 -1.324672 -1.142424 -0.181183 21 8 0 -1.845371 -2.212021 0.088110 22 1 0 0.004440 1.189165 -1.890300 23 1 0 0.004673 -1.189083 -1.890294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502273 0.000000 3 C 2.392024 2.578040 0.000000 4 C 1.343968 2.391971 1.502290 0.000000 5 H 1.093427 2.253653 3.444353 2.175415 0.000000 6 H 2.175401 3.444300 2.253654 1.093427 2.631623 7 C 2.463657 1.536130 2.508152 2.849364 3.305773 8 H 3.439645 2.181906 3.272290 3.864117 4.247724 9 H 2.758446 2.176927 3.267722 3.271858 3.333956 10 C 2.849411 2.508190 1.536122 2.463655 3.865386 11 H 3.864169 3.272339 2.181899 3.439649 4.910633 12 H 3.271894 3.267746 2.176938 2.758459 4.144621 13 H 3.357568 3.695905 1.118150 2.191790 4.336014 14 H 2.191804 1.118151 3.695907 3.357548 2.476629 15 O 4.563329 3.465364 3.465541 4.563381 5.528286 16 C 2.828143 2.521646 1.537876 2.432348 3.836802 17 C 2.432275 1.537874 2.521609 2.828014 3.262470 18 C 4.170491 3.492122 2.511099 3.784529 5.213230 19 O 5.186468 4.627571 3.164021 4.577612 6.252836 20 C 3.784370 2.510908 3.492197 4.170400 4.600423 21 O 4.577222 3.163622 4.627561 5.186212 5.239480 22 H 3.274473 3.308407 2.194051 2.743261 4.135909 23 H 2.743096 2.194070 3.308275 3.274212 3.293213 6 7 8 9 10 6 H 0.000000 7 C 3.865334 0.000000 8 H 4.910578 1.121241 0.000000 9 H 4.144580 1.119041 1.805941 0.000000 10 C 3.305751 1.524893 2.185174 2.182921 0.000000 11 H 4.247709 2.185178 2.306924 2.928460 1.121241 12 H 3.333943 2.182929 2.928467 2.303707 1.119041 13 H 2.476583 3.488157 4.185913 4.170276 2.197091 14 H 4.336001 2.197088 2.533268 2.510439 3.488179 15 O 5.528383 3.381828 2.921973 4.468720 3.381966 16 C 3.262547 2.925623 3.321859 3.947815 2.489419 17 C 3.836662 2.489462 2.731629 3.466541 2.925691 18 C 4.600639 3.425830 3.379707 4.521352 2.872806 19 O 5.239979 4.349384 4.267020 5.386340 3.488885 20 C 5.213149 2.872759 2.480464 3.896092 3.425974 21 O 6.252587 3.488674 2.828952 4.338231 4.349427 22 H 3.293387 3.962679 4.415446 4.927611 3.475072 23 H 4.135603 3.475122 3.743075 4.336190 3.962692 11 12 13 14 15 11 H 0.000000 12 H 1.805940 0.000000 13 H 2.533295 2.510449 0.000000 14 H 4.185932 4.170295 4.813525 0.000000 15 O 2.922222 4.468879 4.040785 4.040439 0.000000 16 C 2.731548 3.466520 2.194141 3.502965 2.399268 17 C 3.321978 3.947861 3.502942 2.194131 2.399227 18 C 2.480481 3.896189 2.832177 4.360840 1.398392 19 O 2.829071 4.338553 3.061257 5.537363 2.222892 20 C 3.379986 4.521477 4.361014 2.831827 1.398373 21 O 4.267276 5.386341 5.537487 3.060590 2.222940 22 H 3.742939 4.336164 2.512151 4.214206 3.157296 23 H 4.415530 4.927584 4.214052 2.512241 3.157305 16 17 18 19 20 16 C 0.000000 17 C 1.549063 0.000000 18 C 1.510036 2.412308 0.000000 19 O 2.504447 3.622799 1.219706 0.000000 20 C 2.412345 1.510017 2.284697 3.405064 0.000000 21 O 3.622823 2.504383 3.405107 4.423748 1.219707 22 H 1.119134 2.221828 2.165701 2.895332 3.181811 23 H 2.221825 1.119131 3.181806 4.347835 2.165732 21 22 23 21 O 0.000000 22 H 4.347870 0.000000 23 H 2.895366 2.378248 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2924558 0.9249940 0.6867860 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8743407991 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159171459890 A.U. after 12 cycles Convg = 0.2558D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.13D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.25D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=3.56D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=8.08D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.94D-08 Max=6.25D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.21D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.74D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001257505 -0.000083450 0.000741266 2 6 0.000465926 -0.000158292 -0.000678096 3 6 0.000457813 0.000157897 -0.000678040 4 6 0.001252325 0.000093093 0.000739145 5 1 0.000085490 0.000097682 0.000350445 6 1 0.000084966 -0.000095927 0.000349738 7 6 0.001976849 -0.000077863 -0.000541832 8 1 0.000247608 0.000002022 0.000042089 9 1 0.000217213 0.000018078 -0.000159755 10 6 0.001976692 0.000073953 -0.000541861 11 1 0.000248172 -0.000002472 0.000042529 12 1 0.000217330 -0.000018606 -0.000160472 13 1 0.000029064 0.000004804 -0.000097363 14 1 0.000030558 -0.000004815 -0.000097639 15 8 -0.002565687 0.000000569 -0.002187716 16 6 -0.000391084 -0.000035726 0.000987164 17 6 -0.000389358 0.000028427 0.000990576 18 6 -0.000798704 0.000027229 0.000713120 19 8 -0.001673414 -0.000061642 -0.000350294 20 6 -0.000799962 -0.000029261 0.000716165 21 8 -0.001688539 0.000065353 -0.000351222 22 1 -0.000120380 -0.000035095 0.000085820 23 1 -0.000120383 0.000034041 0.000086236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565687 RMS 0.000727585 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 = 0.26189 NET REACTION COORDINATE UP TO THIS POINT = 5.02720 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406510 -0.671955 -0.654498 2 6 0 1.181331 -1.289322 -0.041380 3 6 0 1.181280 1.289476 -0.041560 4 6 0 2.406469 0.672033 -0.654610 5 1 0 3.200546 -1.315668 -1.042283 6 1 0 3.200479 1.315715 -1.042501 7 6 0 1.059103 -0.762515 1.396328 8 1 0 0.114939 -1.153483 1.857171 9 1 0 1.915506 -1.151360 2.002706 10 6 0 1.059118 0.762887 1.396229 11 1 0 0.114983 1.153937 1.857061 12 1 0 1.915558 1.151798 2.002512 13 1 0 1.208865 2.407183 -0.055429 14 1 0 1.208907 -2.407032 -0.055070 15 8 0 -2.042251 -0.000138 0.199919 16 6 0 -0.024319 0.774409 -0.844030 17 6 0 -0.024221 -0.774385 -0.844006 18 6 0 -1.330016 1.142358 -0.178472 19 8 0 -1.855085 2.211014 0.086406 20 6 0 -1.329844 -1.142523 -0.178439 21 8 0 -1.854620 -2.211292 0.086562 22 1 0 -0.001820 1.187108 -1.884494 23 1 0 -0.001594 -1.187113 -1.884453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502704 0.000000 3 C 2.392508 2.578799 0.000000 4 C 1.343989 2.392474 1.502716 0.000000 5 H 1.093269 2.253826 3.444657 2.175271 0.000000 6 H 2.175263 3.444622 2.253827 1.093269 2.631383 7 C 2.455523 1.536057 2.508609 2.842476 3.292200 8 H 3.433896 2.181774 3.272661 3.859101 4.237228 9 H 2.744384 2.176311 3.267383 3.259928 3.309121 10 C 2.842485 2.508629 1.536052 2.455514 3.853887 11 H 3.859133 3.272720 2.181770 3.433894 4.901617 12 H 3.259879 3.267362 2.176315 2.744351 4.124362 13 H 3.357727 3.696635 1.118133 2.191807 4.335931 14 H 2.191816 1.118133 3.696636 3.357714 2.476346 15 O 4.579611 3.480187 3.480312 4.579645 5.546225 16 C 2.834929 2.521275 1.537115 2.440306 3.848049 17 C 2.440258 1.537116 2.521245 2.834828 3.275885 18 C 4.180904 3.498390 2.519325 3.795950 5.226285 19 O 5.198234 4.635570 3.175708 4.591123 6.266644 20 C 3.795840 2.519193 3.498443 4.180836 4.615262 21 O 4.590855 3.175436 4.635568 5.198056 5.256533 22 H 3.281624 3.305998 2.192399 2.752776 4.150705 23 H 2.752660 2.192413 3.305895 3.281419 3.313529 6 7 8 9 10 6 H 0.000000 7 C 3.853884 0.000000 8 H 4.901591 1.121016 0.000000 9 H 4.124427 1.119071 1.806440 0.000000 10 C 3.292180 1.525402 2.185501 2.183015 0.000000 11 H 4.237206 2.185503 2.307420 2.928735 1.121016 12 H 3.309078 2.183018 2.928766 2.303158 1.119071 13 H 2.476316 3.489558 4.187249 4.171149 2.198509 14 H 4.335923 2.198507 2.534722 2.512058 3.489569 15 O 5.546287 3.410426 2.954684 4.498799 3.410550 16 C 3.275932 2.924918 3.321543 3.946569 2.488519 17 C 3.847936 2.488539 2.731196 3.465316 2.924975 18 C 4.615408 3.437503 3.391552 4.533442 2.886459 19 O 5.256873 4.364660 4.282107 5.403251 3.507889 20 C 5.226219 2.886410 2.496243 3.910213 3.437631 21 O 6.266465 3.507738 2.851873 4.359921 4.364727 22 H 3.313640 3.961109 4.414981 4.924926 3.474003 23 H 4.150458 3.474030 3.743589 4.334345 3.961121 11 12 13 14 15 11 H 0.000000 12 H 1.806441 0.000000 13 H 2.534722 2.512077 0.000000 14 H 4.187292 4.171124 4.814215 0.000000 15 O 2.954940 4.498950 4.053412 4.053170 0.000000 16 C 2.731179 3.465306 2.192848 3.502124 2.400375 17 C 3.321681 3.946592 3.502103 2.192843 2.400350 18 C 2.496308 3.910311 2.839161 4.365722 1.398484 19 O 2.851982 4.360178 3.073497 5.543862 2.221961 20 C 3.391831 4.533552 4.365843 2.838919 1.398471 21 O 4.282380 5.403284 5.543953 3.073039 2.221994 22 H 3.743525 4.334329 2.509944 4.210759 3.149237 23 H 4.415091 4.924883 4.210642 2.510010 3.149253 16 17 18 19 20 16 C 0.000000 17 C 1.548794 0.000000 18 C 1.511026 2.412869 0.000000 19 O 2.506242 3.623580 1.219788 0.000000 20 C 2.412889 1.511011 2.284881 3.404736 0.000000 21 O 3.623591 2.506196 3.404765 4.422306 1.219788 22 H 1.119550 2.220489 2.162550 2.892650 3.178278 23 H 2.220488 1.119548 3.178288 4.343614 2.162572 21 22 23 21 O 0.000000 22 H 4.343622 0.000000 23 H 2.892671 2.374221 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949734 0.9190464 0.6829399 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4861438087 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159531689771 A.U. after 11 cycles Convg = 0.9031D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.82D-03 Max=2.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.03D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=3.56D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=7.61D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.96D-08 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.14D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.71D-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 0.000468284 -0.000021802 0.000033280 2 6 0.000338665 -0.000000893 -0.000010115 3 6 0.000333999 0.000000995 -0.000009728 4 6 0.000465807 0.000028189 0.000032945 5 1 0.000018673 0.000026583 0.000071668 6 1 0.000018406 -0.000025585 0.000071476 7 6 0.001335385 -0.000027063 0.000060203 8 1 0.000161001 0.000004414 0.000053585 9 1 0.000131689 0.000006000 -0.000063244 10 6 0.001334082 0.000025267 0.000060281 11 1 0.000161125 -0.000004760 0.000053724 12 1 0.000131490 -0.000006142 -0.000063519 13 1 0.000025630 -0.000004096 -0.000014275 14 1 0.000026534 0.000004119 -0.000014481 15 8 -0.001408576 0.000000146 -0.001635844 16 6 -0.000106389 -0.000007926 0.000696912 17 6 -0.000105907 0.000003140 0.000699085 18 6 -0.000519911 -0.000010474 0.000139675 19 8 -0.001114008 -0.000166340 -0.000206458 20 6 -0.000521407 0.000008394 0.000141993 21 8 -0.001124709 0.000168525 -0.000207018 22 1 -0.000024889 -0.000015636 0.000054784 23 1 -0.000024974 0.000014945 0.000055069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635844 RMS 0.000438157 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 = 0.26172 NET REACTION COORDINATE UP TO THIS POINT = 5.28892 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.409297 -0.671929 -0.656146 2 6 0 1.185089 -1.289311 -0.039699 3 6 0 1.184990 1.289467 -0.039875 4 6 0 2.409234 0.672076 -0.656256 5 1 0 3.203676 -1.315781 -1.042750 6 1 0 3.203559 1.315932 -1.042966 7 6 0 1.074373 -0.762592 1.398730 8 1 0 0.133738 -1.153514 1.866458 9 1 0 1.935855 -1.151391 1.997958 10 6 0 1.074365 0.762946 1.398632 11 1 0 0.133754 1.153921 1.866363 12 1 0 1.935881 1.151831 1.997756 13 1 0 1.212444 2.407165 -0.054643 14 1 0 1.212602 -2.407009 -0.054304 15 8 0 -2.054468 -0.000137 0.185481 16 6 0 -0.024660 0.774453 -0.835507 17 6 0 -0.024558 -0.774481 -0.835458 18 6 0 -1.334770 1.142529 -0.177901 19 8 0 -1.864264 2.209761 0.084192 20 6 0 -1.334611 -1.142711 -0.177844 21 8 0 -1.863890 -2.210027 0.084345 22 1 0 -0.002806 1.185189 -1.877244 23 1 0 -0.002595 -1.185281 -1.877166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503280 0.000000 3 C 2.392863 2.578778 0.000000 4 C 1.344006 2.392846 1.503286 0.000000 5 H 1.093182 2.254219 3.445021 2.175337 0.000000 6 H 2.175333 3.445004 2.254221 1.093182 2.631714 7 C 2.452092 1.535828 2.508539 2.839559 3.286453 8 H 3.431272 2.181105 3.272215 3.856780 4.232534 9 H 2.738302 2.175941 3.267162 3.254838 3.298529 10 C 2.839546 2.508548 1.535827 2.452080 3.849080 11 H 3.856796 3.272272 2.181104 3.431266 4.897631 12 H 3.254754 3.267122 2.175941 2.738249 4.115956 13 H 3.357839 3.696607 1.118132 2.191980 4.336091 14 H 2.191984 1.118133 3.696608 3.357833 2.476323 15 O 4.591823 3.493909 3.493988 4.591844 5.557657 16 C 2.836960 2.521096 1.536725 2.442633 3.851517 17 C 2.442605 1.536726 2.521080 2.836898 3.279858 18 C 4.187960 3.504658 2.527811 3.803645 5.233425 19 O 5.207260 4.642995 3.187520 4.601687 6.275624 20 C 3.803584 2.527738 3.504699 4.187924 4.623209 21 O 4.601543 3.187378 4.643012 5.207168 5.267850 22 H 3.279971 3.303152 2.190356 2.751733 4.151236 23 H 2.751662 2.190365 3.303085 3.279835 3.315638 6 7 8 9 10 6 H 0.000000 7 C 3.849101 0.000000 8 H 4.897623 1.120885 0.000000 9 H 4.116063 1.119103 1.806910 0.000000 10 C 3.286436 1.525539 2.185511 2.183127 0.000000 11 H 4.232510 2.185513 2.307435 2.929053 1.120885 12 H 3.298473 2.183128 2.929091 2.303222 1.119103 13 H 2.476309 3.489802 4.187203 4.171308 2.198756 14 H 4.336087 2.198755 2.534665 2.512260 3.489807 15 O 5.557694 3.441359 2.990686 4.531350 3.441457 16 C 3.279884 2.926123 3.323065 3.947280 2.489852 17 C 3.851445 2.489857 2.732961 3.466054 2.926170 18 C 4.623292 3.452422 3.407012 4.549002 2.904043 19 O 5.268039 4.381607 4.298849 5.422245 3.529386 20 C 5.233387 2.904010 2.517009 3.928121 3.452531 21 O 6.275528 3.529315 2.877962 4.384141 4.381696 22 H 3.315703 3.960577 4.416275 4.922926 3.474183 23 H 4.151069 3.474193 3.746241 4.333050 3.960591 11 12 13 14 15 11 H 0.000000 12 H 1.806912 0.000000 13 H 2.534651 2.512282 0.000000 14 H 4.187255 4.171262 4.814174 0.000000 15 O 2.990908 4.531474 4.065154 4.065007 0.000000 16 C 2.732983 3.466052 2.192242 3.501828 2.400526 17 C 3.323197 3.947291 3.501817 2.192240 2.400513 18 C 2.517083 3.928196 2.846541 4.370766 1.398462 19 O 2.878021 4.384295 3.086159 5.549852 2.220379 20 C 3.407257 4.549097 4.370845 2.846402 1.398455 21 O 4.299107 5.422315 5.549920 3.085909 2.220397 22 H 3.746228 4.333041 2.508373 4.207638 3.141520 23 H 4.416386 4.922886 4.207562 2.508416 3.141539 16 17 18 19 20 16 C 0.000000 17 C 1.548934 0.000000 18 C 1.511394 2.413289 0.000000 19 O 2.508006 3.624359 1.219853 0.000000 20 C 2.413299 1.511386 2.285240 3.404155 0.000000 21 O 3.624364 2.507982 3.404170 4.419788 1.219853 22 H 1.119999 2.219481 2.159563 2.891713 3.175025 23 H 2.219481 1.119997 3.175041 4.340397 2.159577 21 22 23 21 O 0.000000 22 H 4.340387 0.000000 23 H 2.891721 2.370469 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962549 0.9132673 0.6797046 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0982191547 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159743609214 A.U. after 12 cycles Convg = 0.3119D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.05D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=3.50D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=7.11D-06 LinEq1: Iter= 8 NonCon= 3 RMS=9.98D-08 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.60D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045645 0.000000929 -0.000179212 2 6 0.000196759 0.000006220 0.000188599 3 6 0.000194434 -0.000006127 0.000188955 4 6 0.000044702 0.000002277 -0.000178852 5 1 -0.000003241 -0.000000585 -0.000028270 6 1 -0.000003416 0.000000990 -0.000028207 7 6 0.000802961 -0.000011589 0.000196942 8 1 0.000104526 0.000004692 0.000047201 9 1 0.000069564 0.000005294 -0.000027767 10 6 0.000801335 0.000010934 0.000197008 11 1 0.000104365 -0.000004924 0.000047181 12 1 0.000069320 -0.000005218 -0.000027765 13 1 0.000015670 -0.000001797 0.000013834 14 1 0.000016115 0.000001806 0.000013716 15 8 -0.000693160 0.000000036 -0.001112078 16 6 -0.000011109 -0.000003753 0.000490295 17 6 -0.000011044 0.000001235 0.000491512 18 6 -0.000293519 -0.000019185 0.000020589 19 8 -0.000576787 -0.000094553 -0.000204136 20 6 -0.000294770 0.000017775 0.000021931 21 8 -0.000582403 0.000095922 -0.000204473 22 1 0.000002060 -0.000007941 0.000036436 23 1 0.000001996 0.000007561 0.000036561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112078 RMS 0.000262960 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 = 0.26275 NET REACTION COORDINATE UP TO THIS POINT = 5.55167 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.409154 -0.671918 -0.660456 2 6 0 1.188512 -1.289329 -0.035677 3 6 0 1.188377 1.289487 -0.035847 4 6 0 2.409077 0.672115 -0.660556 5 1 0 3.200932 -1.315893 -1.052136 6 1 0 3.200783 1.316120 -1.052333 7 6 0 1.089420 -0.762577 1.403240 8 1 0 0.152335 -1.153470 1.877858 9 1 0 1.955776 -1.151413 1.995450 10 6 0 1.089377 0.762919 1.403143 11 1 0 0.152292 1.153822 1.877753 12 1 0 1.955739 1.151879 1.995263 13 1 0 1.215811 2.407190 -0.050624 14 1 0 1.216055 -2.407031 -0.050301 15 8 0 -2.065610 -0.000135 0.170672 16 6 0 -0.024349 0.774538 -0.826221 17 6 0 -0.024245 -0.774607 -0.826152 18 6 0 -1.338962 1.142723 -0.178027 19 8 0 -1.872012 2.209011 0.080806 20 6 0 -1.338816 -1.142919 -0.177950 21 8 0 -1.871711 -2.209267 0.080957 22 1 0 -0.001387 1.183342 -1.869193 23 1 0 -0.001192 -1.183502 -1.869086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503832 0.000000 3 C 2.393228 2.578816 0.000000 4 C 1.344033 2.393223 1.503835 0.000000 5 H 1.093174 2.254713 3.445464 2.175441 0.000000 6 H 2.175440 3.445459 2.254713 1.093174 2.632013 7 C 2.451277 1.535503 2.508332 2.838854 3.285349 8 H 3.430476 2.180307 3.271649 3.856060 4.231453 9 H 2.736659 2.175589 3.266965 3.253476 3.296248 10 C 2.838840 2.508336 1.535502 2.451267 3.848184 11 H 3.856067 3.271689 2.180307 3.430471 4.896728 12 H 3.253408 3.266932 2.175588 2.736615 4.114249 13 H 3.358105 3.696649 1.118137 2.192347 4.336482 14 H 2.192348 1.118137 3.696650 3.358103 2.476690 15 O 4.600607 3.506268 3.506310 4.600618 5.564436 16 C 2.835780 2.521019 1.536414 2.441208 3.850114 17 C 2.441195 1.536415 2.521016 2.835752 3.278083 18 C 4.192140 3.510451 2.535587 3.808163 5.236363 19 O 5.213215 4.649598 3.197674 4.608622 6.280388 20 C 3.808140 2.535560 3.510484 4.192130 4.626384 21 O 4.608572 3.197632 4.649630 5.213190 5.273872 22 H 3.273186 3.300264 2.188142 2.744539 4.143502 23 H 2.744498 2.188146 3.300229 3.273111 3.307345 6 7 8 9 10 6 H 0.000000 7 C 3.848204 0.000000 8 H 4.896727 1.120798 0.000000 9 H 4.114334 1.119142 1.807272 0.000000 10 C 3.285336 1.525496 2.185394 2.183149 0.000000 11 H 4.231435 2.185396 2.307292 2.929251 1.120797 12 H 3.296203 2.183149 2.929280 2.303292 1.119142 13 H 2.476685 3.489572 4.186684 4.171045 2.198420 14 H 4.336481 2.198420 2.533913 2.511744 3.489574 15 O 5.564456 3.471996 3.027201 4.563639 3.472057 16 C 3.278096 2.928088 3.325729 3.948671 2.492104 17 C 3.850079 2.492104 2.736126 3.467550 2.928122 18 C 4.626421 3.468084 3.423906 4.565343 2.922530 19 O 5.273947 4.398778 4.316672 5.441532 3.550998 20 C 5.236351 2.922525 2.539683 3.946906 3.468168 21 O 6.280358 3.551005 2.905222 4.408400 4.398875 22 H 3.307384 3.960464 4.418678 4.921080 3.474868 23 H 4.143409 3.474871 3.750208 4.331903 3.960477 11 12 13 14 15 11 H 0.000000 12 H 1.807272 0.000000 13 H 2.533898 2.511762 0.000000 14 H 4.186724 4.171007 4.814220 0.000000 15 O 3.027347 4.563717 4.075771 4.075697 0.000000 16 C 2.736153 3.467550 2.192053 3.501862 2.400138 17 C 3.325824 3.948679 3.501859 2.192053 2.400132 18 C 2.539723 3.946939 2.853415 4.375520 1.398474 19 O 2.905211 4.408441 3.096966 5.555285 2.219433 20 C 3.424081 4.565417 4.375568 2.853355 1.398472 21 O 4.316877 5.441620 5.555337 3.096875 2.219440 22 H 3.750212 4.331899 2.507303 4.204915 3.134116 23 H 4.418760 4.921054 4.204874 2.507327 3.134133 16 17 18 19 20 16 C 0.000000 17 C 1.549146 0.000000 18 C 1.511265 2.413441 0.000000 19 O 2.508838 3.624748 1.219881 0.000000 20 C 2.413446 1.511262 2.285641 3.403923 0.000000 21 O 3.624750 2.508829 3.403928 4.418278 1.219881 22 H 1.120464 2.218563 2.156571 2.890282 3.171830 23 H 2.218564 1.120463 3.171849 4.337187 2.156577 21 22 23 21 O 0.000000 22 H 4.337164 0.000000 23 H 2.890277 2.366844 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964325 0.9082737 0.6770654 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7435949046 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159865228080 A.U. after 12 cycles Convg = 0.3178D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.53D-06 Max=3.60D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=6.78D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.11D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.45D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034596 -0.000006790 -0.000117231 2 6 0.000102058 0.000011397 0.000130867 3 6 0.000101187 -0.000011402 0.000131063 4 6 -0.000034825 0.000007820 -0.000116966 5 1 -0.000018451 0.000004365 -0.000019430 6 1 -0.000018494 -0.000004231 -0.000019382 7 6 0.000399459 -0.000009320 0.000119878 8 1 0.000063583 0.000004579 0.000027273 9 1 0.000025242 0.000005294 -0.000018535 10 6 0.000398417 0.000008973 0.000119904 11 1 0.000063329 -0.000004671 0.000027241 12 1 0.000025179 -0.000005177 -0.000018402 13 1 0.000007538 -0.000001982 0.000010956 14 1 0.000007689 0.000001980 0.000010887 15 8 -0.000251473 0.000000020 -0.000567621 16 6 -0.000014448 -0.000006740 0.000266745 17 6 -0.000014460 0.000005896 0.000267249 18 6 -0.000163982 -0.000027590 0.000007047 19 8 -0.000240126 -0.000035243 -0.000144817 20 6 -0.000164626 0.000026994 0.000007616 21 8 -0.000241911 0.000035976 -0.000144839 22 1 0.000001870 -0.000003613 0.000020237 23 1 0.000001842 0.000003466 0.000020258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567621 RMS 0.000131404 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 = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.81659 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408022 -0.671919 -0.665363 2 6 0 1.191698 -1.289363 -0.030993 3 6 0 1.191540 1.289518 -0.031146 4 6 0 2.407937 0.672148 -0.665446 5 1 0 3.196394 -1.316010 -1.063622 6 1 0 3.196229 1.316288 -1.063786 7 6 0 1.104641 -0.762547 1.408325 8 1 0 0.171428 -1.153447 1.890307 9 1 0 1.976054 -1.151394 1.993165 10 6 0 1.104558 0.762865 1.408235 11 1 0 0.171310 1.153721 1.890184 12 1 0 1.975938 1.151876 1.993016 13 1 0 1.218935 2.407228 -0.045733 14 1 0 1.219232 -2.407071 -0.045443 15 8 0 -2.075729 -0.000130 0.157336 16 6 0 -0.024023 0.774605 -0.816612 17 6 0 -0.023920 -0.774694 -0.816532 18 6 0 -1.343048 1.142898 -0.178150 19 8 0 -1.879548 2.208623 0.075917 20 6 0 -1.342906 -1.143097 -0.178053 21 8 0 -1.879280 -2.208867 0.076090 22 1 0 0.000425 1.181527 -1.860796 23 1 0 0.000599 -1.181722 -1.860673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504362 0.000000 3 C 2.393595 2.578881 0.000000 4 C 1.344067 2.393594 1.504362 0.000000 5 H 1.093158 2.255181 3.445900 2.175541 0.000000 6 H 2.175541 3.445899 2.255181 1.093158 2.632298 7 C 2.450958 1.535171 2.508107 2.838566 3.285160 8 H 3.430112 2.179637 3.271191 3.855729 4.231140 9 H 2.735738 2.175193 3.266704 3.252697 3.295493 10 C 2.838561 2.508109 1.535170 2.450955 3.848061 11 H 3.855731 3.271203 2.179638 3.430111 4.896496 12 H 3.252676 3.266694 2.175192 2.735724 4.113759 13 H 3.358425 3.696721 1.118141 2.192778 4.336928 14 H 2.192778 1.118141 3.696721 3.358425 2.477151 15 O 4.607836 3.517623 3.517637 4.607840 5.569342 16 C 2.833751 2.520940 1.536126 2.438806 3.847437 17 C 2.438802 1.536127 2.520941 2.833745 3.274829 18 C 4.195410 3.516033 2.543077 3.811686 5.238018 19 O 5.218263 4.656167 3.207459 4.614423 6.283850 20 C 3.811685 2.543077 3.516051 4.195413 4.628108 21 O 4.614424 3.207469 4.656193 5.218271 5.278125 22 H 3.265095 3.297364 2.185872 2.735771 4.133690 23 H 2.735753 2.185871 3.297352 3.265069 3.296427 6 7 8 9 10 6 H 0.000000 7 C 3.848068 0.000000 8 H 4.896496 1.120713 0.000000 9 H 4.113785 1.119197 1.807557 0.000000 10 C 3.285156 1.525412 2.185263 2.183125 0.000000 11 H 4.231135 2.185264 2.307168 2.929379 1.120712 12 H 3.295479 2.183125 2.929388 2.303270 1.119196 13 H 2.477150 3.489244 4.186159 4.170627 2.197962 14 H 4.336928 2.197961 2.533101 2.511061 3.489244 15 O 5.569348 3.501572 3.063176 4.594848 3.501591 16 C 3.274834 2.930369 3.329114 3.950269 2.494750 17 C 3.847428 2.494752 2.740182 3.469323 2.930382 18 C 4.628115 3.484079 3.441708 4.582011 2.941398 19 O 5.278133 4.416848 4.336130 5.461797 3.573538 20 C 5.238019 2.941411 2.563480 3.966076 3.484118 21 O 6.283854 3.573580 2.934399 4.433624 4.416909 22 H 3.296444 3.960539 4.421778 4.919212 3.475766 23 H 4.133658 3.475768 3.754975 4.330751 3.960543 11 12 13 14 15 11 H 0.000000 12 H 1.807556 0.000000 13 H 2.533096 2.511068 0.000000 14 H 4.186172 4.170615 4.814300 0.000000 15 O 3.063221 4.594872 4.085514 4.085493 0.000000 16 C 2.740188 3.469321 2.191953 3.501920 2.399644 17 C 3.329146 3.950274 3.501921 2.191954 2.399643 18 C 2.563475 3.966070 2.860039 4.380088 1.398531 19 O 2.934349 4.433593 3.107223 5.560737 2.218943 20 C 3.441777 4.582048 4.380108 2.860029 1.398530 21 O 4.336225 5.461858 5.560765 3.107222 2.218943 22 H 3.754974 4.330750 2.506305 4.202265 3.127234 23 H 4.421806 4.919203 4.202251 2.506313 3.127245 16 17 18 19 20 16 C 0.000000 17 C 1.549299 0.000000 18 C 1.510994 2.413460 0.000000 19 O 2.509181 3.624913 1.219898 0.000000 20 C 2.413460 1.510993 2.285995 3.403896 0.000000 21 O 3.624914 2.509180 3.403896 4.417489 1.219898 22 H 1.120939 2.217629 2.153535 2.887920 3.168602 23 H 2.217630 1.120939 3.168616 4.333563 2.153534 21 22 23 21 O 0.000000 22 H 4.333542 0.000000 23 H 2.887910 2.363248 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962187 0.9035650 0.6745932 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4000581813 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159909099360 A.U. after 11 cycles Convg = 0.9949D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.03D-04 Max=4.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.50D-06 Max=3.70D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=6.49D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.28D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.30D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015920 -0.000010936 0.000003120 2 6 0.000025236 0.000014778 0.000020619 3 6 0.000025176 -0.000014818 0.000020671 4 6 -0.000015874 0.000010977 0.000003173 5 1 -0.000016258 0.000008030 0.000006577 6 1 -0.000016218 -0.000007989 0.000006568 7 6 0.000033138 -0.000011317 -0.000002807 8 1 0.000027768 0.000005076 0.000001472 9 1 -0.000017365 0.000005899 -0.000015714 10 6 0.000033004 0.000011045 -0.000002779 11 1 0.000027566 -0.000005038 0.000001527 12 1 -0.000017181 -0.000005816 -0.000015548 13 1 0.000000981 -0.000002445 0.000001371 14 1 0.000000979 0.000002442 0.000001334 15 8 0.000093641 -0.000000049 -0.000073775 16 6 -0.000023937 -0.000006507 0.000035487 17 6 -0.000023907 0.000006531 0.000035516 18 6 -0.000058851 -0.000016993 0.000008019 19 8 0.000000510 -0.000025607 -0.000024953 20 6 -0.000059064 0.000016928 0.000008135 21 8 0.000000639 0.000025825 -0.000024729 22 1 -0.000002031 0.000000095 0.000003372 23 1 -0.000002032 -0.000000111 0.000003342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093641 RMS 0.000023309 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 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408594 -0.671918 -0.662861 2 6 0 1.190084 -1.289342 -0.033362 3 6 0 1.189936 1.289500 -0.033528 4 6 0 2.408513 0.672132 -0.662955 5 1 0 3.198697 -1.315952 -1.057753 6 1 0 3.198538 1.316206 -1.057937 7 6 0 1.096987 -0.762560 1.405739 8 1 0 0.161884 -1.153469 1.884083 9 1 0 1.965871 -1.151390 1.994245 10 6 0 1.096924 0.762895 1.405643 11 1 0 0.161804 1.153788 1.883966 12 1 0 1.965795 1.151870 1.994073 13 1 0 1.217346 2.407206 -0.048217 14 1 0 1.217620 -2.407047 -0.047904 15 8 0 -2.070790 -0.000133 0.163570 16 6 0 -0.024202 0.774570 -0.821461 17 6 0 -0.024098 -0.774652 -0.821385 18 6 0 -1.341024 1.142805 -0.178147 19 8 0 -1.875642 2.208795 0.078680 20 6 0 -1.340881 -1.143005 -0.178061 21 8 0 -1.875364 -2.209046 0.078835 22 1 0 -0.000494 1.182434 -1.865038 23 1 0 -0.000306 -1.182617 -1.864919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504077 0.000000 3 C 2.393397 2.578842 0.000000 4 C 1.344050 2.393394 1.504078 0.000000 5 H 1.093153 2.254908 3.445655 2.175485 0.000000 6 H 2.175485 3.445653 2.254908 1.093153 2.632158 7 C 2.451048 1.535311 2.508202 2.838650 3.285152 8 H 3.430236 2.179966 3.271424 3.855848 4.231197 9 H 2.736075 2.175331 3.266784 3.252979 3.295698 10 C 2.838640 2.508205 1.535310 2.451041 3.848035 11 H 3.855852 3.271452 2.179967 3.430233 4.896534 12 H 3.252933 3.266763 2.175331 2.736045 4.113859 13 H 3.358253 3.696679 1.118139 2.192547 4.336683 14 H 2.192548 1.118139 3.696679 3.358252 2.476883 15 O 4.604255 3.512000 3.512028 4.604263 5.566912 16 C 2.834779 2.520976 1.536269 2.440024 3.848791 17 C 2.440015 1.536269 2.520976 2.834763 3.276474 18 C 4.193781 3.513234 2.539329 3.809934 5.237200 19 O 5.215656 4.652762 3.202415 4.611435 6.282057 20 C 3.809924 2.539318 3.513262 4.193781 4.627260 21 O 4.611418 3.202408 4.652797 5.215654 5.275940 22 H 3.269182 3.298816 2.187010 2.740205 4.138655 23 H 2.740175 2.187012 3.298793 3.269132 3.301957 6 7 8 9 10 6 H 0.000000 7 C 3.848049 0.000000 8 H 4.896534 1.120732 0.000000 9 H 4.113916 1.119146 1.807349 0.000000 10 C 3.285143 1.525454 2.185327 2.183118 0.000000 11 H 4.231185 2.185328 2.307257 2.929277 1.120732 12 H 3.295668 2.183118 2.929297 2.303260 1.119146 13 H 2.476881 3.489397 4.186429 4.170796 2.198175 14 H 4.336683 2.198174 2.533497 2.511360 3.489398 15 O 5.566925 3.486988 3.045518 4.579454 3.487029 16 C 3.276483 2.929206 3.327450 3.949418 2.493402 17 C 3.848770 2.493402 2.738183 3.468382 2.929231 18 C 4.627280 3.476061 3.432841 4.573638 2.931946 19 O 5.275976 4.407556 4.326177 5.451371 3.561966 20 C 5.237197 2.931955 2.551637 3.956462 3.476128 21 O 6.282049 3.562003 2.919510 4.420692 4.407647 22 H 3.301986 3.960485 4.420261 4.920100 3.475297 23 H 4.138592 3.475299 3.752622 4.331279 3.960494 11 12 13 14 15 11 H 0.000000 12 H 1.807349 0.000000 13 H 2.533487 2.511373 0.000000 14 H 4.186457 4.170771 4.814253 0.000000 15 O 3.045616 4.579506 4.080683 4.080637 0.000000 16 C 2.738200 3.468382 2.191996 3.501885 2.399787 17 C 3.327516 3.949426 3.501884 2.191997 2.399784 18 C 2.551650 3.956472 2.856719 4.377793 1.398441 19 O 2.919466 4.420685 3.101942 5.557904 2.219156 20 C 3.432970 4.573699 4.377829 2.856689 1.398440 21 O 4.326339 5.451458 5.557948 3.101905 2.219159 22 H 3.752624 4.331277 2.506798 4.203587 3.130470 23 H 4.420318 4.920082 4.203560 2.506814 3.130486 16 17 18 19 20 16 C 0.000000 17 C 1.549222 0.000000 18 C 1.511116 2.413440 0.000000 19 O 2.509002 3.624816 1.219882 0.000000 20 C 2.413442 1.511114 2.285811 3.403888 0.000000 21 O 3.624817 2.508997 3.403890 4.417842 1.219882 22 H 1.120699 2.218097 2.155039 2.889228 3.170204 23 H 2.218098 1.120699 3.170223 4.335452 2.155041 21 22 23 21 O 0.000000 22 H 4.335426 0.000000 23 H 2.889218 2.365051 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963523 0.9059432 0.6758425 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5749759696 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159896645810 A.U. after 11 cycles Convg = 0.4661D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019776 -0.000002760 -0.000066175 2 6 0.000049519 0.000003262 0.000069014 3 6 0.000049178 -0.000003286 0.000069149 4 6 -0.000019878 0.000003171 -0.000065999 5 1 -0.000009311 0.000001871 -0.000011517 6 1 -0.000009320 -0.000001806 -0.000011489 7 6 0.000214743 -0.000002353 0.000068496 8 1 0.000028652 0.000001299 0.000014484 9 1 0.000018736 0.000001502 -0.000006484 10 6 0.000214178 0.000002089 0.000068545 11 1 0.000028518 -0.000001362 0.000014474 12 1 0.000018693 -0.000001450 -0.000006408 13 1 0.000003808 -0.000000568 0.000005940 14 1 0.000003866 0.000000566 0.000005910 15 8 -0.000164202 0.000000038 -0.000269021 16 6 -0.000001547 -0.000000753 0.000139312 17 6 -0.000001535 0.000000448 0.000139516 18 6 -0.000070507 -0.000001798 -0.000000414 19 8 -0.000132809 -0.000013383 -0.000089115 20 6 -0.000070645 0.000001718 -0.000000161 21 8 -0.000133517 0.000013603 -0.000088903 22 1 0.000001588 -0.000002056 0.000010415 23 1 0.000001569 0.000002006 0.000010429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269021 RMS 0.000069035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000160 Magnitude of corrector gradient = 0.0005722290 Magnitude of analytic gradient = 0.0005734448 Magnitude of difference = 0.0000450961 Angle between gradients (degrees)= 4.5101 Pt 23 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13253 NET REACTION COORDINATE UP TO THIS POINT = 5.94912 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407498 -0.671918 -0.667719 2 6 0 1.193264 -1.289376 -0.028714 3 6 0 1.193090 1.289533 -0.028869 4 6 0 2.407408 0.672166 -0.667799 5 1 0 3.194240 -1.316068 -1.069091 6 1 0 3.194063 1.316375 -1.069248 7 6 0 1.112166 -0.762527 1.410791 8 1 0 0.180905 -1.153441 1.896450 9 1 0 1.986090 -1.151371 1.991958 10 6 0 1.112063 0.762845 1.410699 11 1 0 0.180751 1.153693 1.896313 12 1 0 1.985935 1.151877 1.991818 13 1 0 1.220456 2.407247 -0.043376 14 1 0 1.220788 -2.407088 -0.043086 15 8 0 -2.081211 -0.000130 0.149648 16 6 0 -0.023875 0.774637 -0.811903 17 6 0 -0.023772 -0.774745 -0.811812 18 6 0 -1.345129 1.142987 -0.178346 19 8 0 -1.883027 2.208383 0.074194 20 6 0 -1.344994 -1.143193 -0.178242 21 8 0 -1.882794 -2.208623 0.074359 22 1 0 0.001327 1.180609 -1.856696 23 1 0 0.001498 -1.180837 -1.856558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504642 0.000000 3 C 2.393785 2.578909 0.000000 4 C 1.344084 2.393789 1.504641 0.000000 5 H 1.093157 2.255439 3.446132 2.175595 0.000000 6 H 2.175596 3.446135 2.255439 1.093157 2.632443 7 C 2.450775 1.535031 2.508011 2.838403 3.285005 8 H 3.429948 2.179359 3.271008 3.855584 4.230966 9 H 2.735204 2.175025 3.266589 3.252246 3.294962 10 C 2.838401 2.508011 1.535031 2.450775 3.847948 11 H 3.855583 3.271009 2.179359 3.429948 4.896372 12 H 3.252242 3.266588 2.175024 2.735201 4.113383 13 H 3.358590 3.696752 1.118143 2.193004 4.337164 14 H 2.193003 1.118143 3.696752 3.358591 2.477403 15 O 4.611713 3.523656 3.523655 4.611714 5.572020 16 C 2.832823 2.520905 1.535989 2.437704 3.846227 17 C 2.437706 1.535989 2.520912 2.832830 3.273351 18 C 4.197091 3.518838 2.546836 3.813498 5.238917 19 O 5.220649 4.659235 3.212071 4.617180 6.285499 20 C 3.813513 2.546857 3.518854 4.197108 4.629054 21 O 4.617223 3.212128 4.659272 5.220687 5.280190 22 H 3.261163 3.295916 2.184746 2.731523 4.128972 23 H 2.731515 2.184743 3.295916 3.261161 3.291200 6 7 8 9 10 6 H 0.000000 7 C 3.847950 0.000000 8 H 4.896374 1.120681 0.000000 9 H 4.113387 1.119240 1.807711 0.000000 10 C 3.285005 1.525372 2.185215 2.183119 0.000000 11 H 4.230965 2.185215 2.307135 2.929457 1.120681 12 H 3.294960 2.183119 2.929458 2.303248 1.119240 13 H 2.477406 3.489096 4.185940 4.170437 2.197758 14 H 4.337165 2.197758 2.532743 2.510760 3.489096 15 O 5.572020 3.517013 3.081982 4.611117 3.517013 16 C 3.273351 2.931523 3.330856 3.951089 2.496088 17 C 3.846234 2.496090 2.742260 3.470233 2.931529 18 C 4.629042 3.492082 3.450673 4.590350 2.950824 19 O 5.280149 4.425378 4.345376 5.471365 3.584186 20 C 5.238931 2.950858 2.575426 3.975670 3.492112 21 O 6.285533 3.584275 2.948267 4.445586 4.425449 22 H 3.291210 3.960582 4.423364 4.918288 3.476224 23 H 4.128970 3.476224 3.757394 4.330190 3.960584 11 12 13 14 15 11 H 0.000000 12 H 1.807710 0.000000 13 H 2.532741 2.510763 0.000000 14 H 4.185942 4.170434 4.814335 0.000000 15 O 3.081983 4.611116 4.090688 4.090695 0.000000 16 C 2.742260 3.470230 2.191895 3.501948 2.399474 17 C 3.330863 3.951094 3.501952 2.191897 2.399477 18 C 2.575390 3.975636 2.863353 4.382380 1.398612 19 O 2.948164 4.445487 3.112069 5.563271 2.218670 20 C 3.450704 4.590381 4.382390 2.863378 1.398613 21 O 4.345447 5.471442 5.563297 3.112138 2.218666 22 H 3.757392 4.330191 2.505801 4.200933 3.123544 23 H 4.423370 4.918287 4.200932 2.505801 3.123557 16 17 18 19 20 16 C 0.000000 17 C 1.549383 0.000000 18 C 1.510890 2.413496 0.000000 19 O 2.509430 3.625036 1.219909 0.000000 20 C 2.413494 1.510891 2.286180 3.403859 0.000000 21 O 3.625036 2.509436 3.403856 4.417006 1.219909 22 H 1.121178 2.217166 2.152027 2.887117 3.166993 23 H 2.217166 1.121179 3.167011 4.331979 2.152023 21 22 23 21 O 0.000000 22 H 4.331949 0.000000 23 H 2.887099 2.361446 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2961458 0.9012224 0.6733618 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.2281564578 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159902755767 A.U. after 12 cycles Convg = 0.3325D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.04D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.13D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.47D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.48D-06 Max=3.72D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.06D-07 Max=6.54D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.28D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.15D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.32D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020449 -0.000016202 0.000062524 2 6 -0.000006952 0.000022225 -0.000022063 3 6 -0.000006472 -0.000022322 -0.000022057 4 6 -0.000020132 0.000015397 0.000062444 5 1 -0.000020609 0.000011786 0.000020136 6 1 -0.000020521 -0.000011852 0.000020105 7 6 -0.000144818 -0.000017067 -0.000063942 8 1 0.000020820 0.000007375 -0.000010570 9 1 -0.000046773 0.000008737 -0.000020380 10 6 -0.000144487 0.000016852 -0.000063914 11 1 0.000020596 -0.000007246 -0.000010489 12 1 -0.000046447 -0.000008663 -0.000020167 13 1 -0.000002048 -0.000003665 -0.000002284 14 1 -0.000002166 0.000003655 -0.000002325 15 8 0.000357212 -0.000000081 0.000162866 16 6 -0.000042977 -0.000012607 -0.000066910 17 6 -0.000043019 0.000013343 -0.000067222 18 6 -0.000036811 -0.000040557 0.000015466 19 8 0.000125388 -0.000018904 0.000009858 20 6 -0.000037005 0.000040559 0.000015315 21 8 0.000127364 0.000019167 0.000010245 22 1 -0.000004857 0.000002134 -0.000003275 23 1 -0.000004837 -0.000002063 -0.000003362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357212 RMS 0.000063345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000036377 Current lowest Hessian eigenvalue = 0.0001903976 Pt 24 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408006 -0.671919 -0.665293 2 6 0 1.191659 -1.289359 -0.031012 3 6 0 1.191500 1.289516 -0.031171 4 6 0 2.407921 0.672148 -0.665380 5 1 0 3.196403 -1.316012 -1.063458 6 1 0 3.196236 1.316290 -1.063627 7 6 0 1.104601 -0.762544 1.408283 8 1 0 0.171461 -1.153459 1.890341 9 1 0 1.976028 -1.151376 1.993076 10 6 0 1.104519 0.762869 1.408190 11 1 0 0.171344 1.153743 1.890215 12 1 0 1.975912 1.151867 1.992923 13 1 0 1.218886 2.407226 -0.045766 14 1 0 1.219185 -2.407067 -0.045467 15 8 0 -2.075877 -0.000131 0.156827 16 6 0 -0.024047 0.774603 -0.816660 17 6 0 -0.023944 -0.774695 -0.816578 18 6 0 -1.343076 1.142896 -0.178233 19 8 0 -1.879386 2.208604 0.076259 20 6 0 -1.342937 -1.143097 -0.178138 21 8 0 -1.879126 -2.208849 0.076423 22 1 0 0.000416 1.181524 -1.860844 23 1 0 0.000594 -1.181725 -1.860717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504342 0.000000 3 C 2.393580 2.578875 0.000000 4 C 1.344067 2.393580 1.504342 0.000000 5 H 1.093142 2.255139 3.445871 2.175534 0.000000 6 H 2.175534 3.445871 2.255139 1.093142 2.632302 7 C 2.450877 1.535149 2.508092 2.838496 3.285036 8 H 3.430056 2.179649 3.271210 3.855685 4.231031 9 H 2.735583 2.175133 3.266651 3.252562 3.295272 10 C 2.838491 2.508094 1.535149 2.450874 3.847956 11 H 3.855687 3.271224 2.179650 3.430055 4.896412 12 H 3.252539 3.266641 2.175133 2.735568 4.113573 13 H 3.358415 3.696715 1.118141 2.192766 4.336908 14 H 2.192766 1.118141 3.696715 3.358415 2.477115 15 O 4.607862 3.517696 3.517710 4.607866 5.569342 16 C 2.833764 2.520937 1.536126 2.438822 3.847451 17 C 2.438818 1.536127 2.520940 2.833759 3.274845 18 C 4.195402 3.516024 2.543069 3.811679 5.238008 19 O 5.218146 4.656025 3.207274 4.614296 6.283749 20 C 3.811680 2.543072 3.516045 4.195409 4.628099 21 O 4.614304 3.207293 4.656058 5.218160 5.278019 22 H 3.265131 3.297364 2.185874 2.735814 4.133744 23 H 2.735795 2.185874 3.297352 3.265104 3.296491 6 7 8 9 10 6 H 0.000000 7 C 3.847964 0.000000 8 H 4.896413 1.120690 0.000000 9 H 4.113601 1.119177 1.807490 0.000000 10 C 3.285033 1.525412 2.185264 2.183106 0.000000 11 H 4.231026 2.185265 2.307202 2.929341 1.120690 12 H 3.295257 2.183106 2.929350 2.303242 1.119177 13 H 2.477115 3.489234 4.186178 4.170586 2.197949 14 H 4.336908 2.197948 2.533103 2.511022 3.489235 15 O 5.569349 3.501836 3.063619 4.595118 3.501856 16 C 3.274850 2.930365 3.329190 3.950229 2.494747 17 C 3.847443 2.494749 2.740266 3.469284 2.930380 18 C 4.628104 3.484086 3.441811 4.581999 2.941408 19 O 5.278021 4.416581 4.335935 5.461489 3.573217 20 C 5.238012 2.941427 2.563613 3.966077 3.484133 21 O 6.283759 3.573274 2.934119 4.433286 4.416656 22 H 3.296511 3.960532 4.421854 4.919163 3.475759 23 H 4.133710 3.475760 3.755054 4.330702 3.960537 11 12 13 14 15 11 H 0.000000 12 H 1.807490 0.000000 13 H 2.533098 2.511029 0.000000 14 H 4.186192 4.170573 4.814293 0.000000 15 O 3.063668 4.595143 4.085569 4.085548 0.000000 16 C 2.740273 3.469283 2.191944 3.501913 2.399562 17 C 3.329225 3.950235 3.501914 2.191945 2.399561 18 C 2.563603 3.966066 2.860022 4.380074 1.398489 19 O 2.934051 4.433240 3.107029 5.560610 2.218921 20 C 3.441889 4.582043 4.380097 2.860017 1.398489 21 O 4.336046 5.461566 5.560644 3.107038 2.218921 22 H 3.755054 4.330702 2.506296 4.202259 3.127027 23 H 4.421884 4.919154 4.202244 2.506304 3.127041 16 17 18 19 20 16 C 0.000000 17 C 1.549298 0.000000 18 C 1.510982 2.413452 0.000000 19 O 2.509173 3.624900 1.219889 0.000000 20 C 2.413452 1.510982 2.285992 3.403879 0.000000 21 O 3.624900 2.509173 3.403879 4.417453 1.219889 22 H 1.120938 2.217629 2.153519 2.888065 3.168589 23 H 2.217630 1.120938 3.168607 4.333652 2.153519 21 22 23 21 O 0.000000 22 H 4.333626 0.000000 23 H 2.888052 2.363249 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962421 0.9035939 0.6746081 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4031570655 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159909093955 A.U. after 11 cycles Convg = 0.5148D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010595 -0.000004040 -0.000006292 2 6 0.000012343 0.000005377 0.000015789 3 6 0.000012368 -0.000005422 0.000015889 4 6 -0.000010543 0.000003962 -0.000006223 5 1 -0.000006913 0.000002878 0.000000587 6 1 -0.000006897 -0.000002877 0.000000594 7 6 0.000032308 -0.000004164 0.000007037 8 1 0.000012607 0.000001854 0.000002152 9 1 -0.000003835 0.000002197 -0.000005980 10 6 0.000032213 0.000003968 0.000007091 11 1 0.000012523 -0.000001856 0.000002167 12 1 -0.000003785 -0.000002176 -0.000005911 13 1 0.000000683 -0.000000900 0.000001350 14 1 0.000000670 0.000000896 0.000001322 15 8 0.000031755 0.000000012 -0.000033927 16 6 -0.000009444 -0.000002919 0.000026508 17 6 -0.000009461 0.000003043 0.000026477 18 6 -0.000027514 -0.000009827 0.000003489 19 8 -0.000015126 -0.000006508 -0.000030428 20 6 -0.000027576 0.000009833 0.000003556 21 8 -0.000014742 0.000006658 -0.000030127 22 1 -0.000000516 -0.000000166 0.000002447 23 1 -0.000000522 0.000000175 0.000002430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033927 RMS 0.000013103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000047392 Magnitude of corrector gradient = 0.0000800647 Magnitude of analytic gradient = 0.0001088458 Magnitude of difference = 0.0000760338 Angle between gradients (degrees)= 44.2881 Pt 24 Step number 2 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408270 -0.671919 -0.664063 2 6 0 1.190857 -1.289348 -0.032177 3 6 0 1.190704 1.289506 -0.032339 4 6 0 2.408187 0.672140 -0.664153 5 1 0 3.197507 -1.315984 -1.060581 6 1 0 3.197345 1.316249 -1.060758 7 6 0 1.100810 -0.762551 1.407005 8 1 0 0.166744 -1.153470 1.887270 9 1 0 1.970979 -1.151375 1.993609 10 6 0 1.100738 0.762882 1.406911 11 1 0 0.166646 1.153772 1.887149 12 1 0 1.970883 1.151861 1.993446 13 1 0 1.218099 2.407213 -0.046983 14 1 0 1.218385 -2.407055 -0.046677 15 8 0 -2.073263 -0.000132 0.160225 16 6 0 -0.024140 0.774585 -0.819053 17 6 0 -0.024037 -0.774672 -0.818973 18 6 0 -1.342060 1.142847 -0.178198 19 8 0 -1.877513 2.208700 0.077440 20 6 0 -1.341919 -1.143048 -0.178108 21 8 0 -1.877243 -2.208948 0.077599 22 1 0 -0.000049 1.181979 -1.862931 23 1 0 0.000133 -1.182171 -1.862809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504192 0.000000 3 C 2.393476 2.578854 0.000000 4 C 1.344058 2.393475 1.504192 0.000000 5 H 1.093134 2.254987 3.445739 2.175504 0.000000 6 H 2.175504 3.445738 2.254987 1.093134 2.632233 7 C 2.450916 1.535209 2.508133 2.838533 3.285027 8 H 3.430107 2.179805 3.271318 3.855734 4.231047 9 H 2.735749 2.175186 3.266679 3.252700 3.295381 10 C 2.838525 2.508135 1.535209 2.450911 3.847939 11 H 3.855737 3.271339 2.179806 3.430105 4.896420 12 H 3.252666 3.266664 2.175186 2.735727 4.113629 13 H 3.358325 3.696692 1.118139 2.192644 4.336777 14 H 2.192645 1.118139 3.696692 3.358325 2.476966 15 O 4.605962 3.514765 3.514786 4.605968 5.568020 16 C 2.834257 2.520954 1.536199 2.439406 3.848093 17 C 2.439400 1.536199 2.520956 2.834246 3.275628 18 C 4.194569 3.514622 2.541195 3.810783 5.237568 19 O 5.216870 4.654380 3.204828 4.612830 6.282859 20 C 3.810778 2.541191 3.514646 4.194572 4.627640 21 O 4.612825 3.204833 4.654414 5.216875 5.276924 22 H 3.267143 3.298087 2.186441 2.737993 4.136176 23 H 2.737968 2.186441 3.298070 3.267104 3.299193 6 7 8 9 10 6 H 0.000000 7 C 3.847950 0.000000 8 H 4.896419 1.120693 0.000000 9 H 4.113672 1.119144 1.807367 0.000000 10 C 3.285021 1.525433 2.185290 2.183097 0.000000 11 H 4.231039 2.185291 2.307242 2.929276 1.120693 12 H 3.295359 2.183098 2.929291 2.303236 1.119144 13 H 2.476965 3.489304 4.186305 4.170659 2.198046 14 H 4.336777 2.198046 2.533293 2.511154 3.489306 15 O 5.568030 3.494350 3.054587 4.587216 3.494380 16 C 3.275635 2.929783 3.328365 3.949796 2.494073 17 C 3.848079 2.494074 2.739277 3.468806 2.929803 18 C 4.627653 3.480090 3.437401 4.577819 2.936699 19 O 5.276944 4.412084 4.331127 5.456437 3.567613 20 C 5.237568 2.936713 2.557725 3.961277 3.480146 21 O 6.282859 3.567659 2.926915 4.427005 4.412167 22 H 3.299218 3.960502 4.421104 4.919593 3.475520 23 H 4.136127 3.475522 3.753889 4.330951 3.960509 11 12 13 14 15 11 H 0.000000 12 H 1.807367 0.000000 13 H 2.533285 2.511164 0.000000 14 H 4.186326 4.170640 4.814268 0.000000 15 O 3.054660 4.587254 4.083051 4.083017 0.000000 16 C 2.739290 3.468805 2.191968 3.501894 2.399599 17 C 3.328416 3.949803 3.501894 2.191969 2.399597 18 C 2.557727 3.961276 2.858365 4.378924 1.398424 19 O 2.926859 4.426979 3.104465 5.559243 2.219034 20 C 3.437504 4.577872 4.378954 2.858346 1.398424 21 O 4.331263 5.456518 5.559282 3.104449 2.219036 22 H 3.753889 4.330950 2.506542 4.202919 3.128700 23 H 4.421147 4.919580 4.202897 2.506554 3.128715 16 17 18 19 20 16 C 0.000000 17 C 1.549257 0.000000 18 C 1.511034 2.413433 0.000000 19 O 2.509059 3.624836 1.219878 0.000000 20 C 2.413434 1.511033 2.285895 3.403877 0.000000 21 O 3.624837 2.509057 3.403879 4.417649 1.219878 22 H 1.120818 2.217861 2.154263 2.888610 3.169384 23 H 2.217862 1.120818 3.169402 4.334528 2.154264 21 22 23 21 O 0.000000 22 H 4.334502 0.000000 23 H 2.888599 2.364150 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963029 0.9047841 0.6752333 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4912124571 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159905221658 A.U. after 11 cycles Convg = 0.2550D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007954 0.000002627 -0.000041732 2 6 0.000019349 -0.000004008 0.000035580 3 6 0.000019205 0.000003981 0.000035725 4 6 -0.000008014 -0.000002420 -0.000041586 5 1 0.000000398 -0.000002056 -0.000010042 6 1 0.000000381 0.000002079 -0.000010015 7 6 0.000122043 0.000003028 0.000044366 8 1 0.000007736 -0.000001226 0.000009359 9 1 0.000019360 -0.000001390 0.000001858 10 6 0.000121734 -0.000003199 0.000044433 11 1 0.000007725 0.000001156 0.000009329 12 1 0.000019256 0.000001382 0.000001855 13 1 0.000001892 0.000000637 0.000003331 14 1 0.000001922 -0.000000638 0.000003312 15 8 -0.000134095 0.000000066 -0.000125545 16 6 0.000008387 0.000002354 0.000072965 17 6 0.000008367 -0.000002471 0.000073025 18 6 -0.000019700 0.000007302 -0.000003333 19 8 -0.000085875 0.000002094 -0.000055315 20 6 -0.000019663 -0.000007253 -0.000003189 21 8 -0.000086149 -0.000002031 -0.000055036 22 1 0.000001855 -0.000001354 0.000005320 23 1 0.000001839 0.000001341 0.000005335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134095 RMS 0.000039620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035055 Magnitude of corrector gradient = 0.0003259377 Magnitude of analytic gradient = 0.0003291073 Magnitude of difference = 0.0000477248 Angle between gradients (degrees)= 8.3378 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000035592 Current lowest Hessian eigenvalue = 0.0000036270 Pt 24 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06629 NET REACTION COORDINATE UP TO THIS POINT = 6.01541 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000938 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00093 0.26537 3 -0.00377 0.53064 4 -0.00829 0.79593 5 -0.01410 1.06121 6 -0.02088 1.32649 7 -0.02840 1.59179 8 -0.03651 1.85709 9 -0.04507 2.12240 10 -0.05395 2.38771 11 -0.06299 2.65303 12 -0.07196 2.91835 13 -0.08060 3.18367 14 -0.08858 3.44896 15 -0.09550 3.71421 16 -0.10101 3.97929 17 -0.10481 4.24363 18 -0.10699 4.50538 19 -0.10812 4.76530 20 -0.10875 5.02720 21 -0.10911 5.28892 22 -0.10932 5.55167 23 -0.10945 5.81659 24 -0.10948 5.94912 25 -0.10949 6.01541 -------------------------------------------------------------------------- Total number of points: 24 Total number of gradient calculations: 28 Total number of Hessian calculations: 25 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408270 -0.671919 -0.664063 2 6 0 1.190857 -1.289348 -0.032177 3 6 0 1.190704 1.289506 -0.032339 4 6 0 2.408187 0.672140 -0.664153 5 1 0 3.197507 -1.315984 -1.060581 6 1 0 3.197345 1.316249 -1.060758 7 6 0 1.100810 -0.762551 1.407005 8 1 0 0.166744 -1.153470 1.887270 9 1 0 1.970979 -1.151375 1.993609 10 6 0 1.100738 0.762882 1.406911 11 1 0 0.166646 1.153772 1.887149 12 1 0 1.970883 1.151861 1.993446 13 1 0 1.218099 2.407213 -0.046983 14 1 0 1.218385 -2.407055 -0.046677 15 8 0 -2.073263 -0.000132 0.160225 16 6 0 -0.024140 0.774585 -0.819053 17 6 0 -0.024037 -0.774672 -0.818973 18 6 0 -1.342060 1.142847 -0.178198 19 8 0 -1.877513 2.208700 0.077440 20 6 0 -1.341919 -1.143048 -0.178108 21 8 0 -1.877243 -2.208948 0.077599 22 1 0 -0.000049 1.181979 -1.862931 23 1 0 0.000133 -1.182171 -1.862809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504192 0.000000 3 C 2.393476 2.578854 0.000000 4 C 1.344058 2.393475 1.504192 0.000000 5 H 1.093134 2.254987 3.445739 2.175504 0.000000 6 H 2.175504 3.445738 2.254987 1.093134 2.632233 7 C 2.450916 1.535209 2.508133 2.838533 3.285027 8 H 3.430107 2.179805 3.271318 3.855734 4.231047 9 H 2.735749 2.175186 3.266679 3.252700 3.295381 10 C 2.838525 2.508135 1.535209 2.450911 3.847939 11 H 3.855737 3.271339 2.179806 3.430105 4.896420 12 H 3.252666 3.266664 2.175186 2.735727 4.113629 13 H 3.358325 3.696692 1.118139 2.192644 4.336777 14 H 2.192645 1.118139 3.696692 3.358325 2.476966 15 O 4.605962 3.514765 3.514786 4.605968 5.568020 16 C 2.834257 2.520954 1.536199 2.439406 3.848093 17 C 2.439400 1.536199 2.520956 2.834246 3.275628 18 C 4.194569 3.514622 2.541195 3.810783 5.237568 19 O 5.216870 4.654380 3.204828 4.612830 6.282859 20 C 3.810778 2.541191 3.514646 4.194572 4.627640 21 O 4.612825 3.204833 4.654414 5.216875 5.276924 22 H 3.267143 3.298087 2.186441 2.737993 4.136176 23 H 2.737968 2.186441 3.298070 3.267104 3.299193 6 7 8 9 10 6 H 0.000000 7 C 3.847950 0.000000 8 H 4.896419 1.120693 0.000000 9 H 4.113672 1.119144 1.807367 0.000000 10 C 3.285021 1.525433 2.185290 2.183097 0.000000 11 H 4.231039 2.185291 2.307242 2.929276 1.120693 12 H 3.295359 2.183098 2.929291 2.303236 1.119144 13 H 2.476965 3.489304 4.186305 4.170659 2.198046 14 H 4.336777 2.198046 2.533293 2.511154 3.489306 15 O 5.568030 3.494350 3.054587 4.587216 3.494380 16 C 3.275635 2.929783 3.328365 3.949796 2.494073 17 C 3.848079 2.494074 2.739277 3.468806 2.929803 18 C 4.627653 3.480090 3.437401 4.577819 2.936699 19 O 5.276944 4.412084 4.331127 5.456437 3.567613 20 C 5.237568 2.936713 2.557725 3.961277 3.480146 21 O 6.282859 3.567659 2.926915 4.427005 4.412167 22 H 3.299218 3.960502 4.421104 4.919593 3.475520 23 H 4.136127 3.475522 3.753889 4.330951 3.960509 11 12 13 14 15 11 H 0.000000 12 H 1.807367 0.000000 13 H 2.533285 2.511164 0.000000 14 H 4.186326 4.170640 4.814268 0.000000 15 O 3.054660 4.587254 4.083051 4.083017 0.000000 16 C 2.739290 3.468805 2.191968 3.501894 2.399599 17 C 3.328416 3.949803 3.501894 2.191969 2.399597 18 C 2.557727 3.961276 2.858365 4.378924 1.398424 19 O 2.926859 4.426979 3.104465 5.559243 2.219034 20 C 3.437504 4.577872 4.378954 2.858346 1.398424 21 O 4.331263 5.456518 5.559282 3.104449 2.219036 22 H 3.753889 4.330950 2.506542 4.202919 3.128700 23 H 4.421147 4.919580 4.202897 2.506554 3.128715 16 17 18 19 20 16 C 0.000000 17 C 1.549257 0.000000 18 C 1.511034 2.413433 0.000000 19 O 2.509059 3.624836 1.219878 0.000000 20 C 2.413434 1.511033 2.285895 3.403877 0.000000 21 O 3.624837 2.509057 3.403879 4.417649 1.219878 22 H 1.120818 2.217861 2.154263 2.888610 3.169384 23 H 2.217862 1.120818 3.169402 4.334528 2.154264 21 22 23 21 O 0.000000 22 H 4.334502 0.000000 23 H 2.888599 2.364150 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963029 0.9047841 0.6752333 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59365 -1.48274 -1.45392 -1.37374 -1.21541 Alpha occ. eigenvalues -- -1.21102 -1.17970 -0.97490 -0.90147 -0.87239 Alpha occ. eigenvalues -- -0.84124 -0.79492 -0.69160 -0.68115 -0.66654 Alpha occ. eigenvalues -- -0.66021 -0.63042 -0.59961 -0.58571 -0.56740 Alpha occ. eigenvalues -- -0.55267 -0.54987 -0.53140 -0.51674 -0.51229 Alpha occ. eigenvalues -- -0.50699 -0.48896 -0.46006 -0.44737 -0.44297 Alpha occ. eigenvalues -- -0.43111 -0.42945 -0.41801 -0.38785 Alpha virt. eigenvalues -- 0.00600 0.02002 0.03491 0.05509 0.07890 Alpha virt. eigenvalues -- 0.08990 0.09104 0.10259 0.11281 0.12026 Alpha virt. eigenvalues -- 0.12502 0.12502 0.12753 0.13206 0.13349 Alpha virt. eigenvalues -- 0.13560 0.14484 0.14960 0.15744 0.16067 Alpha virt. eigenvalues -- 0.16075 0.16579 0.16664 0.17936 0.18794 Alpha virt. eigenvalues -- 0.19317 0.21987 0.22407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163452 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067145 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163452 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854451 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854451 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 C 4.164669 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902667 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.901323 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164669 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902666 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901324 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.877447 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877447 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.249309 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.136830 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.136832 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694813 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.255016 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694813 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.255016 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857533 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857532 Mulliken atomic charges: 1 1 C -0.163452 2 C -0.067145 3 C -0.067144 4 C -0.163452 5 H 0.145549 6 H 0.145549 7 C -0.164669 8 H 0.097333 9 H 0.098677 10 C -0.164669 11 H 0.097334 12 H 0.098676 13 H 0.122553 14 H 0.122553 15 O -0.249309 16 C -0.136830 17 C -0.136832 18 C 0.305187 19 O -0.255016 20 C 0.305187 21 O -0.255016 22 H 0.142467 23 H 0.142468 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017903 2 C 0.055409 3 C 0.055409 4 C -0.017903 7 C 0.031341 10 C 0.031341 15 O -0.249309 16 C 0.005637 17 C 0.005636 18 C 0.305187 19 O -0.255016 20 C 0.305187 21 O -0.255016 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.163452 2 C -0.067145 3 C -0.067144 4 C -0.163452 5 H 0.145549 6 H 0.145549 7 C -0.164669 8 H 0.097333 9 H 0.098677 10 C -0.164669 11 H 0.097334 12 H 0.098676 13 H 0.122553 14 H 0.122553 15 O -0.249309 16 C -0.136830 17 C -0.136832 18 C 0.305187 19 O -0.255016 20 C 0.305187 21 O -0.255016 22 H 0.142467 23 H 0.142468 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017903 2 C 0.055409 3 C 0.055409 4 C -0.017903 5 H 0.000000 6 H 0.000000 7 C 0.031341 8 H 0.000000 9 H 0.000000 10 C 0.031341 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.249309 16 C 0.005637 17 C 0.005636 18 C 0.305187 19 O -0.255016 20 C 0.305187 21 O -0.255016 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= 4.9685 Y= 0.0003 Z= -1.6981 Tot= 5.2507 N-N= 4.754912124571D+02 E-N=-8.525903128684D+02 KE=-4.740495346053D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.127 -0.003 94.388 -9.039 -0.003 39.484 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007954 0.000002627 -0.000041732 2 6 0.000019349 -0.000004008 0.000035580 3 6 0.000019205 0.000003981 0.000035725 4 6 -0.000008014 -0.000002420 -0.000041586 5 1 0.000000398 -0.000002056 -0.000010042 6 1 0.000000381 0.000002079 -0.000010015 7 6 0.000122043 0.000003028 0.000044366 8 1 0.000007736 -0.000001226 0.000009359 9 1 0.000019360 -0.000001390 0.000001858 10 6 0.000121734 -0.000003199 0.000044433 11 1 0.000007725 0.000001156 0.000009329 12 1 0.000019256 0.000001382 0.000001855 13 1 0.000001892 0.000000637 0.000003331 14 1 0.000001922 -0.000000638 0.000003312 15 8 -0.000134095 0.000000066 -0.000125545 16 6 0.000008387 0.000002354 0.000072965 17 6 0.000008367 -0.000002471 0.000073025 18 6 -0.000019700 0.000007302 -0.000003333 19 8 -0.000085875 0.000002094 -0.000055315 20 6 -0.000019663 -0.000007253 -0.000003189 21 8 -0.000086149 -0.000002031 -0.000055036 22 1 0.000001855 -0.000001354 0.000005320 23 1 0.000001839 0.000001341 0.000005335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134095 RMS 0.000039620 This type of calculation cannot be archived. GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 16:50:15 2013.