Entering Link 1 = C:\G09W\l1.exe PID= 2764. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Chair\Diels Alder\ exots_optandfreq_irc.chk --------------------------------------------------- # irc=(maxpoints=120,calcall) am1 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=120,44=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=10,42=120,44=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=10,42=120,44=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; ------------ tsoptandfreq ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.42514 -1.13973 -0.23839 C 0.29206 -0.70508 -1.09977 C 0.29203 0.70504 -1.09987 C 1.42497 1.13991 -0.2385 O 2.07722 0.00015 0.27396 H -0.06596 -1.347 -1.90817 H -0.06626 1.34688 -1.90818 O 1.88574 2.21891 0.0979 O 1.88606 -2.21865 0.09803 C -2.30651 -0.69853 -0.66351 C -2.30672 0.69822 -0.66345 C -1.37082 1.35544 0.13432 C -0.9659 0.76099 1.43894 C -0.96573 -0.76109 1.43889 C -1.37032 -1.35554 0.13414 H -2.91486 -1.2549 -1.39099 H -2.91523 1.25446 -1.3909 H -1.21198 2.44125 0.0308 H 0.04485 1.146 1.74484 H 0.04506 -1.1459 1.7449 H -1.21143 -2.44136 0.0307 H -1.69288 1.13043 2.21565 H -1.69275 -1.13075 2.21545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 120 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 1.425140 -1.139730 -0.238392 2 6 0 0.292058 -0.705084 -1.099771 3 6 0 0.292028 0.705035 -1.099871 4 6 0 1.424973 1.139906 -0.238501 5 8 0 2.077219 0.000147 0.273963 6 1 0 -0.065963 -1.347001 -1.908168 7 1 0 -0.066256 1.346884 -1.908181 8 8 0 1.885738 2.218906 0.097895 9 8 0 1.886064 -2.218652 0.098031 10 6 0 -2.306507 -0.698527 -0.663514 11 6 0 -2.306721 0.698221 -0.663446 12 6 0 -1.370817 1.355437 0.134322 13 6 0 -0.965899 0.760987 1.438944 14 6 0 -0.965729 -0.761094 1.438887 15 6 0 -1.370317 -1.355536 0.134141 16 1 0 -2.914859 -1.254902 -1.390992 17 1 0 -2.915226 1.254458 -1.390904 18 1 0 -1.211975 2.441249 0.030798 19 1 0 0.044851 1.145999 1.744835 20 1 0 0.045060 -1.145902 1.744900 21 1 0 -1.211425 -2.441362 0.030704 22 1 0 -1.692879 1.130425 2.215648 23 1 0 -1.692746 -1.130750 2.215449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488209 0.000000 3 C 2.330074 1.410119 0.000000 4 C 2.279636 2.330080 1.488165 0.000000 5 O 1.409622 2.360359 2.360338 1.409643 0.000000 6 H 2.248222 1.092585 2.234357 3.345950 3.342115 7 H 3.345999 2.234388 1.092567 2.248207 3.342146 8 O 3.406710 3.538918 2.503270 1.220536 2.233955 9 O 1.220534 2.503292 3.538907 3.406724 2.233956 10 C 3.781611 2.634939 2.985428 4.181437 4.536966 11 C 4.181569 2.985514 2.635149 3.781693 4.537067 12 C 3.765919 2.921281 2.170555 2.828762 3.707460 13 C 3.484716 3.190124 2.833918 2.945110 3.346136 14 C 2.944976 2.833717 3.190106 3.484665 3.346053 15 C 2.828415 2.170050 2.920981 3.765599 3.707146 16 H 4.491920 3.266715 3.769646 5.088957 5.409997 17 H 5.089125 3.769779 3.266963 4.492047 5.410137 18 H 4.455362 3.666021 2.560249 2.952882 4.103280 19 H 3.326100 3.402852 2.889273 2.416277 2.758072 20 H 2.416217 2.889201 3.402893 3.326102 2.758034 21 H 2.952649 2.559902 3.665840 4.455171 4.103087 22 H 4.571428 4.277975 3.887606 3.967863 4.388771 23 H 3.967698 3.887328 4.277941 4.571424 4.388728 6 7 8 9 10 6 H 0.000000 7 H 2.693885 0.000000 8 O 4.533114 2.931731 0.000000 9 O 2.931726 4.533154 4.437558 0.000000 10 C 2.643808 3.278967 5.163921 4.524200 0.000000 11 C 3.279217 2.643825 4.524250 5.164053 1.396748 12 C 3.630094 2.423586 3.369281 4.835566 2.393914 13 C 4.056681 3.515093 3.472143 4.337048 2.889246 14 C 3.515059 4.056536 4.336995 3.472045 2.494332 15 C 2.423311 3.629701 4.835271 3.369019 1.394405 16 H 2.896923 3.892469 6.109817 5.118092 1.099486 17 H 3.892743 2.897024 5.118197 6.109976 2.171125 18 H 4.407241 2.503986 3.106407 5.596163 3.396802 19 H 4.423998 3.660222 2.693029 4.174075 3.838138 20 H 3.660283 4.423955 4.174045 2.693003 3.395655 21 H 2.503784 4.406983 5.595983 3.106215 2.172238 22 H 5.078420 4.438324 4.298391 5.339424 3.465715 23 H 4.438176 5.078234 5.339455 4.298240 2.975222 11 12 13 14 15 11 C 0.000000 12 C 1.394375 0.000000 13 C 2.494351 1.489754 0.000000 14 C 2.889232 2.519065 1.522081 0.000000 15 C 2.393933 2.710973 2.519074 1.489770 0.000000 16 H 2.171139 3.394778 3.983816 3.471479 2.172963 17 H 1.099488 2.172950 3.471517 3.983805 3.394786 18 H 2.172232 1.102241 2.206062 3.506901 3.801490 19 H 3.395617 2.154468 1.124019 2.179881 3.294649 20 H 3.838202 3.294748 2.179879 1.124018 2.154480 21 H 3.396837 3.801556 3.506916 2.206048 1.102254 22 H 2.975363 2.118082 1.126168 2.170242 3.258331 23 H 3.465564 3.258198 2.170239 1.126165 2.118096 16 17 18 19 20 16 H 0.000000 17 H 2.509360 0.000000 18 H 4.310781 2.516103 0.000000 19 H 4.935344 4.313546 2.489017 0.000000 20 H 4.313562 4.935412 4.169644 2.291901 0.000000 21 H 2.516067 4.310800 4.882611 4.169608 2.489064 22 H 4.493425 3.810083 2.592894 1.800448 2.902361 23 H 3.809907 4.493268 4.214620 2.902466 1.800449 21 22 23 21 H 0.000000 22 H 4.214670 0.000000 23 H 2.592775 2.261175 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200871 0.8808860 0.6754316 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5626403646 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) = -0.504198479883E-01 A.U. after 17 cycles Convg = 0.4378D-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=1.36D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.69D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677307 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205097 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205307 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677289 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264537 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829395 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 H 0.829376 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263269 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263261 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148934 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149002 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080645 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151524 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151516 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.080729 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859923 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859920 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861882 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892497 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892503 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861889 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897096 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897104 Mulliken atomic charges: 1 1 C 0.322693 2 C -0.205097 3 C -0.205307 4 C 0.322711 5 O -0.264537 6 H 0.170605 7 H 0.170624 8 O -0.263269 9 O -0.263261 10 C -0.148934 11 C -0.149002 12 C -0.080645 13 C -0.151524 14 C -0.151516 15 C -0.080729 16 H 0.140077 17 H 0.140080 18 H 0.138118 19 H 0.107503 20 H 0.107497 21 H 0.138111 22 H 0.102904 23 H 0.102896 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322693 2 C -0.034492 3 C -0.034683 4 C 0.322711 5 O -0.264537 8 O -0.263269 9 O -0.263261 10 C -0.008856 11 C -0.008922 12 C 0.057473 13 C 0.058883 14 C 0.058877 15 C 0.057382 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.154879 2 C -0.135795 3 C -0.136506 4 C 1.155130 5 O -0.819615 6 H 0.094417 7 H 0.094478 8 O -0.718185 9 O -0.718141 10 C -0.156925 11 C -0.157260 12 C -0.119043 13 C -0.063246 14 C -0.063140 15 C -0.119596 16 H 0.140654 17 H 0.140654 18 H 0.098330 19 H 0.057121 20 H 0.057111 21 H 0.098372 22 H 0.058156 23 H 0.058133 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.154879 2 C -0.041378 3 C -0.042028 4 C 1.155130 5 O -0.819615 6 H 0.000000 7 H 0.000000 8 O -0.718185 9 O -0.718141 10 C -0.016271 11 C -0.016606 12 C -0.020713 13 C 0.052031 14 C 0.052103 15 C -0.021224 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2723 Y= -0.0006 Z= -1.7786 Tot= 5.5642 N-N= 4.705626403646D+02 E-N=-8.432766703141D+02 KE=-4.715054591473D+01 Exact polarizability: 112.813 0.002 122.734 7.064 0.003 70.265 Approx polarizability: 87.618 0.004 117.861 8.100 0.003 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 0.000000669 0.000000468 -0.000003093 2 6 -0.000004100 -0.000022831 0.000004163 3 6 -0.000026741 0.000023576 0.000021323 4 6 0.000007019 0.000000451 0.000000220 5 8 0.000000493 0.000001343 0.000001539 6 1 0.000002723 -0.000000366 -0.000002958 7 1 -0.000000485 0.000001885 -0.000004906 8 8 0.000000467 0.000001203 0.000000737 9 8 0.000000407 -0.000001716 0.000000522 10 6 -0.000006601 0.000010867 -0.000005434 11 6 -0.000009640 -0.000015060 -0.000009369 12 6 0.000036749 -0.000004868 -0.000015360 13 6 -0.000001707 0.000000642 0.000004628 14 6 0.000000557 0.000000884 0.000003256 15 6 0.000007291 -0.000003817 0.000000640 16 1 -0.000001724 0.000000662 0.000000482 17 1 -0.000000886 0.000000749 0.000001216 18 1 -0.000004906 0.000004541 0.000002664 19 1 -0.000000180 0.000000039 -0.000000541 20 1 -0.000000311 0.000000525 0.000000294 21 1 0.000000034 0.000001096 -0.000000775 22 1 0.000000693 -0.000000056 0.000000406 23 1 0.000000178 -0.000000220 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036749 RMS 0.000008314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2654 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361161 -1.139748 -0.230219 2 6 0 0.240200 -0.698470 -1.104264 3 6 0 0.240162 0.698417 -1.104357 4 6 0 1.360995 1.139915 -0.230325 5 8 0 2.012915 0.000142 0.283038 6 1 0 -0.145793 -1.353153 -1.889320 7 1 0 -0.146082 1.353024 -1.889329 8 8 0 1.820497 2.219111 0.105674 9 8 0 1.820823 -2.218867 0.105810 10 6 0 -2.368637 -0.703438 -0.653356 11 6 0 -2.368851 0.703122 -0.653289 12 6 0 -1.452515 1.359357 0.150261 13 6 0 -1.030586 0.760914 1.446446 14 6 0 -1.030416 -0.761031 1.446391 15 6 0 -1.452027 -1.359473 0.150088 16 1 0 -2.970200 -1.252113 -1.392575 17 1 0 -2.970565 1.251663 -1.392486 18 1 0 -1.278784 2.442229 0.041117 19 1 0 -0.019179 1.146645 1.748349 20 1 0 -0.018969 -1.146558 1.748413 21 1 0 -1.278225 -2.442353 0.041017 22 1 0 -1.754319 1.129049 2.227568 23 1 0 -1.754185 -1.129382 2.227375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 0.000000 3 C 2.323706 1.396887 0.000000 4 C 2.279663 2.323706 1.488328 0.000000 5 O 1.409810 2.356944 2.356927 1.409831 0.000000 6 H 2.251459 1.092663 2.230261 3.352321 3.348218 7 H 3.352364 2.230285 1.092646 2.251442 3.348243 8 O 3.406721 3.531795 2.504825 1.220124 2.234347 9 O 1.220124 2.504846 3.531790 3.406735 2.234348 10 C 3.778995 2.647521 2.995734 4.181753 4.535400 11 C 4.181884 2.995828 2.647722 3.779079 4.535500 12 C 3.782468 2.945126 2.208181 2.847602 3.724821 13 C 3.484850 3.201690 2.850491 2.945312 3.345921 14 C 2.945180 2.850301 3.201666 3.484798 3.345838 15 C 2.847269 2.207704 2.944833 3.782161 3.724520 16 H 4.486021 3.270521 3.767499 5.082506 5.404373 17 H 5.082673 3.767639 3.270759 4.486147 5.404512 18 H 4.457970 3.671948 2.580734 2.956034 4.105800 19 H 3.323802 3.407217 2.899327 2.412483 2.755179 20 H 2.412424 2.899261 3.407253 3.323802 2.755140 21 H 2.955793 2.580390 3.671759 4.457774 4.105601 22 H 4.571036 4.291741 3.907060 3.968191 4.387217 23 H 3.968029 3.906798 4.291701 4.571033 4.387175 6 7 8 9 10 6 H 0.000000 7 H 2.706177 0.000000 8 O 4.539534 2.932163 0.000000 9 O 2.932163 4.539570 4.437978 0.000000 10 C 2.625028 3.270537 5.163939 4.519339 0.000000 11 C 3.270784 2.625047 4.519391 5.164070 1.406560 12 C 3.636636 2.422135 3.384343 4.849783 2.395872 13 C 4.047156 3.501477 3.471698 4.336696 2.888577 14 C 3.501447 4.047011 4.336643 3.471600 2.490600 15 C 2.421874 3.636256 4.849500 3.384090 1.384225 16 H 2.869536 3.874163 6.102862 5.112110 1.099712 17 H 3.874435 2.869640 5.112213 6.103021 2.175097 18 H 4.406266 2.489178 3.107973 5.597997 3.400778 19 H 4.415615 3.645737 2.689419 4.172554 3.835485 20 H 3.645801 4.415567 4.172524 2.689391 3.389069 21 H 2.488968 4.406004 5.597813 3.107771 2.166790 22 H 5.069265 4.425543 4.297672 5.337793 3.469167 23 H 4.425401 5.069081 5.337825 4.297522 2.976171 11 12 13 14 15 11 C 0.000000 12 C 1.384200 0.000000 13 C 2.490619 1.488709 0.000000 14 C 2.888565 2.520746 1.521945 0.000000 15 C 2.395888 2.718830 2.520753 1.488720 0.000000 16 H 2.175111 3.391678 3.984272 3.473276 2.167068 17 H 1.099713 2.167059 3.473311 3.984261 3.391684 18 H 2.166781 1.102138 2.205305 3.506758 3.807207 19 H 3.389032 2.157216 1.123778 2.180139 3.299715 20 H 3.835549 3.299811 2.180138 1.123776 2.157227 21 H 3.400815 3.807270 3.506776 2.205296 1.102149 22 H 2.976306 2.111713 1.126705 2.169487 3.255771 23 H 3.469022 3.255645 2.169485 1.126703 2.111720 16 17 18 19 20 16 H 0.000000 17 H 2.503775 0.000000 18 H 4.308656 2.516900 0.000000 19 H 4.932338 4.311212 2.485917 0.000000 20 H 4.311230 4.932406 4.169099 2.293203 0.000000 21 H 2.516870 4.308677 4.884582 4.169063 2.485963 22 H 4.500414 3.820874 2.594445 1.800186 2.901623 23 H 3.820706 4.500261 4.214515 2.901725 1.800187 21 22 23 21 H 0.000000 22 H 4.214568 0.000000 23 H 2.594338 2.258431 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2176212 0.8785651 0.6743674 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3374370173 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512067427185E-01 A.U. after 14 cycles Convg = 0.3536D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.19D-02 Max=3.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.89D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.83D-03 Max=4.64D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.92D-04 Max=5.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=9.56D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.31D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.94D-06 Max=1.99D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.49D-07 Max=1.89D-06 LinEq1: Iter= 9 NonCon= 8 RMS=3.86D-08 Max=4.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.61D-09 Max=6.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 100.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000756482 -0.000024447 0.000208119 2 6 0.006247298 0.001913013 -0.006446296 3 6 0.006220430 -0.001909996 -0.006425596 4 6 0.000763175 0.000025681 0.000212914 5 8 0.000434105 0.000001709 0.001026175 6 1 -0.000465372 0.000011993 0.000725493 7 1 -0.000468331 -0.000010399 0.000723401 8 8 -0.000274503 0.000110354 0.000037243 9 8 -0.000274955 -0.000110527 0.000037068 10 6 0.000908148 -0.002057047 0.000798016 11 6 0.000904819 0.002052538 0.000793677 12 6 -0.007795164 0.002279132 0.004322287 13 6 -0.000028139 0.000001833 -0.000037776 14 6 -0.000025946 -0.000000197 -0.000038381 15 6 -0.007830482 -0.002291384 0.004341965 16 1 0.000434255 0.000155600 -0.000307756 17 1 0.000435116 -0.000154008 -0.000307004 18 1 -0.000194454 0.000023716 0.000186520 19 1 0.000029367 0.000025110 -0.000223673 20 1 0.000029283 -0.000024538 -0.000222887 21 1 -0.000189153 -0.000017964 0.000182858 22 1 0.000192228 -0.000076874 0.000206716 23 1 0.000191794 0.000076703 0.000206917 ------------------------------------------------------------------- Cartesian Forces: Max 0.007830482 RMS 0.002266563 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 0.26532 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362774 -1.139698 -0.230094 2 6 0 0.253444 -0.693212 -1.117025 3 6 0 0.253355 0.693172 -1.117074 4 6 0 1.362609 1.139867 -0.230188 5 8 0 2.013575 0.000145 0.284730 6 1 0 -0.159784 -1.358484 -1.878299 7 1 0 -0.160101 1.358358 -1.878290 8 8 0 1.820130 2.219392 0.105819 9 8 0 1.820452 -2.219144 0.105955 10 6 0 -2.366425 -0.707844 -0.651389 11 6 0 -2.366634 0.707521 -0.651326 12 6 0 -1.469053 1.363741 0.158953 13 6 0 -1.030665 0.760877 1.446454 14 6 0 -1.030499 -0.760992 1.446405 15 6 0 -1.468631 -1.363880 0.158822 16 1 0 -2.960893 -1.249449 -1.401491 17 1 0 -2.961249 1.249016 -1.401391 18 1 0 -1.283890 2.444111 0.045880 19 1 0 -0.018073 1.147113 1.742982 20 1 0 -0.017862 -1.147023 1.743039 21 1 0 -1.283262 -2.444217 0.045736 22 1 0 -1.749742 1.127486 2.233189 23 1 0 -1.749599 -1.127808 2.233025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488828 0.000000 3 C 2.318827 1.386384 0.000000 4 C 2.279564 2.318815 1.488808 0.000000 5 O 1.409903 2.354510 2.354510 1.409916 0.000000 6 H 2.254469 1.092192 2.226980 3.357932 3.353812 7 H 3.357973 2.226989 1.092185 2.254468 3.353843 8 O 3.406684 3.526061 2.505913 1.219672 2.234835 9 O 1.219673 2.505925 3.526071 3.406694 2.234838 10 C 3.777686 2.660967 3.007151 4.182958 4.534530 11 C 4.183077 3.007281 2.661102 3.777767 4.534623 12 C 3.799711 2.970887 2.246018 2.867029 3.742179 13 C 3.485907 3.214768 2.867921 2.946611 3.346000 14 C 2.946493 2.867800 3.214700 3.485856 3.345923 15 C 2.866770 2.245690 2.970624 3.799473 3.741948 16 H 4.480883 3.274490 3.766438 5.076755 5.399088 17 H 5.076914 3.766612 3.274672 4.481002 5.399218 18 H 4.463707 3.682192 2.604107 2.963313 4.111362 19 H 3.321034 3.411767 2.908549 2.408263 2.751296 20 H 2.408208 2.908525 3.411763 3.321022 2.751254 21 H 2.962998 2.603747 3.681919 4.463454 4.111101 22 H 4.571176 4.307161 3.927505 3.969270 4.385196 23 H 3.969126 3.927326 4.307082 4.571170 4.385157 6 7 8 9 10 6 H 0.000000 7 H 2.716842 0.000000 8 O 4.545105 2.932471 0.000000 9 O 2.932462 4.545145 4.438536 0.000000 10 C 2.607279 3.262261 5.164234 4.515256 0.000000 11 C 3.262518 2.607262 4.515308 5.164352 1.415366 12 C 3.643499 2.421517 3.399071 4.864228 2.398624 13 C 4.037834 3.488379 3.471541 4.336627 2.888312 14 C 3.488380 4.037677 4.336582 3.471445 2.487622 15 C 2.421357 3.643166 4.864010 3.398873 1.375812 16 H 2.843491 3.856479 6.096148 5.106267 1.099719 17 H 3.856773 2.843557 5.106358 6.096301 2.178444 18 H 4.407472 2.478749 3.112721 5.602365 3.404833 19 H 4.405879 3.630208 2.684972 4.170338 3.832575 20 H 3.630282 4.405814 4.170306 2.684937 3.382590 21 H 2.478493 4.407147 5.602133 3.112446 2.161994 22 H 5.060864 4.414128 4.296737 5.335855 3.474123 23 H 4.414035 5.060675 5.335889 4.296592 2.979377 11 12 13 14 15 11 C 0.000000 12 C 1.375801 0.000000 13 C 2.487637 1.487712 0.000000 14 C 2.888297 2.522767 1.521869 0.000000 15 C 2.398635 2.727621 2.522777 1.487717 0.000000 16 H 2.178446 3.389592 3.984719 3.474986 2.162063 17 H 1.099719 2.162056 3.475004 3.984704 3.389601 18 H 2.161983 1.101940 2.204316 3.506902 3.814142 19 H 3.382556 2.159031 1.123587 2.180327 3.304355 20 H 3.832629 3.304424 2.180325 1.123586 2.159051 21 H 3.404856 3.814168 3.506914 2.204316 1.101943 22 H 2.979488 2.106433 1.127132 2.168569 3.254063 23 H 3.473995 3.253966 2.168569 1.127133 2.106416 16 17 18 19 20 16 H 0.000000 17 H 2.498465 0.000000 18 H 4.306925 2.517216 0.000000 19 H 4.928631 4.308102 2.482872 0.000000 20 H 4.308131 4.928688 4.168864 2.294136 0.000000 21 H 2.517217 4.306946 4.888328 4.168812 2.482899 22 H 4.508615 3.833104 2.595157 1.799824 2.900526 23 H 3.832980 4.508477 4.214154 2.900618 1.799824 21 22 23 21 H 0.000000 22 H 4.214217 0.000000 23 H 2.595118 2.255294 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2147128 0.8759085 0.6731078 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0615059521 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.531837229246E-01 A.U. after 13 cycles Convg = 0.9650D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.09D-03 Max=1.03D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.41D-03 Max=3.87D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.38D-04 Max=5.16D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.95D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.19D-05 Max=1.20D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.77D-06 Max=1.87D-05 LinEq1: Iter= 8 NonCon= 43 RMS=2.36D-07 Max=1.81D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.66D-08 Max=3.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.29D-09 Max=5.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001491999 0.000068438 -0.000047703 2 6 0.010086786 0.002831135 -0.010209892 3 6 0.010074859 -0.002825820 -0.010197353 4 6 0.001489892 -0.000067049 -0.000041220 5 8 0.000693583 0.000001115 0.001923844 6 1 -0.000721649 -0.000109606 0.000915807 7 1 -0.000721709 0.000110049 0.000916088 8 8 -0.000432003 0.000301504 0.000186442 9 8 -0.000434200 -0.000299296 0.000186489 10 6 0.001236644 -0.002702262 0.001117428 11 6 0.001240289 0.002700026 0.001116182 12 6 -0.012395850 0.003677502 0.007097605 13 6 -0.000221688 0.000006578 0.000109487 14 6 -0.000224542 -0.000006902 0.000113294 15 6 -0.012413873 -0.003686804 0.007109552 16 1 0.000642557 0.000208361 -0.000525797 17 1 0.000642594 -0.000208062 -0.000525771 18 1 -0.000428207 0.000135606 0.000375980 19 1 0.000063937 0.000030806 -0.000399131 20 1 0.000063903 -0.000030921 -0.000399741 21 1 -0.000428291 -0.000135021 0.000376133 22 1 0.000347184 -0.000122146 0.000400516 23 1 0.000347785 0.000122769 0.000401760 ------------------------------------------------------------------- Cartesian Forces: Max 0.012413873 RMS 0.003608840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 0.53055 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364958 -1.139573 -0.230445 2 6 0 0.266780 -0.689065 -1.130106 3 6 0 0.266678 0.689032 -1.130143 4 6 0 1.364791 1.139743 -0.230530 5 8 0 2.014227 0.000146 0.286759 6 1 0 -0.172101 -1.363275 -1.868222 7 1 0 -0.172416 1.363151 -1.868207 8 8 0 1.819709 2.219738 0.106076 9 8 0 1.820029 -2.219488 0.106212 10 6 0 -2.364716 -0.711463 -0.649833 11 6 0 -2.364921 0.711138 -0.649771 12 6 0 -1.485392 1.368386 0.168104 13 6 0 -1.031065 0.760871 1.446757 14 6 0 -1.030902 -0.760986 1.446712 15 6 0 -1.484990 -1.368535 0.167986 16 1 0 -2.951702 -1.246839 -1.410244 17 1 0 -2.952056 1.246409 -1.410141 18 1 0 -1.291706 2.446823 0.052383 19 1 0 -0.016797 1.147448 1.736597 20 1 0 -0.016585 -1.147360 1.736648 21 1 0 -1.291078 -2.446930 0.052241 22 1 0 -1.744192 1.125768 2.240185 23 1 0 -1.744042 -1.126081 2.240038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489411 0.000000 3 C 2.315053 1.378097 0.000000 4 C 2.279316 2.315039 1.489395 0.000000 5 O 1.409967 2.352890 2.352892 1.409978 0.000000 6 H 2.257190 1.091783 2.224691 3.362911 3.359001 7 H 3.362947 2.224697 1.091778 2.257189 3.359028 8 O 3.406613 3.521487 2.506632 1.219279 2.235413 9 O 1.219280 2.506643 3.521500 3.406622 2.235416 10 C 3.777517 2.675058 3.019324 4.184734 4.534174 11 C 4.184849 3.019460 2.675175 3.777594 4.534262 12 C 3.817485 2.998093 2.284013 2.886993 3.759453 13 C 3.487925 3.229078 2.886125 2.949062 3.346357 14 C 2.948954 2.886026 3.229002 3.487873 3.346285 15 C 2.886758 2.283729 2.997842 3.817266 3.759243 16 H 4.476270 3.278447 3.766168 5.071451 5.394000 17 H 5.071608 3.766349 3.278615 4.476386 5.394127 18 H 4.472146 3.696073 2.629973 2.974134 4.119509 19 H 3.317976 3.416312 2.916968 2.403837 2.746523 20 H 2.403784 2.916952 3.416294 3.317956 2.746479 21 H 2.973823 2.629630 3.695794 4.471893 4.119250 22 H 4.571936 4.323944 3.948854 3.971197 4.382763 23 H 3.971064 3.948704 4.323859 4.571927 4.382725 6 7 8 9 10 6 H 0.000000 7 H 2.726426 0.000000 8 O 4.550070 2.932592 0.000000 9 O 2.932588 4.550107 4.439226 0.000000 10 C 2.591697 3.254941 5.164567 4.511966 0.000000 11 C 3.255192 2.591676 4.512017 5.164677 1.422601 12 C 3.651483 2.422911 3.413552 4.878778 2.401667 13 C 4.029753 3.476925 3.471690 4.336859 2.888267 14 C 3.476936 4.029597 4.336820 3.471596 2.485360 15 C 2.422777 3.651170 4.878582 3.413369 1.369120 16 H 2.819483 3.840080 6.089560 5.100500 1.099730 17 H 3.840370 2.819548 5.100591 6.089710 2.180894 18 H 4.411245 2.473019 3.120153 5.608944 3.408699 19 H 4.395744 3.614604 2.679768 4.167535 3.829272 20 H 3.614677 4.395672 4.167504 2.679726 3.376242 21 H 2.472771 4.410923 5.608715 3.119876 2.158113 22 H 5.054287 4.405192 4.295647 5.333690 3.480327 23 H 4.405118 5.054104 5.333725 4.295504 2.984711 11 12 13 14 15 11 C 0.000000 12 C 1.369111 0.000000 13 C 2.485372 1.486755 0.000000 14 C 2.888252 2.525000 1.521858 0.000000 15 C 2.401675 2.736921 2.525010 1.486759 0.000000 16 H 2.180896 3.388311 3.985248 3.476741 2.157977 17 H 1.099730 2.157972 3.476755 3.985233 3.388318 18 H 2.158104 1.101786 2.203326 3.507451 3.821999 19 H 3.376212 2.160036 1.123472 2.180496 3.308519 20 H 3.829320 3.308580 2.180494 1.123470 2.160053 21 H 3.408718 3.822018 3.507460 2.203327 1.101788 22 H 2.984807 2.102228 1.127487 2.167538 3.253112 23 H 3.480211 3.253026 2.167538 1.127488 2.102211 16 17 18 19 20 16 H 0.000000 17 H 2.493248 0.000000 18 H 4.305578 2.517287 0.000000 19 H 4.924316 4.304359 2.479989 0.000000 20 H 4.304385 4.924368 4.169032 2.294808 0.000000 21 H 2.517291 4.305597 4.893753 4.168981 2.480008 22 H 4.518072 3.846866 2.595459 1.799434 2.899187 23 H 3.846763 4.517944 4.213797 2.899270 1.799434 21 22 23 21 H 0.000000 22 H 4.213856 0.000000 23 H 2.595434 2.251849 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2114555 0.8729524 0.6717051 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7406004168 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.557795087307E-01 A.U. after 13 cycles Convg = 0.7659D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.23D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.10D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.77D-03 Max=8.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.99D-03 Max=3.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.67D-04 Max=4.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.07D-05 Max=9.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.05D-04 LinEq1: Iter= 7 NonCon= 70 RMS=1.62D-06 Max=1.65D-05 LinEq1: Iter= 8 NonCon= 37 RMS=2.27D-07 Max=2.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.79D-08 Max=4.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.60D-09 Max=6.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002267566 0.000161238 -0.000587248 2 6 0.011755158 0.002553570 -0.011953024 3 6 0.011745339 -0.002548578 -0.011942613 4 6 0.002265623 -0.000159655 -0.000580399 5 8 0.000765775 0.000001158 0.002651472 6 1 -0.000706541 -0.000143096 0.000885473 7 1 -0.000706384 0.000143375 0.000885758 8 8 -0.000545860 0.000452045 0.000378961 9 8 -0.000547937 -0.000449701 0.000378773 10 6 0.001095040 -0.002542808 0.001011021 11 6 0.001098363 0.002540823 0.001009274 12 6 -0.014223427 0.004333199 0.008477146 13 6 -0.000563647 0.000030933 0.000439603 14 6 -0.000566295 -0.000031342 0.000443310 15 6 -0.014239789 -0.004341678 0.008488060 16 1 0.000709870 0.000219192 -0.000601753 17 1 0.000710058 -0.000218940 -0.000601701 18 1 -0.000720864 0.000241065 0.000576469 19 1 0.000086582 0.000019141 -0.000535964 20 1 0.000086564 -0.000019261 -0.000536442 21 1 -0.000720928 -0.000241255 0.000576597 22 1 0.000477643 -0.000144633 0.000568022 23 1 0.000478090 0.000145209 0.000569206 ------------------------------------------------------------------- Cartesian Forces: Max 0.014239789 RMS 0.004183429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 0.79578 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367823 -1.139376 -0.231442 2 6 0 0.280127 -0.685956 -1.143383 3 6 0 0.280016 0.685927 -1.143410 4 6 0 1.367653 1.139548 -0.231520 5 8 0 2.014832 0.000147 0.289160 6 1 0 -0.182052 -1.367439 -1.859741 7 1 0 -0.182364 1.367317 -1.859722 8 8 0 1.819238 2.220152 0.106472 9 8 0 1.819557 -2.219901 0.106608 10 6 0 -2.363464 -0.714323 -0.648673 11 6 0 -2.363665 0.713996 -0.648614 12 6 0 -1.501474 1.373117 0.177574 13 6 0 -1.031855 0.760895 1.447447 14 6 0 -1.031695 -0.761010 1.447406 15 6 0 -1.501089 -1.373275 0.177467 16 1 0 -2.942853 -1.244375 -1.418618 17 1 0 -2.943204 1.243947 -1.418516 18 1 0 -1.302846 2.450438 0.060943 19 1 0 -0.015364 1.147564 1.729132 20 1 0 -0.015153 -1.147478 1.729177 21 1 0 -1.302219 -2.450549 0.060803 22 1 0 -1.737583 1.124041 2.248641 23 1 0 -1.737428 -1.124347 2.248510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490070 0.000000 3 C 2.312302 1.371883 0.000000 4 C 2.278924 2.312287 1.490057 0.000000 5 O 1.410021 2.352046 2.352050 1.410030 0.000000 6 H 2.259531 1.091420 2.223275 3.367146 3.363683 7 H 3.367177 2.223279 1.091416 2.259529 3.363706 8 O 3.406522 3.518020 2.507042 1.218964 2.236081 9 O 1.218965 2.507052 3.518035 3.406530 2.236084 10 C 3.778525 2.689631 3.032070 4.187134 4.534256 11 C 4.187245 3.032210 2.689733 3.778598 4.534340 12 C 3.835724 3.026353 2.321839 2.907542 3.776494 13 C 3.491153 3.244545 2.905024 2.952956 3.347039 14 C 2.952859 2.904944 3.244463 3.491101 3.346972 15 C 2.907330 2.321590 3.026114 3.835522 3.776303 16 H 4.472397 3.282558 3.766788 5.066829 5.389247 17 H 5.066984 3.766973 3.282714 4.472510 5.389371 18 H 4.483829 3.713916 2.658837 2.989236 4.130738 19 H 3.314687 3.420592 2.924356 2.399367 2.740764 20 H 2.399316 2.924345 3.420564 3.314661 2.740717 21 H 2.988930 2.658509 3.713634 4.483577 4.130482 22 H 4.573556 4.342012 3.970977 3.974158 4.379877 23 H 3.974037 3.970851 4.341923 4.573544 4.379840 6 7 8 9 10 6 H 0.000000 7 H 2.734756 0.000000 8 O 4.554335 2.932518 0.000000 9 O 2.932517 4.554368 4.440053 0.000000 10 C 2.579109 3.249163 5.164919 4.509421 0.000000 11 C 3.249405 2.579086 4.509473 5.165022 1.428318 12 C 3.660898 2.427068 3.427777 4.893267 2.404811 13 C 4.023613 3.467960 3.472230 4.337458 2.888454 14 C 3.467977 4.023460 4.337425 3.472137 2.483815 15 C 2.426955 3.660603 4.893090 3.427606 1.363971 16 H 2.798527 3.825677 6.083285 5.094950 1.099755 17 H 3.825961 2.798592 5.095039 6.083431 2.182562 18 H 4.418301 2.473375 3.130897 5.618144 3.412356 19 H 4.385548 3.599452 2.673806 4.164053 3.825461 20 H 3.599524 4.385470 4.164024 2.673758 3.369920 21 H 2.473133 4.417984 5.617920 3.130620 2.155012 22 H 5.050342 4.399606 4.294336 5.331369 3.487942 23 H 4.399547 5.050166 5.331405 4.294197 2.992275 11 12 13 14 15 11 C 0.000000 12 C 1.363966 0.000000 13 C 2.483825 1.485912 0.000000 14 C 2.888440 2.527383 1.521905 0.000000 15 C 2.404818 2.746393 2.527391 1.485914 0.000000 16 H 2.182563 3.387723 3.985893 3.478543 2.154713 17 H 1.099756 2.154709 3.478553 3.985878 3.387730 18 H 2.155003 1.101669 2.202358 3.508446 3.830621 19 H 3.369892 2.160261 1.123438 2.180585 3.312049 20 H 3.825504 3.312102 2.180583 1.123437 2.160276 21 H 3.412372 3.830634 3.508453 2.202360 1.101670 22 H 2.992357 2.099311 1.127758 2.166488 3.253041 23 H 3.487836 3.252965 2.166488 1.127759 2.099295 16 17 18 19 20 16 H 0.000000 17 H 2.488322 0.000000 18 H 4.304691 2.516981 0.000000 19 H 4.919338 4.299909 2.477487 0.000000 20 H 4.299934 4.919387 4.169671 2.295041 0.000000 21 H 2.516987 4.304708 4.900986 4.169620 2.477500 22 H 4.528892 3.862116 2.595062 1.799021 2.897655 23 H 3.862031 4.528774 4.213478 2.897730 1.799020 21 22 23 21 H 0.000000 22 H 4.213534 0.000000 23 H 2.595049 2.248388 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2078778 0.8696898 0.6701681 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3742084956 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.585835359989E-01 A.U. after 12 cycles Convg = 0.5616D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.62D-01 Max=4.13D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.03D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.47D-03 Max=8.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.63D-03 Max=2.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.94D-04 Max=3.94D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=7.14D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.30D-06 Max=9.03D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.47D-06 Max=1.27D-05 LinEq1: Iter= 8 NonCon= 31 RMS=2.12D-07 Max=2.35D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.62D-08 Max=4.54D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=4.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002945148 0.000224926 -0.001248319 2 6 0.011998339 0.001912177 -0.012249990 3 6 0.011991245 -0.001908022 -0.012241884 4 6 0.002943211 -0.000223272 -0.001241702 5 8 0.000691488 0.000001067 0.003140420 6 1 -0.000542061 -0.000132955 0.000720903 7 1 -0.000541855 0.000133195 0.000721103 8 8 -0.000606701 0.000537948 0.000567632 9 8 -0.000608627 -0.000535499 0.000567138 10 6 0.000808032 -0.002031835 0.000749228 11 6 0.000811378 0.002030120 0.000747299 12 6 -0.014344432 0.004355279 0.008827693 13 6 -0.000943174 0.000056129 0.000832882 14 6 -0.000945772 -0.000056725 0.000836469 15 6 -0.014357904 -0.004362865 0.008836907 16 1 0.000683333 0.000202723 -0.000583913 17 1 0.000683547 -0.000202513 -0.000583937 18 1 -0.000994454 0.000321129 0.000744810 19 1 0.000093299 -0.000002515 -0.000624779 20 1 0.000093258 0.000002394 -0.000625178 21 1 -0.000994666 -0.000321450 0.000745026 22 1 0.000568500 -0.000141334 0.000680557 23 1 0.000568870 0.000141898 0.000681633 ------------------------------------------------------------------- Cartesian Forces: Max 0.014357904 RMS 0.004267634 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= -0.0030044438 Current lowest Hessian eigenvalue = 0.0000005163 Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 1.06101 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371400 -1.139125 -0.233180 2 6 0 0.293401 -0.683676 -1.156680 3 6 0 0.293283 0.683651 -1.156699 4 6 0 1.371229 1.139300 -0.233251 5 8 0 2.015350 0.000148 0.291898 6 1 0 -0.189299 -1.370939 -1.853236 7 1 0 -0.189608 1.370819 -1.853214 8 8 0 1.818732 2.220616 0.107016 9 8 0 1.819049 -2.220362 0.107151 10 6 0 -2.362574 -0.716524 -0.647857 11 6 0 -2.362771 0.716196 -0.647800 12 6 0 -1.517280 1.377728 0.187212 13 6 0 -1.033075 0.760939 1.448569 14 6 0 -1.032918 -0.761055 1.448532 15 6 0 -1.516908 -1.377894 0.187115 16 1 0 -2.934555 -1.242134 -1.426398 17 1 0 -2.934903 1.241709 -1.426296 18 1 0 -1.317438 2.454853 0.071573 19 1 0 -0.013858 1.147405 1.720682 20 1 0 -0.013646 -1.147321 1.720723 21 1 0 -1.316814 -2.454969 0.071435 22 1 0 -1.730016 1.122487 2.258386 23 1 0 -1.729858 -1.122787 2.258268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490761 0.000000 3 C 2.310355 1.367327 0.000000 4 C 2.278425 2.310340 1.490751 0.000000 5 O 1.410078 2.351829 2.351834 1.410086 0.000000 6 H 2.261438 1.091110 2.222475 3.370594 3.367783 7 H 3.370620 2.222477 1.091108 2.261436 3.367801 8 O 3.406420 3.515461 2.507235 1.218723 2.236810 9 O 1.218724 2.507245 3.515476 3.406427 2.236813 10 C 3.780623 2.704474 3.045158 4.190139 4.534642 11 C 4.190246 3.045300 2.704564 3.780691 4.534722 12 C 3.854316 3.055159 2.359233 2.928672 3.793173 13 C 3.495715 3.260947 2.924487 2.958437 3.348072 14 C 2.958350 2.924421 3.260861 3.495663 3.348009 15 C 2.928478 2.359013 3.054930 3.854128 3.792997 16 H 4.469411 3.286993 3.768332 5.063062 5.384920 17 H 5.063215 3.768520 3.287141 4.469520 5.385041 18 H 4.498823 3.735474 2.690768 3.008741 4.145069 19 H 3.311305 3.424395 2.930653 2.395075 2.734101 20 H 2.395028 2.930647 3.424357 3.311273 2.734054 21 H 3.008443 2.690454 3.735193 4.498575 4.144818 22 H 4.576196 4.361091 3.993635 3.978223 4.376584 23 H 3.978114 3.993529 4.361000 4.576182 4.376549 6 7 8 9 10 6 H 0.000000 7 H 2.741758 0.000000 8 O 4.557855 2.932249 0.000000 9 O 2.932251 4.557885 4.440978 0.000000 10 C 2.569887 3.245253 5.165263 4.507497 0.000000 11 C 3.245488 2.569863 4.507549 5.165360 1.432720 12 C 3.671803 2.434358 3.441782 4.907520 2.407853 13 C 4.019799 3.461959 3.473215 4.338452 2.888852 14 C 3.461983 4.019650 4.338425 3.473124 2.482905 15 C 2.434261 3.671524 4.907359 3.441621 1.360051 16 H 2.781225 3.813716 6.077477 5.089740 1.099797 17 H 3.813994 2.781290 5.089828 6.077619 2.183622 18 H 4.428801 2.480309 3.145104 5.629960 3.415776 19 H 4.375584 3.585183 2.667224 4.159915 3.821084 20 H 3.585254 4.375502 4.159887 2.667171 3.363513 21 H 2.480075 4.428490 5.629743 3.144829 2.152483 22 H 5.049398 4.397702 4.292772 5.329007 3.496904 23 H 4.397656 5.049230 5.329045 4.292636 3.001824 11 12 13 14 15 11 C 0.000000 12 C 1.360046 0.000000 13 C 2.482913 1.485229 0.000000 14 C 2.888838 2.529807 1.521993 0.000000 15 C 2.407857 2.755621 2.529815 1.485231 0.000000 16 H 2.183623 3.387637 3.986648 3.480357 2.152110 17 H 1.099798 2.152107 3.480365 3.986634 3.387642 18 H 2.152475 1.101594 2.201438 3.509848 3.839672 19 H 3.363487 2.159828 1.123479 2.180543 3.314834 20 H 3.821123 3.314882 2.180541 1.123478 2.159841 21 H 3.415788 3.839681 3.509853 2.201440 1.101594 22 H 3.001894 2.097657 1.127939 2.165534 3.253841 23 H 3.496808 3.253772 2.165535 1.127940 2.097643 16 17 18 19 20 16 H 0.000000 17 H 2.483843 0.000000 18 H 4.304265 2.516252 0.000000 19 H 4.913704 4.294749 2.475541 0.000000 20 H 4.294772 4.913749 4.170759 2.294727 0.000000 21 H 2.516259 4.304281 4.909822 4.170709 2.475548 22 H 4.540923 3.878511 2.593756 1.798595 2.896038 23 H 3.878441 4.540813 4.213221 2.896106 1.798594 21 22 23 21 H 0.000000 22 H 4.213274 0.000000 23 H 2.593753 2.245273 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2040646 0.8661481 0.6685218 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9689226988 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.613566389791E-01 A.U. after 13 cycles Convg = 0.3647D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.97D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.17D-03 Max=8.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.36D-03 Max=2.16D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.29D-04 Max=3.23D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.43D-05 Max=5.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.29D-06 Max=7.76D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.32D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 25 RMS=1.93D-07 Max=2.35D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.28D-08 Max=4.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.45D-09 Max=4.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 93.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003448911 0.000249235 -0.001864961 2 6 0.011466775 0.001317675 -0.011688028 3 6 0.011462084 -0.001314347 -0.011682094 4 6 0.003447106 -0.000247589 -0.001859035 5 8 0.000536789 0.000000925 0.003364709 6 1 -0.000332179 -0.000105741 0.000508160 7 1 -0.000331952 0.000105930 0.000508289 8 8 -0.000610869 0.000556416 0.000713435 9 8 -0.000612535 -0.000554031 0.000712612 10 6 0.000546928 -0.001490688 0.000482739 11 6 0.000550139 0.001489265 0.000480693 12 6 -0.013590516 0.003966349 0.008546495 13 6 -0.001287041 0.000070544 0.001196362 14 6 -0.001289487 -0.000071264 0.001199669 15 6 -0.013601147 -0.003972832 0.008553952 16 1 0.000604528 0.000171654 -0.000514450 17 1 0.000604769 -0.000171496 -0.000514542 18 1 -0.001204365 0.000361363 0.000862363 19 1 0.000084290 -0.000026610 -0.000665847 20 1 0.000084219 0.000026490 -0.000666152 21 1 -0.001204666 -0.000361781 0.000862626 22 1 0.000613968 -0.000117862 0.000731042 23 1 0.000614251 0.000118393 0.000731966 ------------------------------------------------------------------- Cartesian Forces: Max 0.013601147 RMS 0.004087538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 1.32624 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.375668 -1.138847 -0.235667 2 6 0 0.306553 -0.682003 -1.169844 3 6 0 0.306431 0.681982 -1.169857 4 6 0 1.375494 1.139023 -0.235732 5 8 0 2.015755 0.000148 0.294889 6 1 0 -0.193811 -1.373782 -1.848850 7 1 0 -0.194116 1.373663 -1.848826 8 8 0 1.818217 2.221101 0.107694 9 8 0 1.818533 -2.220846 0.107828 10 6 0 -2.361948 -0.718197 -0.647327 11 6 0 -2.362142 0.717867 -0.647272 12 6 0 -1.532810 1.382041 0.196900 13 6 0 -1.034742 0.760991 1.450136 14 6 0 -1.034587 -0.761108 1.450103 15 6 0 -1.532449 -1.382213 0.196811 16 1 0 -2.926996 -1.240183 -1.433405 17 1 0 -2.927340 1.239759 -1.433305 18 1 0 -1.335289 2.459860 0.084118 19 1 0 -0.012401 1.146957 1.711448 20 1 0 -0.012190 -1.146874 1.711485 21 1 0 -1.334670 -2.459981 0.083984 22 1 0 -1.721724 1.121265 2.269109 23 1 0 -1.721563 -1.121558 2.269004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491441 0.000000 3 C 2.308982 1.363986 0.000000 4 C 2.277870 2.308969 1.491433 0.000000 5 O 1.410146 2.352051 2.352056 1.410152 0.000000 6 H 2.262922 1.090858 2.222035 3.373286 3.371273 7 H 3.373308 2.222037 1.090856 2.262919 3.371288 8 O 3.406317 3.513580 2.507294 1.218540 2.237565 9 O 1.218541 2.507303 3.513594 3.406323 2.237566 10 C 3.783673 2.719418 3.058397 4.193704 4.535204 11 C 4.193808 3.058538 2.719498 3.783736 4.535280 12 C 3.873142 3.084076 2.396021 2.950332 3.809401 13 C 3.501627 3.278049 2.944377 2.965518 3.349479 14 C 2.965440 2.944323 3.277962 3.501575 3.349420 15 C 2.950153 2.395823 3.083856 3.872965 3.809238 16 H 4.467411 3.291940 3.770839 5.060283 5.381097 17 H 5.060433 3.771028 3.292081 4.467517 5.381215 18 H 4.516883 3.760235 2.725536 3.032368 4.162223 19 H 3.308004 3.427633 2.935946 2.391197 2.726761 20 H 2.391154 2.935943 3.427590 3.307967 2.726714 21 H 3.032079 2.725235 3.759956 4.516640 4.161978 22 H 4.579939 4.380877 4.016574 3.983377 4.373007 23 H 3.983279 4.016484 4.380786 4.579922 4.372974 6 7 8 9 10 6 H 0.000000 7 H 2.747445 0.000000 8 O 4.560648 2.931826 0.000000 9 O 2.931831 4.560674 4.441947 0.000000 10 C 2.564034 3.243297 5.165590 4.506067 0.000000 11 C 3.243524 2.564008 4.506117 5.165681 1.436064 12 C 3.684097 2.444824 3.455628 4.921405 2.410641 13 C 4.018424 3.459071 3.474687 4.339853 2.889434 14 C 3.459099 4.018279 4.339830 3.474598 2.482527 15 C 2.444739 3.683832 4.921258 3.455474 1.357039 16 H 2.767805 3.804392 6.072275 5.084993 1.099849 17 H 3.804663 2.767870 5.085079 6.072413 2.184267 18 H 4.442538 2.493666 3.162620 5.644126 3.418931 19 H 4.366092 3.572109 2.660259 4.155239 3.816148 20 H 3.572179 4.366007 4.155214 2.660203 3.356951 21 H 2.493438 4.442234 5.643917 3.162348 2.150332 22 H 5.051471 4.399395 4.290983 5.326749 3.507008 23 H 4.399360 5.051311 5.326789 4.290850 3.012935 11 12 13 14 15 11 C 0.000000 12 C 1.357036 0.000000 13 C 2.482534 1.484714 0.000000 14 C 2.889421 2.532159 1.522099 0.000000 15 C 2.410644 2.764254 2.532166 1.484716 0.000000 16 H 2.184267 3.387877 3.987497 3.482147 2.150009 17 H 1.099849 2.150006 3.482152 3.987483 3.387881 18 H 2.150325 1.101557 2.200566 3.511548 3.848779 19 H 3.356927 2.158880 1.123580 2.180338 3.316832 20 H 3.816185 3.316875 2.180336 1.123580 2.158891 21 H 3.418940 3.848784 3.511551 2.200568 1.101558 22 H 3.012996 2.097079 1.128032 2.164776 3.255403 23 H 3.506920 3.255342 2.164777 1.128033 2.097067 16 17 18 19 20 16 H 0.000000 17 H 2.479942 0.000000 18 H 4.304268 2.515123 0.000000 19 H 4.907484 4.288933 2.474258 0.000000 20 H 4.288955 4.907527 4.172223 2.293831 0.000000 21 H 2.515131 4.304282 4.919841 4.172174 2.474260 22 H 4.553870 3.895564 2.591400 1.798173 2.894461 23 H 3.895507 4.553768 4.213014 2.894523 1.798172 21 22 23 21 H 0.000000 22 H 4.213064 0.000000 23 H 2.591404 2.242823 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001118 0.8623638 0.6667907 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5332870604 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.639798683139E-01 A.U. after 13 cycles Convg = 0.2504D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.92D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.90D-03 Max=8.05D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.84D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.74D-04 Max=2.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=4.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.43D-06 Max=7.66D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.18D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.76D-07 Max=2.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.96D-08 Max=3.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.78D-09 Max=4.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003751763 0.000239158 -0.002327146 2 6 0.010597691 0.000887406 -0.010711145 3 6 0.010594910 -0.000884777 -0.010707123 4 6 0.003750224 -0.000237584 -0.002322159 5 8 0.000367883 0.000000778 0.003340157 6 1 -0.000140555 -0.000076302 0.000305077 7 1 -0.000140322 0.000076448 0.000305130 8 8 -0.000557997 0.000521619 0.000796071 9 8 -0.000559340 -0.000519425 0.000794937 10 6 0.000357954 -0.001050472 0.000266521 11 6 0.000360908 0.001049332 0.000264454 12 6 -0.012476076 0.003383825 0.007951439 13 6 -0.001561700 0.000071745 0.001478740 14 6 -0.001563904 -0.000072515 0.001481651 15 6 -0.012484221 -0.003389226 0.007957321 16 1 0.000504672 0.000135448 -0.000425763 17 1 0.000504932 -0.000135343 -0.000425917 18 1 -0.001332318 0.000361686 0.000925824 19 1 0.000062412 -0.000047160 -0.000665531 20 1 0.000062317 0.000047039 -0.000665736 21 1 -0.001332662 -0.000362159 0.000926103 22 1 0.000616619 -0.000085055 0.000728174 23 1 0.000616809 0.000085534 0.000728923 ------------------------------------------------------------------- Cartesian Forces: Max 0.012484221 RMS 0.003788943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 1.59149 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380549 -1.138565 -0.238832 2 6 0 0.319574 -0.680753 -1.182774 3 6 0 0.319450 0.680736 -1.182783 4 6 0 1.380374 1.138743 -0.238890 5 8 0 2.016050 0.000149 0.298007 6 1 0 -0.195810 -1.376013 -1.846503 7 1 0 -0.196112 1.375895 -1.846478 8 8 0 1.817739 2.221582 0.108477 9 8 0 1.818053 -2.221325 0.108611 10 6 0 -2.361511 -0.719466 -0.647029 11 6 0 -2.361701 0.719134 -0.646976 12 6 0 -1.548082 1.385943 0.206567 13 6 0 -1.036858 0.761039 1.452129 14 6 0 -1.036706 -0.761157 1.452099 15 6 0 -1.547730 -1.386122 0.206484 16 1 0 -2.920290 -1.238560 -1.439551 17 1 0 -2.920630 1.238137 -1.439453 18 1 0 -1.355945 2.465194 0.098300 19 1 0 -0.011144 1.146244 1.701700 20 1 0 -0.010934 -1.146164 1.701735 21 1 0 -1.355331 -2.465323 0.098171 22 1 0 -1.713019 1.120457 2.280452 23 1 0 -1.712857 -1.120743 2.280358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492074 0.000000 3 C 2.307992 1.361489 0.000000 4 C 2.277308 2.307981 1.492067 0.000000 5 O 1.410222 2.352524 2.352528 1.410227 0.000000 6 H 2.264045 1.090663 2.221764 3.375319 3.374177 7 H 3.375336 2.221765 1.090661 2.264042 3.374189 8 O 3.406222 3.512176 2.507276 1.218398 2.238306 9 O 1.218399 2.507284 3.512188 3.406226 2.238307 10 C 3.787516 2.734362 3.071668 4.197763 4.535854 11 C 4.197864 3.071808 2.734435 3.787576 4.535927 12 C 3.892094 3.112819 2.432136 2.972439 3.825156 13 C 3.508803 3.295661 2.964588 2.974091 3.351298 14 C 2.974022 2.964543 3.295575 3.508752 3.351244 15 C 2.972274 2.431956 3.112607 3.891927 3.825004 16 H 4.466424 3.297545 3.774326 5.058543 5.377821 17 H 5.058690 3.774513 3.297680 4.466527 5.377935 18 H 4.537526 3.787546 2.762683 3.059512 4.181708 19 H 3.304970 3.430376 2.940447 2.387942 2.719081 20 H 2.387903 2.940448 3.430329 3.304930 2.719035 21 H 3.059232 2.762393 3.787270 4.537288 4.181471 22 H 4.584772 4.401105 4.039590 3.989549 4.369341 23 H 3.989461 4.039511 4.401016 4.584754 4.369310 6 7 8 9 10 6 H 0.000000 7 H 2.751908 0.000000 8 O 4.562787 2.931319 0.000000 9 O 2.931326 4.562809 4.442907 0.000000 10 C 2.561260 3.243173 5.165915 4.505033 0.000000 11 C 3.243392 2.561233 4.505083 5.166000 1.438600 12 C 3.697585 2.458235 3.469389 4.934860 2.413097 13 C 4.019369 3.459149 3.476681 4.341665 2.890166 14 C 3.459181 4.019229 4.341648 3.476594 2.482575 15 C 2.458159 3.697332 4.934726 3.469242 1.354678 16 H 2.758132 3.797645 6.067774 5.080800 1.099902 17 H 3.797909 2.758196 5.080885 6.067907 2.184665 18 H 4.459041 2.512757 3.183036 5.660198 3.421803 19 H 4.357251 3.560410 2.653209 4.150231 3.810725 20 H 3.560478 4.357165 4.150208 2.653151 3.350220 21 H 2.512537 4.458744 5.659996 3.182768 2.148426 22 H 5.056288 4.404295 4.289080 5.324742 3.517954 23 H 4.404268 5.056135 5.324783 4.288951 3.025123 11 12 13 14 15 11 C 0.000000 12 C 1.354675 0.000000 13 C 2.482581 1.484345 0.000000 14 C 2.890153 2.534342 1.522195 0.000000 15 C 2.413099 2.772065 2.534348 1.484346 0.000000 16 H 2.184665 3.388314 3.988423 3.483882 2.148284 17 H 1.099902 2.148282 3.483886 3.988410 3.388318 18 H 2.148420 1.101554 2.199731 3.513406 3.857606 19 H 3.350197 2.157558 1.123726 2.179967 3.318079 20 H 3.810759 3.318119 2.179965 1.123725 2.157568 21 H 3.421811 3.857609 3.513408 2.199733 1.101555 22 H 3.025175 2.097305 1.128049 2.164264 3.257545 23 H 3.517873 3.257489 2.164265 1.128050 2.097295 16 17 18 19 20 16 H 0.000000 17 H 2.476697 0.000000 18 H 4.304643 2.513681 0.000000 19 H 4.900804 4.282568 2.473663 0.000000 20 H 4.282589 4.900845 4.173963 2.292408 0.000000 21 H 2.513688 4.304655 4.930517 4.173914 2.473662 22 H 4.567371 3.912782 2.587974 1.797776 2.893022 23 H 3.912735 4.567278 4.212803 2.893079 1.797775 21 22 23 21 H 0.000000 22 H 4.212850 0.000000 23 H 2.587984 2.241200 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1961045 0.8583719 0.6649929 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0753977076 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.664046196004E-01 A.U. after 12 cycles Convg = 0.9717D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.88D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.66D-03 Max=7.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.16D-03 Max=1.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.28D-04 Max=2.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.21D-05 Max=3.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.70D-06 Max=7.45D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.07D-06 Max=9.96D-06 LinEq1: Iter= 8 NonCon= 21 RMS=1.63D-07 Max=2.25D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.73D-08 Max=3.46D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.24D-09 Max=3.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003863722 0.000206767 -0.002593011 2 6 0.009641475 0.000604595 -0.009607105 3 6 0.009640083 -0.000602494 -0.009604626 4 6 0.003862529 -0.000205316 -0.002589081 5 8 0.000235269 0.000000643 0.003115510 6 1 0.000007982 -0.000050562 0.000139310 7 1 0.000008218 0.000050675 0.000139288 8 8 -0.000453447 0.000454373 0.000813588 9 8 -0.000454432 -0.000452445 0.000812180 10 6 0.000230982 -0.000731215 0.000111145 11 6 0.000233597 0.000730330 0.000109142 12 6 -0.011281225 0.002767400 0.007248308 13 6 -0.001763744 0.000063261 0.001666783 14 6 -0.001765665 -0.000064027 0.001669258 15 6 -0.011287348 -0.002771859 0.007252874 16 1 0.000405201 0.000100715 -0.000338771 17 1 0.000405476 -0.000100656 -0.000338967 18 1 -0.001381392 0.000331288 0.000941747 19 1 0.000032108 -0.000060787 -0.000633839 20 1 0.000031996 0.000060666 -0.000633950 21 1 -0.001381743 -0.000331771 0.000942018 22 1 0.000585128 -0.000053319 0.000688811 23 1 0.000585229 0.000053739 0.000689391 ------------------------------------------------------------------- Cartesian Forces: Max 0.011287348 RMS 0.003454617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 1.85676 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385935 -1.138300 -0.242543 2 6 0 0.332488 -0.679791 -1.195426 3 6 0 0.332362 0.679776 -1.195433 4 6 0 1.385758 1.138480 -0.242597 5 8 0 2.016270 0.000150 0.301113 6 1 0 -0.195641 -1.377705 -1.845987 7 1 0 -0.195938 1.377588 -1.845962 8 8 0 1.817349 2.222036 0.109326 9 8 0 1.817663 -2.221777 0.109457 10 6 0 -2.361211 -0.720435 -0.646910 11 6 0 -2.361398 0.720102 -0.646860 12 6 0 -1.563134 1.389390 0.216185 13 6 0 -1.039424 0.761072 1.454511 14 6 0 -1.039274 -0.761191 1.454484 15 6 0 -1.562790 -1.389575 0.216107 16 1 0 -2.914450 -1.237268 -1.444846 17 1 0 -2.914786 1.236846 -1.444752 18 1 0 -1.378816 2.470597 0.113780 19 1 0 -0.010237 1.145331 1.691726 20 1 0 -0.010029 -1.145253 1.691760 21 1 0 -1.378208 -2.470732 0.113654 22 1 0 -1.704241 1.120051 2.292097 23 1 0 -1.704078 -1.120332 2.292012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492638 0.000000 3 C 2.307253 1.359568 0.000000 4 C 2.276780 2.307244 1.492632 0.000000 5 O 1.410302 2.353099 2.353102 1.410306 0.000000 6 H 2.264891 1.090519 2.221539 3.376813 3.376547 7 H 3.376828 2.221540 1.090518 2.264888 3.376556 8 O 3.406140 3.511096 2.507219 1.218283 2.239003 9 O 1.218284 2.507227 3.511107 3.406143 2.239003 10 C 3.791995 2.749279 3.084932 4.202239 4.536555 11 C 4.202337 3.085069 2.749346 3.792051 4.536625 12 C 3.911094 3.141264 2.467615 2.994896 3.840487 13 C 3.517097 3.313668 2.985064 2.983978 3.353595 14 C 2.983916 2.985026 3.313583 3.517047 3.353544 15 C 2.994742 2.467448 3.141060 3.910934 3.840343 16 H 4.466390 3.303876 3.778763 5.057803 5.375089 17 H 5.057946 3.778948 3.304006 4.466490 5.375200 18 H 4.560148 3.816743 2.801643 3.089403 4.202953 19 H 3.302373 3.432810 2.944453 2.385468 2.711454 20 H 2.385434 2.944456 3.432761 3.302332 2.711409 21 H 3.089132 2.801364 3.816473 4.559917 4.202723 22 H 4.590614 4.421596 4.062568 3.996637 4.365822 23 H 3.996558 4.062499 4.421510 4.590595 4.365793 6 7 8 9 10 6 H 0.000000 7 H 2.755292 0.000000 8 O 4.564374 2.930797 0.000000 9 O 2.930804 4.564393 4.443814 0.000000 10 C 2.561149 3.244662 5.166275 4.504343 0.000000 11 C 3.244873 2.561123 4.504392 5.166355 1.440537 12 C 3.712061 2.474230 3.483157 4.947899 2.415206 13 C 4.022390 3.461890 3.479237 4.343904 2.891012 14 C 3.461923 4.022255 4.343891 3.479152 2.482948 15 C 2.474160 3.711819 4.947775 3.483015 1.352783 16 H 2.751828 3.793240 6.064005 5.077205 1.099951 17 H 3.793496 2.751892 5.077288 6.064133 2.184936 18 H 4.477724 2.536623 3.205818 5.677664 3.424388 19 H 4.349195 3.550164 2.646385 4.145143 3.804915 20 H 3.550231 4.349111 4.145123 2.646326 3.343337 21 H 2.536408 4.477435 5.677471 3.205555 2.146694 22 H 5.063437 4.411897 4.287243 5.323114 3.529413 23 H 4.411877 5.063291 5.323156 4.287119 3.037927 11 12 13 14 15 11 C 0.000000 12 C 1.352781 0.000000 13 C 2.482952 1.484084 0.000000 14 C 2.891001 2.536299 1.522263 0.000000 15 C 2.415207 2.778964 2.536304 1.484086 0.000000 16 H 2.184936 3.388865 3.989405 3.485548 2.146846 17 H 1.099951 2.146844 3.485551 3.989393 3.388869 18 H 2.146688 1.101576 2.198914 3.515285 3.865908 19 H 3.343316 2.155986 1.123900 2.179456 3.318677 20 H 3.804948 3.318716 2.179453 1.123900 2.155994 21 H 3.424394 3.865909 3.515285 2.198916 1.101576 22 H 3.037973 2.098062 1.128006 2.163989 3.260056 23 H 3.529339 3.260004 2.163990 1.128007 2.098054 16 17 18 19 20 16 H 0.000000 17 H 2.474114 0.000000 18 H 4.305316 2.512044 0.000000 19 H 4.893804 4.275777 2.473712 0.000000 20 H 4.275796 4.893845 4.175880 2.290585 0.000000 21 H 2.512051 4.305327 4.941329 4.175832 2.473707 22 H 4.581081 3.929770 2.583591 1.797424 2.891775 23 H 3.929730 4.580993 4.212512 2.891828 1.797422 21 22 23 21 H 0.000000 22 H 4.212557 0.000000 23 H 2.583605 2.240383 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1921053 0.8541985 0.6631371 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6014074478 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.686192063200E-01 A.U. after 12 cycles Convg = 0.8350D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.57D-01 Max=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.85D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.43D-03 Max=7.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.14D-03 Max=1.39D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.90D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.70D-05 Max=3.42D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=7.13D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.78D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.57D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.57D-08 Max=3.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.79D-09 Max=3.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003818660 0.000164475 -0.002674985 2 6 0.008721052 0.000422870 -0.008534494 3 6 0.008720592 -0.000421146 -0.008533170 4 6 0.003817817 -0.000163152 -0.002672082 5 8 0.000165651 0.000000517 0.002755565 6 1 0.000112911 -0.000030091 0.000015854 7 1 0.000113147 0.000030176 0.000015764 8 8 -0.000308835 0.000373159 0.000776305 9 8 -0.000309475 -0.000371533 0.000774697 10 6 0.000143651 -0.000512089 0.000013470 11 6 0.000145933 0.000511419 0.000011585 12 6 -0.010141235 0.002207250 0.006546605 13 6 -0.001906429 0.000050751 0.001771090 14 6 -0.001908061 -0.000051470 0.001773139 15 6 -0.010145781 -0.002210938 0.006550115 16 1 0.000318544 0.000071411 -0.000264100 17 1 0.000318823 -0.000071388 -0.000264320 18 1 -0.001367125 0.000283017 0.000921001 19 1 -0.000001907 -0.000066889 -0.000581897 20 1 -0.000002024 0.000066768 -0.000581930 21 1 -0.001367462 -0.000283478 0.000921252 22 1 0.000530763 -0.000028743 0.000630049 23 1 0.000530789 0.000029102 0.000630486 ------------------------------------------------------------------- Cartesian Forces: Max 0.010145781 RMS 0.003126250 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 2.12205 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391703 -1.138066 -0.246648 2 6 0 0.345336 -0.679028 -1.207807 3 6 0 0.345210 0.679015 -1.207812 4 6 0 1.391525 1.138248 -0.246698 5 8 0 2.016476 0.000150 0.304074 6 1 0 -0.193638 -1.378937 -1.847063 7 1 0 -0.193930 1.378821 -1.847040 8 8 0 1.817105 2.222447 0.110195 9 8 0 1.817418 -2.222186 0.110324 10 6 0 -2.361023 -0.721185 -0.646916 11 6 0 -2.361207 0.720852 -0.646869 12 6 0 -1.578015 1.392390 0.225751 13 6 0 -1.042444 0.761087 1.457243 14 6 0 -1.042296 -0.761207 1.457219 15 6 0 -1.577677 -1.392580 0.225679 16 1 0 -2.909400 -1.236277 -1.449381 17 1 0 -2.909731 1.235855 -1.449291 18 1 0 -1.403295 2.475854 0.130203 19 1 0 -0.009819 1.144295 1.681788 20 1 0 -0.009613 -1.144218 1.681822 21 1 0 -1.402692 -2.475997 0.130082 22 1 0 -1.695697 1.119975 2.303803 23 1 0 -1.695535 -1.120250 2.303726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493126 0.000000 3 C 2.306678 1.358043 0.000000 4 C 2.276313 2.306671 1.493121 0.000000 5 O 1.410380 2.353672 2.353675 1.410383 0.000000 6 H 2.265535 1.090419 2.221298 3.377888 3.378442 7 H 3.377899 2.221298 1.090418 2.265533 3.378449 8 O 3.406075 3.510240 2.507150 1.218187 2.239630 9 O 1.218188 2.507157 3.510249 3.406078 2.239630 10 C 3.796967 2.764192 3.098204 4.207052 4.537313 11 C 4.207147 3.098337 2.764254 3.797020 4.537379 12 C 3.930088 3.169407 2.502559 3.017610 3.855494 13 C 3.526343 3.332019 3.005800 2.994974 3.356458 14 C 2.994919 3.005767 3.331937 3.526294 3.356411 15 C 3.017464 2.502402 3.169211 3.929935 3.855357 16 H 4.467180 3.310920 3.784070 5.057941 5.372858 17 H 5.058080 3.784250 3.311045 4.467276 5.372966 18 H 4.584151 3.847240 2.841863 3.121260 4.225419 19 H 3.300349 3.435171 2.948274 2.383876 2.704262 20 H 2.383846 2.948279 3.435123 3.300308 2.704220 21 H 3.120998 2.841592 3.846976 4.583926 4.225196 22 H 4.597346 4.442255 4.085485 4.004540 4.362700 23 H 4.004468 4.085424 4.442172 4.597327 4.362674 6 7 8 9 10 6 H 0.000000 7 H 2.757757 0.000000 8 O 4.565513 2.930313 0.000000 9 O 2.930321 4.565528 4.444634 0.000000 10 C 2.563308 3.247555 5.166715 4.503975 0.000000 11 C 3.247758 2.563283 4.504023 5.166791 1.442037 12 C 3.727373 2.492456 3.497026 4.960590 2.416992 13 C 4.027234 3.466966 3.482402 4.346599 2.891932 14 C 3.467000 4.027104 4.346590 3.482320 2.483551 15 C 2.492390 3.727141 4.960474 3.496888 1.351230 16 H 2.748430 3.790863 6.060932 5.074200 1.099994 17 H 3.791111 2.748493 5.074281 6.061055 2.185153 18 H 4.498028 2.564280 3.230416 5.696048 3.426692 19 H 4.342036 3.541402 2.640070 4.140228 3.798821 20 H 3.541467 4.341954 4.140211 2.640012 3.336332 21 H 2.564070 4.497748 5.695864 3.230158 2.145108 22 H 5.072517 4.421742 4.285690 5.321971 3.541084 23 H 4.421726 5.072379 5.322015 4.285570 3.050969 11 12 13 14 15 11 C 0.000000 12 C 1.351229 0.000000 13 C 2.483554 1.483897 0.000000 14 C 2.891922 2.538009 1.522295 0.000000 15 C 2.416993 2.784970 2.538013 1.483898 0.000000 16 H 2.185153 3.389475 3.990420 3.487132 2.145633 17 H 1.099994 2.145631 3.487134 3.990409 3.389478 18 H 2.145103 1.101613 2.198106 3.517080 3.873539 19 H 3.336311 2.154259 1.124091 2.178848 3.318760 20 H 3.798854 3.318797 2.178845 1.124091 2.154266 21 H 3.426696 3.873539 3.517080 2.198108 1.101613 22 H 3.051011 2.099133 1.127921 2.163906 3.262739 23 H 3.541014 3.262690 2.163907 1.127921 2.099127 16 17 18 19 20 16 H 0.000000 17 H 2.472132 0.000000 18 H 4.306199 2.510328 0.000000 19 H 4.886605 4.268668 2.474316 0.000000 20 H 4.268686 4.886645 4.177893 2.288513 0.000000 21 H 2.510335 4.306208 4.951851 4.177846 2.474308 22 H 4.594713 3.946266 2.578457 1.797131 2.890729 23 H 3.946231 4.594631 4.212074 2.890780 1.797129 21 22 23 21 H 0.000000 22 H 4.212117 0.000000 23 H 2.578475 2.240225 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1881535 0.8498596 0.6612245 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1151612167 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.706298436355E-01 A.U. after 12 cycles Convg = 0.6889D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.82D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.23D-03 Max=7.10D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.12D-03 Max=1.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.76D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.24D-05 Max=3.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.58D-06 Max=6.75D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.21D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.56D-07 Max=2.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.42D-08 Max=2.48D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=3.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003661111 0.000121775 -0.002615792 2 6 0.007885068 0.000303995 -0.007563308 3 6 0.007885197 -0.000302540 -0.007562825 4 6 0.003660622 -0.000120600 -0.002613797 5 8 0.000163284 0.000000426 0.002325139 6 1 0.000183803 -0.000014806 -0.000072101 7 1 0.000184038 0.000014875 -0.000072245 8 8 -0.000139820 0.000290622 0.000700033 9 8 -0.000140138 -0.000289290 0.000698306 10 6 0.000077836 -0.000365185 -0.000033803 11 6 0.000079783 0.000364681 -0.000035498 12 6 -0.009109059 0.001739009 0.005893325 13 6 -0.002007769 0.000038902 0.001811925 14 6 -0.002009138 -0.000039552 0.001813594 15 6 -0.009112428 -0.001742078 0.005896025 16 1 0.000249538 0.000049057 -0.000204923 17 1 0.000249811 -0.000049054 -0.000205147 18 1 -0.001309135 0.000228594 0.000875136 19 1 -0.000035783 -0.000066907 -0.000519724 20 1 -0.000035895 0.000066791 -0.000519699 21 1 -0.001309438 -0.000229015 0.000875358 22 1 0.000464272 -0.000012654 0.000564850 23 1 0.000464240 0.000012957 0.000565172 ------------------------------------------------------------------- Cartesian Forces: Max 0.009112428 RMS 0.002822086 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 = 2.38736 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397737 -1.137869 -0.251000 2 6 0 0.358165 -0.678404 -1.219943 3 6 0 0.358040 0.678394 -1.219948 4 6 0 1.397558 1.138053 -0.251047 5 8 0 2.016739 0.000151 0.306780 6 1 0 -0.190057 -1.379787 -1.849536 7 1 0 -0.190345 1.379671 -1.849517 8 8 0 1.817059 2.222803 0.111042 9 8 0 1.817373 -2.222541 0.111170 10 6 0 -2.360940 -0.721776 -0.646989 11 6 0 -2.361120 0.721442 -0.646945 12 6 0 -1.592772 1.394984 0.235272 13 6 0 -1.045932 0.761086 1.460291 14 6 0 -1.045787 -0.761207 1.460269 15 6 0 -1.592439 -1.395179 0.235204 16 1 0 -2.905007 -1.235534 -1.453282 17 1 0 -2.905333 1.235112 -1.453196 18 1 0 -1.428840 2.480814 0.147245 19 1 0 -0.010001 1.143204 1.672097 20 1 0 -0.009796 -1.143130 1.672132 21 1 0 -1.428243 -2.480965 0.147128 22 1 0 -1.687643 1.120133 2.315418 23 1 0 -1.687482 -1.120403 2.315347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493542 0.000000 3 C 2.306218 1.356798 0.000000 4 C 2.275921 2.306212 1.493538 0.000000 5 O 1.410451 2.354186 2.354188 1.410453 0.000000 6 H 2.266039 1.090354 2.221013 3.378640 3.379923 7 H 3.378648 2.221013 1.090354 2.266036 3.379928 8 O 3.406027 3.509544 2.507085 1.218103 2.240172 9 O 1.218103 2.507091 3.509552 3.406029 2.240172 10 C 3.802313 2.779152 3.111528 4.212130 4.538163 11 C 4.212222 3.111657 2.779211 3.802363 4.538227 12 C 3.949043 3.197303 2.537092 3.040493 3.870303 13 C 3.536391 3.350713 3.026823 3.006897 3.359995 14 C 3.006847 3.026793 3.350634 3.536344 3.359951 15 C 3.040354 2.536942 3.197114 3.948897 3.870172 16 H 4.468627 3.318604 3.790124 5.058790 5.371064 17 H 5.058925 3.790299 3.318725 4.468719 5.371167 18 H 4.609013 3.878563 2.882859 3.154390 4.248666 19 H 3.298987 3.437688 2.952190 2.383219 2.697839 20 H 2.383194 2.952196 3.437641 3.298948 2.697799 21 H 3.154136 2.882596 3.878305 4.608794 4.248450 22 H 4.604850 4.463054 4.108378 4.013170 4.360211 23 H 4.013105 4.108322 4.462974 4.604832 4.360188 6 7 8 9 10 6 H 0.000000 7 H 2.759458 0.000000 8 O 4.566294 2.929904 0.000000 9 O 2.929911 4.566306 4.445345 0.000000 10 C 2.567455 3.251712 5.167285 4.503931 0.000000 11 C 3.251907 2.567432 4.503978 5.167357 1.443218 12 C 3.743446 2.512644 3.511078 4.973025 2.418499 13 C 4.033710 3.474119 3.486232 4.349790 2.892880 14 C 3.474151 4.033587 4.349784 3.486152 2.484295 15 C 2.512579 3.743223 4.972916 3.510944 1.349937 16 H 2.747504 3.790210 6.058475 5.071742 1.100030 17 H 3.790449 2.747567 5.071820 6.058593 2.185348 18 H 4.519508 2.594888 3.256339 5.714958 3.428731 19 H 4.335873 3.534148 2.634497 4.135701 3.792522 20 H 3.534211 4.335796 4.135687 2.634440 3.329225 21 H 2.594680 4.519236 5.714782 3.256086 2.143663 22 H 5.083228 4.433502 4.284635 5.321402 3.552720 23 H 4.433487 5.083097 5.321447 4.284520 3.063965 11 12 13 14 15 11 C 0.000000 12 C 1.349936 0.000000 13 C 2.484298 1.483756 0.000000 14 C 2.892871 2.539482 1.522293 0.000000 15 C 2.418500 2.790163 2.539485 1.483757 0.000000 16 H 2.185348 3.390103 3.991436 3.488620 2.144600 17 H 1.100030 2.144598 3.488621 3.991426 3.390106 18 H 2.143659 1.101657 2.197311 3.518730 3.880441 19 H 3.329204 2.152445 1.124291 2.178188 3.318457 20 H 3.792555 3.318493 2.178186 1.124290 2.152452 21 H 3.428735 3.880441 3.518729 2.197312 1.101658 22 H 3.064005 2.100369 1.127808 2.163955 3.265448 23 H 3.552654 3.265402 2.163956 1.127808 2.100364 16 17 18 19 20 16 H 0.000000 17 H 2.470646 0.000000 18 H 4.307203 2.508628 0.000000 19 H 4.879288 4.261320 2.475375 0.000000 20 H 4.261338 4.879328 4.179944 2.286333 0.000000 21 H 2.508634 4.307210 4.961779 4.179897 2.475365 22 H 4.608063 3.962126 2.572821 1.796908 2.889870 23 H 3.962094 4.607985 4.211451 2.889919 1.796907 21 22 23 21 H 0.000000 22 H 4.211494 0.000000 23 H 2.572841 2.240536 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1842705 0.8453627 0.6592505 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6186076532 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.724509188486E-01 A.U. after 12 cycles Convg = 0.4711D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.05D-03 Max=6.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.15D-06 Max=6.33D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.01D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.58D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.25D-08 Max=1.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.97D-09 Max=2.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.27 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 0.003435766 0.000084467 -0.002466327 2 6 0.007144708 0.000223484 -0.006712786 3 6 0.007145194 -0.000222229 -0.006712868 4 6 0.003435564 -0.000083427 -0.002465078 5 8 0.000216659 0.000000358 0.001878472 6 1 0.000231368 -0.000004115 -0.000134393 7 1 0.000231596 0.000004172 -0.000134575 8 8 0.000037256 0.000214041 0.000600825 9 8 0.000037200 -0.000212982 0.000599055 10 6 0.000022268 -0.000267159 -0.000040274 11 6 0.000023911 0.000266785 -0.000041760 12 6 -0.008195347 0.001365479 0.005302466 13 6 -0.002082890 0.000030066 0.001810013 14 6 -0.002084035 -0.000030644 0.001811364 15 6 -0.008197846 -0.001368060 0.005304544 16 1 0.000197738 0.000033344 -0.000160077 17 1 0.000197992 -0.000033351 -0.000160288 18 1 -0.001225406 0.000176154 0.000814364 19 1 -0.000066957 -0.000063131 -0.000454924 20 1 -0.000067059 0.000063021 -0.000454861 21 1 -0.001225672 -0.000176528 0.000814557 22 1 0.000394032 -0.000003463 0.000501156 23 1 0.000393960 0.000003717 0.000501395 ------------------------------------------------------------------- Cartesian Forces: Max 0.008197846 RMS 0.002548523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.65268 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403940 -1.137709 -0.255477 2 6 0 0.371013 -0.677885 -1.231871 3 6 0 0.370888 0.677877 -1.231877 4 6 0 1.403762 1.137895 -0.255523 5 8 0 2.017136 0.000151 0.309152 6 1 0 -0.185066 -1.380324 -1.853278 7 1 0 -0.185348 1.380209 -1.853263 8 8 0 1.817257 2.223098 0.111831 9 8 0 1.817571 -2.222834 0.111955 10 6 0 -2.360964 -0.722249 -0.647072 11 6 0 -2.361142 0.721914 -0.647030 12 6 0 -1.607438 1.397224 0.244750 13 6 0 -1.049914 0.761072 1.463629 14 6 0 -1.049771 -0.761194 1.463610 15 6 0 -1.607109 -1.397423 0.244685 16 1 0 -2.901127 -1.234979 -1.456678 17 1 0 -2.901447 1.234557 -1.456596 18 1 0 -1.455008 2.485386 0.164620 19 1 0 -0.010863 1.142108 1.662807 20 1 0 -0.010660 -1.142036 1.662844 21 1 0 -1.454416 -2.485545 0.164507 22 1 0 -1.680272 1.120442 2.326853 23 1 0 -1.680113 -1.120706 2.326786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493895 0.000000 3 C 2.305842 1.355762 0.000000 4 C 2.275605 2.305837 1.493891 0.000000 5 O 1.410511 2.354613 2.354615 1.410513 0.000000 6 H 2.266444 1.090317 2.220679 3.379145 3.381051 7 H 3.379152 2.220679 1.090316 2.266442 3.381054 8 O 3.405991 3.508968 2.507038 1.218028 2.240620 9 O 1.218028 2.507044 3.508974 3.405992 2.240620 10 C 3.807946 2.794218 3.124958 4.217417 4.539161 11 C 4.217505 3.125083 2.794275 3.807994 4.539222 12 C 3.967936 3.225020 2.571315 3.063470 3.885035 13 C 3.547125 3.369770 3.048172 3.019603 3.364314 14 C 3.019557 3.048144 3.369695 3.547080 3.364273 15 C 3.063336 2.571170 3.224838 3.967794 3.884909 16 H 4.470564 3.326829 3.796793 5.060175 5.369637 17 H 5.060305 3.796963 3.326946 4.470653 5.369737 18 H 4.634316 3.910348 2.924242 3.188231 4.272360 19 H 3.298340 3.440547 2.956423 2.383521 2.692439 20 H 2.383499 2.956431 3.440504 3.298304 2.692402 21 H 3.187985 2.923986 3.910098 4.634105 4.272151 22 H 4.613030 4.484001 4.131305 4.022466 4.358554 23 H 4.022407 4.131253 4.483926 4.613013 4.358534 6 7 8 9 10 6 H 0.000000 7 H 2.760532 0.000000 8 O 4.566793 2.929587 0.000000 9 O 2.929594 4.566802 4.445932 0.000000 10 C 2.573427 3.257073 5.168030 4.504224 0.000000 11 C 3.257260 2.573408 4.504270 5.168098 1.444162 12 C 3.760271 2.534618 3.525376 4.985293 2.419775 13 C 4.041709 3.483185 3.490781 4.353526 2.893813 14 C 3.483215 4.041593 4.353522 3.490703 2.485100 15 C 2.534551 3.760057 4.985189 3.525245 1.348847 16 H 2.748710 3.791034 6.056539 5.069771 1.100059 17 H 3.791264 2.748772 5.069847 6.056652 2.185530 18 H 4.541848 2.627795 3.283185 5.734098 3.430528 19 H 4.330804 3.528439 2.629847 4.131724 3.786071 20 H 3.528500 4.330732 4.131713 2.629793 3.322026 21 H 2.627589 4.541584 5.733929 3.282937 2.142360 22 H 5.095387 4.446982 4.284260 5.321482 3.564138 23 H 4.446966 5.095264 5.321528 4.284152 3.076713 11 12 13 14 15 11 C 0.000000 12 C 1.348846 0.000000 13 C 2.485103 1.483641 0.000000 14 C 2.893805 2.540744 1.522265 0.000000 15 C 2.419775 2.794647 2.540747 1.483642 0.000000 16 H 2.185530 3.390719 3.992418 3.489996 2.143713 17 H 1.100059 2.143711 3.489997 3.992409 3.390721 18 H 2.142356 1.101704 2.196540 3.520209 3.886612 19 H 3.322006 2.150586 1.124494 2.177513 3.317874 20 H 3.786105 3.317911 2.177511 1.124493 2.150592 21 H 3.430530 3.886612 3.520208 2.196541 1.101704 22 H 3.076751 2.101682 1.127676 2.164087 3.268092 23 H 3.564076 3.268047 2.164089 1.127677 2.101678 16 17 18 19 20 16 H 0.000000 17 H 2.469536 0.000000 18 H 4.308246 2.507010 0.000000 19 H 4.871894 4.253786 2.476795 0.000000 20 H 4.253804 4.871935 4.181986 2.284144 0.000000 21 H 2.507016 4.308252 4.970931 4.181939 2.476784 22 H 4.620996 3.977283 2.566918 1.796762 2.889172 23 H 3.977252 4.620921 4.210646 2.889220 1.796760 21 22 23 21 H 0.000000 22 H 4.210688 0.000000 23 H 2.566939 2.241148 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1804667 0.8407114 0.6572084 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1125044142 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.741001900111E-01 A.U. after 12 cycles Convg = 0.4914D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=3.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.88D-03 Max=6.51D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.09D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.21D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=3.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.76D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.11D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.59D-07 Max=2.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=1.76D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003180167 0.000055035 -0.002271522 2 6 0.006495275 0.000166995 -0.005978286 3 6 0.006495954 -0.000165894 -0.005978726 4 6 0.003180193 -0.000054121 -0.002270830 5 8 0.000306752 0.000000306 0.001454762 6 1 0.000263792 0.000002735 -0.000179255 7 1 0.000264015 -0.000002683 -0.000179462 8 8 0.000208256 0.000147099 0.000492120 9 8 0.000208412 -0.000146269 0.000490380 10 6 -0.000029172 -0.000201269 -0.000016858 11 6 -0.000027806 0.000200993 -0.000018120 12 6 -0.007392228 0.001074161 0.004773681 13 6 -0.002140992 0.000024533 0.001782113 14 6 -0.002141947 -0.000025042 0.001783205 15 6 -0.007394103 -0.001076351 0.004775291 16 1 0.000159966 0.000022983 -0.000126594 17 1 0.000160194 -0.000022993 -0.000126784 18 1 -0.001129708 0.000130031 0.000746672 19 1 -0.000094048 -0.000057667 -0.000392354 20 1 -0.000094137 0.000057563 -0.000392268 21 1 -0.001129933 -0.000130357 0.000746835 22 1 0.000325596 0.000001261 0.000442910 23 1 0.000325501 -0.000001048 0.000443089 ------------------------------------------------------------------- Cartesian Forces: Max 0.007394103 RMS 0.002306447 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 = 2.91800 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410242 -1.137585 -0.259991 2 6 0 0.383905 -0.677446 -1.243619 3 6 0 0.383782 0.677440 -1.243626 4 6 0 1.410064 1.137773 -0.260036 5 8 0 2.017728 0.000152 0.311141 6 1 0 -0.178760 -1.380609 -1.858211 7 1 0 -0.179037 1.380495 -1.858200 8 8 0 1.817730 2.223328 0.112530 9 8 0 1.818043 -2.223063 0.112652 10 6 0 -2.361109 -0.722632 -0.647110 11 6 0 -2.361285 0.722297 -0.647071 12 6 0 -1.622030 1.399161 0.254176 13 6 0 -1.054413 0.761050 1.467239 14 6 0 -1.054272 -0.761173 1.467222 15 6 0 -1.621704 -1.399365 0.254114 16 1 0 -2.897632 -1.234557 -1.459673 17 1 0 -2.897947 1.234135 -1.459596 18 1 0 -1.481446 2.489525 0.182095 19 1 0 -0.012459 1.141033 1.654031 20 1 0 -0.012258 -1.140964 1.654070 21 1 0 -1.480858 -2.489691 0.181985 22 1 0 -1.673726 1.120842 2.338061 23 1 0 -1.673570 -1.121102 2.337998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494195 0.000000 3 C 2.305531 1.354886 0.000000 4 C 2.275357 2.305527 1.494192 0.000000 5 O 1.410559 2.354951 2.354952 1.410560 0.000000 6 H 2.266781 1.090300 2.220300 3.379463 3.381885 7 H 3.379468 2.220300 1.090299 2.266779 3.381888 8 O 3.405958 3.508487 2.507017 1.217960 2.240973 9 O 1.217961 2.507021 3.508492 3.405959 2.240972 10 C 3.813809 2.809443 3.138545 4.222875 4.540361 11 C 4.222961 3.138664 2.809498 3.813854 4.540420 12 C 3.986743 3.252609 2.605297 3.086475 3.899784 13 C 3.558463 3.389215 3.069883 3.032992 3.369507 14 C 3.032948 3.069856 3.389144 3.558421 3.369469 15 C 3.086346 2.605156 3.252433 3.986607 3.899662 16 H 4.472853 3.335496 3.803957 5.061948 5.368524 17 H 5.062074 3.804121 3.335610 4.472939 5.368620 18 H 4.659745 3.942321 2.965705 3.222350 4.296260 19 H 3.298433 3.443885 2.961138 2.384792 2.688238 20 H 2.384774 2.961147 3.443847 3.298399 2.688205 21 H 3.222110 2.965455 3.942077 4.659539 4.296057 22 H 4.621821 4.505121 4.154326 4.032388 4.357888 23 H 4.032334 4.154277 4.505051 4.621806 4.357871 6 7 8 9 10 6 H 0.000000 7 H 2.761103 0.000000 8 O 4.567072 2.929372 0.000000 9 O 2.929378 4.567080 4.446391 0.000000 10 C 2.581153 3.263636 5.168987 4.504869 0.000000 11 C 3.263815 2.581137 4.504914 5.169053 1.444928 12 C 3.777874 2.558264 3.539952 4.997464 2.420860 13 C 4.051183 3.494073 3.496098 4.357848 2.894691 14 C 3.494099 4.051075 4.357846 3.496023 2.485902 15 C 2.558194 3.777669 4.997365 3.539824 1.347921 16 H 2.751805 3.793162 6.055033 5.068229 1.100083 17 H 3.793383 2.751868 5.068302 6.055142 2.185695 18 H 4.564841 2.662522 3.310628 5.753254 3.432104 19 H 4.326913 3.524324 2.626248 4.128406 3.779504 20 H 3.524382 4.326848 4.128397 2.626197 3.314744 21 H 2.662316 4.564585 5.753091 3.310385 2.141201 22 H 5.108902 4.462077 4.284709 5.322274 3.575211 23 H 4.462059 5.108786 5.322320 4.284606 3.089071 11 12 13 14 15 11 C 0.000000 12 C 1.347920 0.000000 13 C 2.485904 1.483542 0.000000 14 C 2.894684 2.541825 1.522222 0.000000 15 C 2.420860 2.798527 2.541827 1.483543 0.000000 16 H 2.185695 3.391299 3.993334 3.491243 2.142946 17 H 1.100083 2.142945 3.491245 3.993326 3.391300 18 H 2.141198 1.101749 2.195809 3.521514 3.892085 19 H 3.314723 2.148707 1.124698 2.176846 3.317086 20 H 3.779538 3.317123 2.176843 1.124698 2.148712 21 H 3.432106 3.892084 3.521513 2.195811 1.101749 22 H 3.089108 2.103024 1.127533 2.164270 3.270624 23 H 3.575151 3.270580 2.164271 1.127533 2.103020 16 17 18 19 20 16 H 0.000000 17 H 2.468691 0.000000 18 H 4.309265 2.505520 0.000000 19 H 4.864442 4.246101 2.478497 0.000000 20 H 4.246120 4.864484 4.183977 2.281997 0.000000 21 H 2.505525 4.309270 4.979216 4.183931 2.478484 22 H 4.633425 3.991710 2.560948 1.796695 2.888613 23 H 3.991679 4.633353 4.209685 2.888660 1.796694 21 22 23 21 H 0.000000 22 H 4.209728 0.000000 23 H 2.560970 2.241943 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1767468 0.8359086 0.6550915 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5970626611 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.755962648471E-01 A.U. after 12 cycles Convg = 0.4065D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=3.63D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.73D-03 Max=6.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=1.04D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.69D-04 Max=2.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.55D-06 Max=5.28D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.33D-07 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.57D-07 Max=1.97D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.92D-08 Max=1.63D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=1.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002921525 0.000033607 -0.002064079 2 6 0.005926992 0.000126210 -0.005346731 3 6 0.005927764 -0.000125234 -0.005347372 4 6 0.002921701 -0.000032807 -0.002063772 5 8 0.000413593 0.000000265 0.001078066 6 1 0.000286308 0.000006561 -0.000212102 7 1 0.000286523 -0.000006511 -0.000212321 8 8 0.000362831 0.000091282 0.000383676 9 8 0.000363142 -0.000090634 0.000382027 10 6 -0.000079664 -0.000156298 0.000025840 11 6 -0.000078543 0.000156094 0.000024792 12 6 -0.006685879 0.000848106 0.004301705 13 6 -0.002185662 0.000021467 0.001739838 14 6 -0.002186467 -0.000021921 0.001740727 15 6 -0.006687304 -0.000849978 0.004302963 16 1 0.000132350 0.000016445 -0.000101315 17 1 0.000132548 -0.000016454 -0.000101479 18 1 -0.001031265 0.000091733 0.000677639 19 1 -0.000116526 -0.000051919 -0.000334558 20 1 -0.000116602 0.000051824 -0.000334463 21 1 -0.001031454 -0.000092016 0.000677776 22 1 0.000262098 0.000003554 0.000391503 23 1 0.000261992 -0.000003376 0.000391640 ------------------------------------------------------------------- Cartesian Forces: Max 0.006687304 RMS 0.002094216 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 = 3.18332 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416594 -1.137489 -0.264484 2 6 0 0.396856 -0.677071 -1.255208 3 6 0 0.396735 0.677068 -1.255217 4 6 0 1.416417 1.137679 -0.264528 5 8 0 2.018563 0.000152 0.312733 6 1 0 -0.171200 -1.380697 -1.864284 7 1 0 -0.171471 1.380584 -1.864279 8 8 0 1.818493 2.223494 0.113117 9 8 0 1.818808 -2.223228 0.113237 10 6 0 -2.361396 -0.722947 -0.647055 11 6 0 -2.361569 0.722611 -0.647018 12 6 0 -1.636545 1.400840 0.263536 13 6 0 -1.059448 0.761025 1.471106 14 6 0 -1.059309 -0.761149 1.471091 15 6 0 -1.636222 -1.401048 0.263477 16 1 0 -2.894434 -1.234223 -1.462341 17 1 0 -2.894744 1.233801 -1.462268 18 1 0 -1.507878 2.493214 0.199477 19 1 0 -0.014815 1.139990 1.645847 20 1 0 -0.014616 -1.139922 1.645889 21 1 0 -1.507294 -2.493389 0.199371 22 1 0 -1.668105 1.121297 2.349018 23 1 0 -1.667952 -1.121553 2.348958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494452 0.000000 3 C 2.305272 1.354139 0.000000 4 C 2.275168 2.305270 1.494449 0.000000 5 O 1.410593 2.355208 2.355209 1.410595 0.000000 6 H 2.267068 1.090298 2.219889 3.379639 3.382485 7 H 3.379643 2.219889 1.090298 2.267067 3.382487 8 O 3.405923 3.508083 2.507024 1.217898 2.241232 9 O 1.217899 2.507028 3.508086 3.405924 2.241232 10 C 3.819871 2.824873 3.152330 4.228489 4.541817 11 C 4.228572 3.152445 2.824928 3.819916 4.541874 12 C 4.005444 3.280095 2.639069 3.109451 3.914609 13 C 3.570352 3.409066 3.091982 3.046999 3.375635 14 C 3.046957 3.091956 3.409000 3.570313 3.375599 15 C 3.109324 2.638930 3.279925 4.005312 3.914491 16 H 4.475397 3.344534 3.811525 5.064001 5.367691 17 H 5.064123 3.811684 3.344645 4.475480 5.367784 18 H 4.685062 3.974271 3.007004 3.256421 4.320182 19 H 3.299274 3.447797 2.966453 2.387041 2.685340 20 H 2.387027 2.966464 3.447764 3.299245 2.685310 21 H 3.256186 3.006758 3.974034 4.684863 4.319984 22 H 4.631185 4.526438 4.177488 4.042916 4.358319 23 H 4.042865 4.177440 4.526372 4.631173 4.358305 6 7 8 9 10 6 H 0.000000 7 H 2.761281 0.000000 8 O 4.567186 2.929257 0.000000 9 O 2.929262 4.567191 4.446721 0.000000 10 C 2.590606 3.271429 5.170188 4.505883 0.000000 11 C 3.271598 2.590595 4.505926 5.170251 1.445558 12 C 3.796288 2.583496 3.554810 5.009583 2.421787 13 C 4.062115 3.506729 3.502213 4.362789 2.895487 14 C 3.506750 4.062014 4.362789 3.502141 2.486650 15 C 2.583422 3.796092 5.009488 3.554685 1.347132 16 H 2.756631 3.796485 6.053888 5.067072 1.100102 17 H 3.796697 2.756696 5.067143 6.053993 2.185840 18 H 4.588356 2.698707 3.338405 5.772270 3.433483 19 H 4.324273 3.521848 2.623787 4.125809 3.772847 20 H 3.521903 4.324215 4.125802 2.623741 3.307391 21 H 2.698499 4.588108 5.772112 3.338167 2.140185 22 H 5.123730 4.478728 4.286077 5.323826 3.585853 23 H 4.478708 5.123622 5.323872 4.285980 3.100943 11 12 13 14 15 11 C 0.000000 12 C 1.347131 0.000000 13 C 2.486653 1.483452 0.000000 14 C 2.895480 2.542751 1.522173 0.000000 15 C 2.421787 2.801887 2.542753 1.483453 0.000000 16 H 2.185840 3.391827 3.994158 3.492349 2.142282 17 H 1.100102 2.142281 3.492350 3.994151 3.391828 18 H 2.140182 1.101790 2.195133 3.522654 3.896902 19 H 3.307369 2.146820 1.124904 2.176197 3.316139 20 H 3.772882 3.316176 2.176195 1.124903 2.146825 21 H 3.433484 3.896901 3.522652 2.195135 1.101790 22 H 3.100979 2.104370 1.127381 2.164484 3.273029 23 H 3.585794 3.272986 2.164485 1.127381 2.104366 16 17 18 19 20 16 H 0.000000 17 H 2.468024 0.000000 18 H 4.310217 2.504180 0.000000 19 H 4.856946 4.238298 2.480411 0.000000 20 H 4.238318 4.856989 4.185883 2.279912 0.000000 21 H 2.504184 4.310221 4.986603 4.185836 2.480398 22 H 4.645300 4.005397 2.555064 1.796710 2.888170 23 H 4.005365 4.645229 4.208614 2.888217 1.796709 21 22 23 21 H 0.000000 22 H 4.208657 0.000000 23 H 2.555087 2.242850 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1731132 0.8309591 0.6528949 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0723872650 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.769571271555E-01 A.U. after 12 cycles Convg = 0.3764D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.76D-02 Max=3.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.58D-03 Max=5.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.67D-04 Max=2.09D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.44D-06 Max=4.13D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.29D-07 Max=1.20D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.53D-07 Max=1.79D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.80D-08 Max=1.49D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002676535 0.000019031 -0.001864011 2 6 0.005429533 0.000096133 -0.004803718 3 6 0.005430334 -0.000095262 -0.004804458 4 6 0.002676803 -0.000018332 -0.001863944 5 8 0.000520325 0.000000233 0.000759821 6 1 0.000301979 0.000008175 -0.000236048 7 1 0.000302185 -0.000008125 -0.000236266 8 8 0.000494728 0.000046756 0.000281709 9 8 0.000495143 -0.000046247 0.000280197 10 6 -0.000130923 -0.000124909 0.000078941 11 6 -0.000130018 0.000124761 0.000078089 12 6 -0.006062044 0.000671444 0.003880212 13 6 -0.002216858 0.000019792 0.001690157 14 6 -0.002217540 -0.000020202 0.001690886 15 6 -0.006063152 -0.000673057 0.003881211 16 1 0.000111478 0.000012396 -0.000081643 17 1 0.000111644 -0.000012402 -0.000081779 18 1 -0.000935548 0.000061124 0.000610734 19 1 -0.000134361 -0.000046572 -0.000282498 20 1 -0.000134425 0.000046484 -0.000282403 21 1 -0.000935706 -0.000061369 0.000610849 22 1 0.000204997 0.000004699 0.000346928 23 1 0.000204890 -0.000004551 0.000347036 ------------------------------------------------------------------- Cartesian Forces: Max 0.006063152 RMS 0.001908964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.44864 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422971 -1.137416 -0.268924 2 6 0 0.409873 -0.676750 -1.266655 3 6 0 0.409754 0.676748 -1.266666 4 6 0 1.422794 1.137607 -0.268969 5 8 0 2.019666 0.000153 0.313936 6 1 0 -0.162432 -1.380639 -1.871449 7 1 0 -0.162697 1.380527 -1.871450 8 8 0 1.819552 2.223599 0.113578 9 8 0 1.819867 -2.223333 0.113695 10 6 0 -2.361847 -0.723208 -0.646868 11 6 0 -2.362018 0.722872 -0.646833 12 6 0 -1.650968 1.402293 0.272808 13 6 0 -1.065026 0.760999 1.475218 14 6 0 -1.064888 -0.761124 1.475204 15 6 0 -1.650648 -1.402504 0.272750 16 1 0 -2.891481 -1.233947 -1.464726 17 1 0 -2.891786 1.233525 -1.464657 18 1 0 -1.534088 2.496459 0.216615 19 1 0 -0.017932 1.138977 1.638313 20 1 0 -0.017735 -1.138912 1.638357 21 1 0 -1.533508 -2.496640 0.216511 22 1 0 -1.663470 1.121789 2.359710 23 1 0 -1.663320 -1.122041 2.359653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494673 0.000000 3 C 2.305057 1.353498 0.000000 4 C 2.275023 2.305055 1.494671 0.000000 5 O 1.410615 2.355398 2.355398 1.410616 0.000000 6 H 2.267321 1.090307 2.219460 3.379711 3.382905 7 H 3.379714 2.219459 1.090307 2.267320 3.382906 8 O 3.405879 3.507743 2.507060 1.217841 2.241407 9 O 1.217842 2.507063 3.507746 3.405879 2.241406 10 C 3.826128 2.840550 3.166354 4.234259 4.543573 11 C 4.234339 3.166465 2.840606 3.826172 4.543628 12 C 4.024015 3.307481 2.672633 3.132347 3.929535 13 C 3.582756 3.429332 3.114482 3.061580 3.382719 14 C 3.061539 3.114455 3.429270 3.582720 3.382685 15 C 3.132222 2.672496 3.307317 4.023888 3.929420 16 H 4.478142 3.353899 3.819442 5.066268 5.367122 17 H 5.066386 3.819596 3.354008 4.478222 5.367212 18 H 4.710094 4.006036 3.047948 3.290200 4.343982 19 H 3.300867 3.452350 2.972452 2.390275 2.683785 20 H 2.390264 2.972464 3.452322 3.300842 2.683759 21 H 3.289970 3.047706 4.005805 4.709901 4.343790 22 H 4.641104 4.547969 4.200824 4.054039 4.359903 23 H 4.053992 4.200777 4.547908 4.641095 4.359892 6 7 8 9 10 6 H 0.000000 7 H 2.761165 0.000000 8 O 4.567179 2.929235 0.000000 9 O 2.929238 4.567183 4.446932 0.000000 10 C 2.601776 3.280482 5.171658 4.507278 0.000000 11 C 3.280643 2.601771 4.507320 5.171719 1.446079 12 C 3.815532 2.610224 3.569931 5.021670 2.422582 13 C 4.074490 3.521108 3.509138 4.368362 2.896181 14 C 3.521123 4.074397 4.368362 3.509070 2.487314 15 C 2.610144 3.815344 5.021578 3.569808 1.346457 16 H 2.763086 3.800942 6.053057 5.066269 1.100117 17 H 3.801145 2.763154 5.066337 6.053159 2.185959 18 H 4.612302 2.736061 3.366298 5.791030 3.434682 19 H 4.322935 3.521042 2.622512 4.123965 3.766128 20 H 3.521095 4.322885 4.123961 2.622469 3.299989 21 H 2.735851 4.612063 5.790877 3.366064 2.139306 22 H 5.139841 4.496886 4.288419 5.326167 3.596006 23 H 4.496861 5.139742 5.326214 4.288328 3.112263 11 12 13 14 15 11 C 0.000000 12 C 1.346456 0.000000 13 C 2.487316 1.483366 0.000000 14 C 2.896175 2.543545 1.522123 0.000000 15 C 2.422582 2.804797 2.543546 1.483367 0.000000 16 H 2.185960 3.392294 3.994874 3.493306 2.141705 17 H 1.100117 2.141704 3.493308 3.994868 3.392294 18 H 2.139304 1.101825 2.194521 3.523640 3.901109 19 H 3.299966 2.144935 1.125110 2.175570 3.315064 20 H 3.766164 3.315101 2.175568 1.125109 2.144940 21 H 3.434683 3.901108 3.523639 2.194522 1.101824 22 H 3.112299 2.105707 1.127223 2.164720 3.275305 23 H 3.595948 3.275261 2.164722 1.127223 2.105703 16 17 18 19 20 16 H 0.000000 17 H 2.467473 0.000000 18 H 4.311073 2.503002 0.000000 19 H 4.849422 4.230413 2.482480 0.000000 20 H 4.230434 4.849467 4.187672 2.277889 0.000000 21 H 2.503006 4.311076 4.993098 4.187625 2.482466 22 H 4.656588 4.018337 2.549375 1.796804 2.887830 23 H 4.018305 4.656519 4.207476 2.887877 1.796803 21 22 23 21 H 0.000000 22 H 4.207519 0.000000 23 H 2.549398 2.243830 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1695670 0.8258704 0.6506157 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.5387091924 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.781992483254E-01 A.U. after 12 cycles Convg = 0.3503D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=3.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.45D-03 Max=5.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.02D-03 Max=9.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.04D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.56D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=3.86D-05 LinEq1: Iter= 7 NonCon= 56 RMS=8.46D-07 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.44D-07 Max=1.56D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.71D-08 Max=1.34D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.04D-09 Max=1.88D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002453210 0.000009720 -0.001681199 2 6 0.004993467 0.000073555 -0.004336015 3 6 0.004994260 -0.000072770 -0.004336781 4 6 0.002453519 -0.000009107 -0.001681280 5 8 0.000614893 0.000000204 0.000502382 6 1 0.000312612 0.000008324 -0.000252855 7 1 0.000312807 -0.000008275 -0.000253065 8 8 0.000601292 0.000012823 0.000189658 9 8 0.000601765 -0.000012417 0.000188300 10 6 -0.000183942 -0.000102317 0.000135941 11 6 -0.000183224 0.000102209 0.000135260 12 6 -0.005507903 0.000531521 0.003503142 13 6 -0.002232941 0.000018678 0.001636509 14 6 -0.002233525 -0.000019056 0.001637115 15 6 -0.005508787 -0.000532919 0.003503946 16 1 0.000094792 0.000009857 -0.000065709 17 1 0.000094926 -0.000009860 -0.000065819 18 1 -0.000845358 0.000037330 0.000547800 19 1 -0.000147816 -0.000041827 -0.000236254 20 1 -0.000147869 0.000041745 -0.000236164 21 1 -0.000845491 -0.000037542 0.000547898 22 1 0.000154707 0.000005373 0.000308551 23 1 0.000154606 -0.000005249 0.000308639 ------------------------------------------------------------------- Cartesian Forces: Max 0.005508787 RMS 0.001747266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.71395 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429359 -1.137360 -0.273296 2 6 0 0.422962 -0.676473 -1.277972 3 6 0 0.422845 0.676473 -1.277984 4 6 0 1.429183 1.137552 -0.273341 5 8 0 2.021042 0.000153 0.314781 6 1 0 -0.152503 -1.380478 -1.879653 7 1 0 -0.152761 1.380367 -1.879660 8 8 0 1.820896 2.223652 0.113902 9 8 0 1.821212 -2.223384 0.114017 10 6 0 -2.362492 -0.723425 -0.646517 11 6 0 -2.362661 0.723089 -0.646484 12 6 0 -1.665274 1.403546 0.281966 13 6 0 -1.071136 0.760976 1.479562 14 6 0 -1.071000 -0.761102 1.479549 15 6 0 -1.664956 -1.403761 0.281911 16 1 0 -2.888756 -1.233709 -1.466846 17 1 0 -2.889058 1.233287 -1.466781 18 1 0 -1.559904 2.499272 0.233384 19 1 0 -0.021792 1.137992 1.631467 20 1 0 -0.021597 -1.137930 1.631515 21 1 0 -1.559328 -2.499460 0.233283 22 1 0 -1.659854 1.122308 2.370131 23 1 0 -1.659707 -1.122556 2.370077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494866 0.000000 3 C 2.304877 1.352946 0.000000 4 C 2.274912 2.304876 1.494864 0.000000 5 O 1.410624 2.355535 2.355535 1.410625 0.000000 6 H 2.267548 1.090322 2.219026 3.379711 3.383191 7 H 3.379712 2.219026 1.090322 2.267547 3.383191 8 O 3.405822 3.507457 2.507121 1.217788 2.241508 9 O 1.217789 2.507124 3.507459 3.405822 2.241507 10 C 3.832593 2.856517 3.180655 4.240200 4.545661 11 C 4.240278 3.180762 2.856573 3.832636 4.545715 12 C 4.042434 3.334758 2.705978 3.155120 3.944555 13 C 3.595645 3.450011 3.137384 3.076698 3.390742 14 C 3.076659 3.137356 3.449954 3.595612 3.390710 15 C 3.154997 2.705842 3.334600 4.042310 3.944443 16 H 4.481068 3.363579 3.827685 5.068722 5.366818 17 H 5.068836 3.827833 3.363687 4.481146 5.366905 18 H 4.734713 4.037488 3.088385 3.323506 4.367539 19 H 3.303209 3.457589 2.979196 2.394498 2.683563 20 H 2.394489 2.979209 3.457567 3.303188 2.683541 21 H 3.323280 3.088146 4.037263 4.734525 4.367351 22 H 4.651563 4.569725 4.224352 4.065750 4.362647 23 H 4.065706 4.224305 4.569669 4.651557 4.362640 6 7 8 9 10 6 H 0.000000 7 H 2.760844 0.000000 8 O 4.567090 2.929291 0.000000 9 O 2.929293 4.567093 4.447036 0.000000 10 C 2.614650 3.290820 5.173416 4.509065 0.000000 11 C 3.290972 2.614651 4.509105 5.173477 1.446514 12 C 3.835604 2.638345 3.585276 5.033728 2.423262 13 C 4.088280 3.537150 3.516859 4.374562 2.896767 14 C 3.537160 4.088195 4.374563 3.516794 2.487877 15 C 2.638259 3.835425 5.033638 3.585155 1.345879 16 H 2.771107 3.806505 6.052515 5.065806 1.100129 17 H 3.806700 2.771178 5.065871 6.052615 2.186053 18 H 4.636611 2.774339 3.394120 5.809447 3.435717 19 H 4.322932 3.521919 2.622434 4.122884 3.759383 20 H 3.521969 4.322889 4.122882 2.622396 3.292572 21 H 2.774127 4.636380 5.809299 3.393891 2.138556 22 H 5.157200 4.516487 4.291754 5.329309 3.605634 23 H 4.516458 5.157109 5.329355 4.291670 3.122988 11 12 13 14 15 11 C 0.000000 12 C 1.345879 0.000000 13 C 2.487879 1.483284 0.000000 14 C 2.896762 2.544222 1.522077 0.000000 15 C 2.423262 2.807307 2.544224 1.483285 0.000000 16 H 2.186053 3.392693 3.995476 3.494116 2.141204 17 H 1.100129 2.141203 3.494117 3.995471 3.392694 18 H 2.138554 1.101853 2.193975 3.524485 3.904748 19 H 3.292548 2.143060 1.125318 2.174965 3.313880 20 H 3.759421 3.313918 2.174963 1.125317 2.143064 21 H 3.435718 3.904747 3.524483 2.193977 1.101853 22 H 3.123024 2.107026 1.127060 2.164975 3.277456 23 H 3.605577 3.277412 2.164976 1.127060 2.107022 16 17 18 19 20 16 H 0.000000 17 H 2.466997 0.000000 18 H 4.311819 2.501985 0.000000 19 H 4.841900 4.222492 2.484654 0.000000 20 H 4.222513 4.841946 4.189319 2.275922 0.000000 21 H 2.501989 4.311822 4.998732 4.189271 2.484639 22 H 4.667271 4.030528 2.543956 1.796974 2.887579 23 H 4.030496 4.667203 4.206311 2.887626 1.796974 21 22 23 21 H 0.000000 22 H 4.206356 0.000000 23 H 2.543979 2.244864 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1661088 0.8206528 0.6482536 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9964608329 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.793371202424E-01 A.U. after 12 cycles Convg = 0.3714D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.34D-03 Max=5.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.97D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.00D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.31D-06 Max=4.01D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.43D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.26D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.61D-08 Max=1.24D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=1.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002253618 0.000004171 -0.001518715 2 6 0.004610452 0.000056359 -0.003932120 3 6 0.004611198 -0.000055646 -0.003932858 4 6 0.002253940 -0.000003635 -0.001518869 5 8 0.000689987 0.000000181 0.000302398 6 1 0.000319329 0.000007626 -0.000263659 7 1 0.000319514 -0.000007577 -0.000263856 8 8 0.000682530 -0.000011750 0.000109023 9 8 0.000683027 0.000012082 0.000107829 10 6 -0.000239252 -0.000085422 0.000192695 11 6 -0.000238694 0.000085343 0.000192157 12 6 -0.005012417 0.000419158 0.003164874 13 6 -0.002232291 0.000017622 0.001580094 14 6 -0.002232796 -0.000017979 0.001580603 15 6 -0.005013144 -0.000420378 0.003165535 16 1 0.000080543 0.000008187 -0.000052275 17 1 0.000080648 -0.000008186 -0.000052360 18 1 -0.000761813 0.000019267 0.000489626 19 1 -0.000157262 -0.000037639 -0.000195483 20 1 -0.000157307 0.000037563 -0.000195401 21 1 -0.000761926 -0.000019451 0.000489708 22 1 0.000111105 0.000005841 0.000275491 23 1 0.000111012 -0.000005738 0.000275565 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013144 RMS 0.001605568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.97927 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435754 -1.137315 -0.277594 2 6 0 0.436128 -0.676233 -1.289171 3 6 0 0.436014 0.676236 -1.289186 4 6 0 1.435579 1.137509 -0.277639 5 8 0 2.022678 0.000153 0.315313 6 1 0 -0.141460 -1.380253 -1.888831 7 1 0 -0.141711 1.380143 -1.888845 8 8 0 1.822511 2.223659 0.114088 9 8 0 1.822828 -2.223390 0.114199 10 6 0 -2.363363 -0.723607 -0.645977 11 6 0 -2.363531 0.723270 -0.645945 12 6 0 -1.679435 1.404618 0.290985 13 6 0 -1.077756 0.760954 1.484121 14 6 0 -1.077620 -0.761081 1.484110 15 6 0 -1.679118 -1.404837 0.290932 16 1 0 -2.886273 -1.233497 -1.468704 17 1 0 -2.886572 1.233076 -1.468642 18 1 0 -1.585189 2.501678 0.249689 19 1 0 -0.026360 1.137033 1.625337 20 1 0 -0.026166 -1.136973 1.625387 21 1 0 -1.584616 -2.501872 0.249591 22 1 0 -1.657264 1.122847 2.380276 23 1 0 -1.657120 -1.123092 2.380224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495037 0.000000 3 C 2.304727 1.352469 0.000000 4 C 2.274825 2.304725 1.495035 0.000000 5 O 1.410622 2.355633 2.355633 1.410623 0.000000 6 H 2.267753 1.090341 2.218602 3.379662 3.383381 7 H 3.379663 2.218601 1.090341 2.267752 3.383381 8 O 3.405751 3.507216 2.507203 1.217739 2.241548 9 O 1.217739 2.507205 3.507218 3.405752 2.241547 10 C 3.839290 2.872820 3.195276 4.246338 4.548106 11 C 4.246413 3.195378 2.872877 3.839333 4.548158 12 C 4.060678 3.361911 2.739088 3.177733 3.959641 13 C 3.608989 3.471095 3.160681 3.092320 3.399650 14 C 3.092281 3.160652 3.471043 3.608958 3.399620 15 C 3.177612 2.738951 3.361758 4.060558 3.959531 16 H 4.484184 3.373593 3.836261 5.071362 5.366788 17 H 5.071474 3.836405 3.373700 4.484262 5.366873 18 H 4.758823 4.068530 3.128200 3.356199 4.390745 19 H 3.306295 3.463552 2.986732 2.399705 2.684626 20 H 2.399698 2.986745 3.463535 3.306278 2.684607 21 H 3.355976 3.127963 4.068310 4.758639 4.390561 22 H 4.662549 4.591712 4.248084 4.078039 4.366519 23 H 4.077998 4.248038 4.591661 4.662546 4.366515 6 7 8 9 10 6 H 0.000000 7 H 2.760396 0.000000 8 O 4.566951 2.929407 0.000000 9 O 2.929409 4.566953 4.447049 0.000000 10 C 2.629206 3.302457 5.175482 4.511254 0.000000 11 C 3.302601 2.629214 4.511292 5.175541 1.446877 12 C 3.856485 2.667743 3.600797 5.045745 2.423840 13 C 4.103441 3.554782 3.525343 4.381368 2.897244 14 C 3.554786 4.103364 4.381369 3.525281 2.488334 15 C 2.667651 3.856314 5.045657 3.600679 1.345385 16 H 2.780655 3.813168 6.052256 5.065679 1.100138 17 H 3.813356 2.780730 5.065742 6.052354 2.186123 18 H 4.661224 2.813325 3.421710 5.827453 3.436602 19 H 4.324275 3.524470 2.623538 4.122557 3.752657 20 H 3.524515 4.324240 4.122557 2.623504 3.285187 21 H 2.813108 4.661000 5.827308 3.421485 2.137923 22 H 5.175755 4.537455 4.296071 5.333240 3.614716 23 H 4.537421 5.175674 5.333286 4.295994 3.133090 11 12 13 14 15 11 C 0.000000 12 C 1.345385 0.000000 13 C 2.488336 1.483204 0.000000 14 C 2.897240 2.544795 1.522036 0.000000 15 C 2.423839 2.809455 2.544797 1.483205 0.000000 16 H 2.186123 3.393025 3.995967 3.494784 2.140770 17 H 1.100138 2.140770 3.494785 3.995962 3.393026 18 H 2.137921 1.101874 2.193497 3.525198 3.907861 19 H 3.285162 2.141204 1.125527 2.174381 3.312605 20 H 3.752696 3.312644 2.174379 1.125526 2.141208 21 H 3.436602 3.907860 3.525196 2.193498 1.101874 22 H 3.133127 2.108322 1.126894 2.165245 3.279485 23 H 3.614659 3.279441 2.165246 1.126894 2.108318 16 17 18 19 20 16 H 0.000000 17 H 2.466573 0.000000 18 H 4.312450 2.501121 0.000000 19 H 4.834419 4.214587 2.486888 0.000000 20 H 4.214609 4.834466 4.190808 2.274006 0.000000 21 H 2.501124 4.312452 5.003550 4.190760 2.486872 22 H 4.677335 4.041969 2.538852 1.797215 2.887407 23 H 4.041937 4.677268 4.205152 2.887455 1.797214 21 22 23 21 H 0.000000 22 H 4.205197 0.000000 23 H 2.538875 2.245938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1627385 0.8153190 0.6458097 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4462618608 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.803831181675E-01 A.U. after 12 cycles Convg = 0.3757D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=3.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.23D-03 Max=5.32D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.80D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=4.16D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.55D-07 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.41D-07 Max=1.44D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.64D-08 Max=1.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.96D-09 Max=1.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002076400 0.000001142 -0.001375864 2 6 0.004273111 0.000043085 -0.003582133 3 6 0.004273802 -0.000042430 -0.003582817 4 6 0.002076712 -0.000000673 -0.001376046 5 8 0.000742232 0.000000161 0.000153563 6 1 0.000322909 0.000006545 -0.000269365 7 1 0.000323081 -0.000006497 -0.000269544 8 8 0.000740175 -0.000028486 0.000040158 9 8 0.000740666 0.000028766 0.000039126 10 6 -0.000297044 -0.000072229 0.000246864 11 6 -0.000296617 0.000072168 0.000246442 12 6 -0.004566271 0.000328057 0.002860372 13 6 -0.002214026 0.000016412 0.001520901 14 6 -0.002214468 -0.000016756 0.001521335 15 6 -0.004566886 -0.000329125 0.002860922 16 1 0.000067594 0.000007005 -0.000040540 17 1 0.000067674 -0.000007002 -0.000040606 18 1 -0.000685067 0.000005906 0.000436362 19 1 -0.000163135 -0.000033890 -0.000159699 20 1 -0.000163173 0.000033819 -0.000159627 21 1 -0.000685165 -0.000006066 0.000436433 22 1 0.000073789 0.000006198 0.000246850 23 1 0.000073706 -0.000006113 0.000246913 ------------------------------------------------------------------- Cartesian Forces: Max 0.004566886 RMS 0.001480505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.24459 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442155 -1.137279 -0.281820 2 6 0 0.449383 -0.676026 -1.300269 3 6 0 0.449271 0.676030 -1.300286 4 6 0 1.441981 1.137474 -0.281865 5 8 0 2.024548 0.000154 0.315583 6 1 0 -0.129355 -1.379996 -1.898913 7 1 0 -0.129600 1.379888 -1.898933 8 8 0 1.824372 2.223630 0.114135 9 8 0 1.824690 -2.223361 0.114244 10 6 0 -2.364497 -0.723759 -0.645224 11 6 0 -2.364663 0.723422 -0.645193 12 6 0 -1.693420 1.405527 0.299842 13 6 0 -1.084847 0.760936 1.488876 14 6 0 -1.084713 -0.761064 1.488867 15 6 0 -1.693106 -1.405748 0.299790 16 1 0 -2.884065 -1.233305 -1.470287 17 1 0 -2.884361 1.232883 -1.470227 18 1 0 -1.609831 2.503702 0.265452 19 1 0 -0.031587 1.136099 1.619938 20 1 0 -0.031395 -1.136040 1.619990 21 1 0 -1.609261 -2.503903 0.265356 22 1 0 -1.655686 1.123401 2.390138 23 1 0 -1.655545 -1.123643 2.390088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495189 0.000000 3 C 2.304600 1.352056 0.000000 4 C 2.274752 2.304599 1.495187 0.000000 5 O 1.410611 2.355704 2.355704 1.410612 0.000000 6 H 2.267939 1.090361 2.218199 3.379585 3.383505 7 H 3.379586 2.218198 1.090361 2.267938 3.383505 8 O 3.405668 3.507012 2.507300 1.217692 2.241539 9 O 1.217692 2.507302 3.507013 3.405668 2.241539 10 C 3.846253 2.889512 3.210265 4.252704 4.550924 11 C 4.252777 3.210364 2.889570 3.846295 4.550976 12 C 4.078728 3.388927 2.771948 3.200153 3.974747 13 C 3.622751 3.492571 3.184360 3.108403 3.409361 14 C 3.108365 3.184331 3.492523 3.622723 3.409333 15 C 3.200033 2.771812 3.388779 4.078612 3.974640 16 H 4.487523 3.383984 3.845203 5.074211 5.367051 17 H 5.074320 3.845344 3.384090 4.487599 5.367134 18 H 4.782350 4.099088 3.167305 3.388170 4.413500 19 H 3.310112 3.470264 2.995095 2.405880 2.686894 20 H 2.405874 2.995108 3.470252 3.310099 2.686878 21 H 3.387950 3.167070 4.098874 4.782171 4.413320 22 H 4.674041 4.613931 4.272027 4.090886 4.371451 23 H 4.090847 4.271981 4.613885 4.674040 4.371450 6 7 8 9 10 6 H 0.000000 7 H 2.759884 0.000000 8 O 4.566785 2.929565 0.000000 9 O 2.929566 4.566786 4.446990 0.000000 10 C 2.645418 3.315400 5.177871 4.513855 0.000000 11 C 3.315537 2.645433 4.513892 5.177930 1.447182 12 C 3.878139 2.698296 3.616441 5.057704 2.424325 13 C 4.119911 3.573913 3.534536 4.388741 2.897621 14 C 3.573910 4.119843 4.388743 3.534477 2.488690 15 C 2.698198 3.877977 5.057618 3.616325 1.344963 16 H 2.791714 3.820941 6.052286 5.065899 1.100144 17 H 3.821122 2.791793 5.065960 6.052383 2.186170 18 H 4.686086 2.852824 3.448926 5.844992 3.437348 19 H 4.326962 3.528667 2.625785 4.122965 3.745998 20 H 3.528709 4.326935 4.122967 2.625755 3.277886 21 H 2.852604 4.685870 5.844850 3.448705 2.137393 22 H 5.195444 4.559699 4.301337 5.337933 3.623236 23 H 4.559660 5.195371 5.337979 4.301265 3.142553 11 12 13 14 15 11 C 0.000000 12 C 1.344963 0.000000 13 C 2.488692 1.483126 0.000000 14 C 2.897617 2.545274 1.522000 0.000000 15 C 2.424325 2.811275 2.545275 1.483126 0.000000 16 H 2.186170 3.393291 3.996352 3.495321 2.140395 17 H 1.100144 2.140395 3.495322 3.996348 3.393291 18 H 2.137392 1.101889 2.193082 3.525790 3.910488 19 H 3.277860 2.139378 1.125736 2.173817 3.311257 20 H 3.746038 3.311297 2.173815 1.125736 2.139382 21 H 3.437348 3.910488 3.525789 2.193084 1.101889 22 H 3.142589 2.109587 1.126726 2.165528 3.281395 23 H 3.623180 3.281351 2.165529 1.126726 2.109583 16 17 18 19 20 16 H 0.000000 17 H 2.466188 0.000000 18 H 4.312967 2.500398 0.000000 19 H 4.827028 4.206757 2.489142 0.000000 20 H 4.206781 4.827076 4.192131 2.272139 0.000000 21 H 2.500400 4.312969 5.007606 4.192083 2.489125 22 H 4.686775 4.052659 2.534093 1.797518 2.887305 23 H 4.052627 4.686709 4.204022 2.887353 1.797517 21 22 23 21 H 0.000000 22 H 4.204068 0.000000 23 H 2.534116 2.247044 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1594556 0.8098827 0.6432868 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8888650694 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.813476047185E-01 A.U. after 12 cycles Convg = 0.3724D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.13D-03 Max=5.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.64D-04 Max=8.63D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=1.97D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=4.30D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.76D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.40D-07 Max=1.41D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.62D-08 Max=1.26D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001918722 -0.000000243 -0.001250341 2 6 0.003974979 0.000032707 -0.003277576 3 6 0.003975604 -0.000032101 -0.003278190 4 6 0.001919014 0.000000659 -0.001250523 5 8 0.000771030 0.000000143 0.000048473 6 1 0.000323928 0.000005397 -0.000270792 7 1 0.000324085 -0.000005349 -0.000270950 8 8 0.000776865 -0.000038949 -0.000017198 9 8 0.000777333 0.000039194 -0.000018077 10 6 -0.000357232 -0.000061455 0.000297291 11 6 -0.000356906 0.000061401 0.000296960 12 6 -0.004161748 0.000253951 0.002585232 13 6 -0.002178236 0.000015018 0.001458506 14 6 -0.002178626 -0.000015351 0.001458878 15 6 -0.004162281 -0.000254890 0.002585698 16 1 0.000055231 0.000006096 -0.000030004 17 1 0.000055289 -0.000006092 -0.000030054 18 1 -0.000614792 -0.000003632 0.000387838 19 1 -0.000165880 -0.000030470 -0.000128406 20 1 -0.000165914 0.000030402 -0.000128343 21 1 -0.000614879 0.000003492 0.000387900 22 1 0.000042244 0.000006442 0.000221812 23 1 0.000042170 -0.000006372 0.000221867 ------------------------------------------------------------------- Cartesian Forces: Max 0.004162281 RMS 0.001369121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.50991 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448566 -1.137246 -0.285975 2 6 0 0.462742 -0.675845 -1.311284 3 6 0 0.462631 0.675852 -1.311303 4 6 0 1.448393 1.137443 -0.286021 5 8 0 2.026614 0.000154 0.315650 6 1 0 -0.116239 -1.379734 -1.909823 7 1 0 -0.116478 1.379628 -1.909850 8 8 0 1.826455 2.223573 0.114048 9 8 0 1.826774 -2.223303 0.114156 10 6 0 -2.365932 -0.723886 -0.644241 11 6 0 -2.366098 0.723549 -0.644211 12 6 0 -1.707203 1.406286 0.308513 13 6 0 -1.092364 0.760920 1.493803 14 6 0 -1.092232 -0.761050 1.493794 15 6 0 -1.706890 -1.406511 0.308462 16 1 0 -2.882185 -1.233128 -1.471574 17 1 0 -2.882479 1.232707 -1.471515 18 1 0 -1.633738 2.505378 0.280612 19 1 0 -0.037414 1.135191 1.615272 20 1 0 -0.037224 -1.135135 1.615327 21 1 0 -1.633171 -2.505585 0.280518 22 1 0 -1.655090 1.123965 2.399713 23 1 0 -1.654951 -1.124204 2.399665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495326 0.000000 3 C 2.304494 1.351697 0.000000 4 C 2.274689 2.304493 1.495325 0.000000 5 O 1.410593 2.355756 2.355756 1.410593 0.000000 6 H 2.268105 1.090379 2.217825 3.379495 3.383584 7 H 3.379495 2.217825 1.090379 2.268104 3.383584 8 O 3.405573 3.506838 2.507406 1.217647 2.241495 9 O 1.217648 2.507407 3.506839 3.405573 2.241495 10 C 3.853520 2.906656 3.225680 4.259336 4.554129 11 C 4.259408 3.225775 2.906715 3.853563 4.554179 12 C 4.096566 3.415798 2.804553 3.222349 3.989818 13 C 3.636891 3.514422 3.208405 3.124898 3.419771 14 C 3.124861 3.208374 3.514378 3.636866 3.419745 15 C 3.222229 2.804416 3.415655 4.096452 3.989713 16 H 4.491130 3.394819 3.854567 5.077308 5.367631 17 H 5.077415 3.854705 3.394926 4.491206 5.367713 18 H 4.805240 4.129109 3.205639 3.419335 4.435713 19 H 3.314641 3.477749 3.004310 2.412995 2.690267 20 H 2.412991 3.004325 3.477743 3.314633 2.690254 21 H 3.419118 3.205406 4.128901 4.805065 4.435537 22 H 4.686008 4.636381 4.296183 4.104261 4.377352 23 H 4.104224 4.296137 4.636339 4.686011 4.377353 6 7 8 9 10 6 H 0.000000 7 H 2.759362 0.000000 8 O 4.566611 2.929744 0.000000 9 O 2.929744 4.566612 4.446877 0.000000 10 C 2.663260 3.329652 5.180601 4.516880 0.000000 11 C 3.329780 2.663282 4.516916 5.180660 1.447436 12 C 3.900524 2.729880 3.632149 5.069585 2.424727 13 C 4.137618 3.594440 3.544373 4.396634 2.897905 14 C 3.594432 4.137558 4.396635 3.544317 2.488953 15 C 2.729776 3.900370 5.069500 3.632036 1.344603 16 H 2.804285 3.829845 6.052626 5.066486 1.100148 17 H 3.830019 2.804369 5.066546 6.052721 2.186198 18 H 4.711147 2.892665 3.475643 5.862021 3.437966 19 H 4.330976 3.534471 2.629117 4.124079 3.739460 20 H 3.534509 4.330957 4.124082 2.629090 3.270727 21 H 2.892441 4.710939 5.861882 3.475425 2.136953 22 H 5.216193 4.583123 4.307500 5.343347 3.631185 23 H 4.583079 5.216128 5.343392 4.307434 3.151366 11 12 13 14 15 11 C 0.000000 12 C 1.344602 0.000000 13 C 2.488955 1.483049 0.000000 14 C 2.897902 2.545668 1.521970 0.000000 15 C 2.424726 2.812797 2.545669 1.483050 0.000000 16 H 2.186199 3.393494 3.996642 3.495740 2.140072 17 H 1.100148 2.140072 3.495741 3.996638 3.393494 18 H 2.136952 1.101898 2.192727 3.526272 3.912672 19 H 3.270700 2.137594 1.125945 2.173275 3.309856 20 H 3.739502 3.309897 2.173273 1.125945 2.137598 21 H 3.437967 3.912672 3.526271 2.192728 1.101898 22 H 3.151402 2.110815 1.126559 2.165820 3.283187 23 H 3.631129 3.283143 2.165822 1.126559 2.110811 16 17 18 19 20 16 H 0.000000 17 H 2.465836 0.000000 18 H 4.313376 2.499800 0.000000 19 H 4.819780 4.199067 2.491382 0.000000 20 H 4.199091 4.819829 4.193287 2.270325 0.000000 21 H 2.499802 4.313377 5.010963 4.193239 2.491364 22 H 4.695584 4.062600 2.529693 1.797873 2.887262 23 H 4.062567 4.695518 4.202940 2.887310 1.797873 21 22 23 21 H 0.000000 22 H 4.202986 0.000000 23 H 2.529717 2.248169 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1562594 0.8043582 0.6406884 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3251008257 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.822391840388E-01 A.U. after 12 cycles Convg = 0.3349D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.03D-03 Max=4.95D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.49D-04 Max=8.38D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=1.80D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.35D-06 Max=4.79D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.01D-06 Max=1.17D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.39D-07 Max=1.37D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.60D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.90D-09 Max=1.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001777476 -0.000000612 -0.001139467 2 6 0.003710445 0.000024508 -0.003011253 3 6 0.003710999 -0.000023942 -0.003011792 4 6 0.001777740 0.000000981 -0.001139636 5 8 0.000777605 0.000000130 -0.000020294 6 1 0.000322834 0.000004377 -0.000268713 7 1 0.000322977 -0.000004330 -0.000268849 8 8 0.000795581 -0.000044625 -0.000063618 9 8 0.000796010 0.000044845 -0.000064358 10 6 -0.000419477 -0.000052290 0.000343474 11 6 -0.000419236 0.000052237 0.000343215 12 6 -0.003792662 0.000193876 0.002335751 13 6 -0.002125863 0.000013485 0.001392533 14 6 -0.002126208 -0.000013810 0.001392856 15 6 -0.003793136 -0.000194708 0.002336153 16 1 0.000043024 0.000005348 -0.000020361 17 1 0.000043067 -0.000005342 -0.000020398 18 1 -0.000550484 -0.000010086 0.000343750 19 1 -0.000165937 -0.000027287 -0.000101148 20 1 -0.000165967 0.000027224 -0.000101093 21 1 -0.000550561 0.000009965 0.000343804 22 1 0.000015917 0.000006559 0.000199697 23 1 0.000015853 -0.000006501 0.000199745 ------------------------------------------------------------------- Cartesian Forces: Max 0.003793136 RMS 0.001268976 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.77524 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454988 -1.137217 -0.290063 2 6 0 0.476223 -0.675688 -1.322237 3 6 0 0.476114 0.675697 -1.322258 4 6 0 1.454816 1.137414 -0.290110 5 8 0 2.028832 0.000154 0.315571 6 1 0 -0.102161 -1.379485 -1.921488 7 1 0 -0.102394 1.379382 -1.921521 8 8 0 1.828732 2.223497 0.113838 9 8 0 1.829052 -2.223227 0.113943 10 6 0 -2.367713 -0.723992 -0.643008 11 6 0 -2.367878 0.723655 -0.642979 12 6 0 -1.720754 1.406912 0.316979 13 6 0 -1.100254 0.760907 1.498873 14 6 0 -1.100123 -0.761038 1.498865 15 6 0 -1.720443 -1.407139 0.316930 16 1 0 -2.880700 -1.232966 -1.472536 17 1 0 -2.880993 1.232545 -1.472479 18 1 0 -1.656831 2.506740 0.295121 19 1 0 -0.043779 1.134312 1.611337 20 1 0 -0.043590 -1.134259 1.611394 21 1 0 -1.656266 -2.506952 0.295030 22 1 0 -1.655431 1.124531 2.408993 23 1 0 -1.655296 -1.124768 2.408946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495451 0.000000 3 C 2.304403 1.351384 0.000000 4 C 2.274631 2.304403 1.495450 0.000000 5 O 1.410568 2.355796 2.355796 1.410569 0.000000 6 H 2.268250 1.090395 2.217488 3.379402 3.383633 7 H 3.379403 2.217487 1.090395 2.268249 3.383633 8 O 3.405469 3.506689 2.507515 1.217605 2.241426 9 O 1.217605 2.507516 3.506689 3.405469 2.241426 10 C 3.861136 2.924322 3.241583 4.266275 4.557727 11 C 4.266345 3.241676 2.924382 3.861179 4.557777 12 C 4.114174 3.442522 2.836900 3.244292 4.004793 13 C 3.651359 3.536629 3.232796 3.141750 3.430762 14 C 3.141714 3.232764 3.536589 3.651337 3.430737 15 C 3.244173 2.836764 3.442383 4.114064 4.004690 16 H 4.495064 3.406183 3.864425 5.080702 5.368559 17 H 5.080808 3.864560 3.406290 4.495140 5.368640 18 H 4.827450 4.158559 3.243160 3.449622 4.457298 19 H 3.319859 3.486023 3.014398 2.421011 2.694632 20 H 2.421009 3.014412 3.486021 3.319855 2.694622 21 H 3.449407 3.242929 4.158355 4.827279 4.457124 22 H 4.698416 4.659057 4.320552 4.118125 4.384112 23 H 4.118090 4.320506 4.659019 4.698421 4.384116 6 7 8 9 10 6 H 0.000000 7 H 2.758867 0.000000 8 O 4.566441 2.929925 0.000000 9 O 2.929926 4.566441 4.446724 0.000000 10 C 2.682706 3.345213 5.183692 4.520345 0.000000 11 C 3.345334 2.682735 4.520380 5.183750 1.447647 12 C 3.923594 2.762377 3.647866 5.081363 2.425053 13 C 4.156481 3.616259 3.554778 4.404988 2.898108 14 C 3.616245 4.156429 4.404990 3.554725 2.489132 15 C 2.762267 3.923448 5.081280 3.647755 1.344295 16 H 2.818387 3.839913 6.053303 5.067475 1.100149 17 H 3.840081 2.818477 5.067533 6.053398 2.186211 18 H 4.736360 2.932697 3.501747 5.878503 3.438469 19 H 4.336293 3.541833 2.633462 4.125864 3.733100 20 H 3.541867 4.336281 4.125868 2.633439 3.263771 21 H 2.932469 4.736159 5.878366 3.501534 2.136590 22 H 5.237921 4.607627 4.314494 5.349426 3.638556 23 H 4.607578 5.237863 5.349472 4.314433 3.159523 11 12 13 14 15 11 C 0.000000 12 C 1.344295 0.000000 13 C 2.489134 1.482975 0.000000 14 C 2.898105 2.545986 1.521945 0.000000 15 C 2.425053 2.814051 2.545987 1.482976 0.000000 16 H 2.186211 3.393640 3.996847 3.496055 2.139795 17 H 1.100149 2.139794 3.496056 3.996844 3.393640 18 H 2.136589 1.101901 2.192425 3.526655 3.914457 19 H 3.263743 2.135865 1.126153 2.172755 3.308424 20 H 3.733143 3.308465 2.172753 1.126152 2.135870 21 H 3.438469 3.914457 3.526654 2.192426 1.101901 22 H 3.159559 2.111996 1.126394 2.166118 3.284860 23 H 3.638501 3.284816 2.166120 1.126394 2.111992 16 17 18 19 20 16 H 0.000000 17 H 2.465512 0.000000 18 H 4.313684 2.499311 0.000000 19 H 4.812734 4.191582 2.493576 0.000000 20 H 4.191607 4.812785 4.194281 2.268571 0.000000 21 H 2.499313 4.313686 5.013692 4.194233 2.493557 22 H 4.703758 4.071792 2.525660 1.798270 2.887270 23 H 4.071760 4.703693 4.201917 2.887319 1.798270 21 22 23 21 H 0.000000 22 H 4.201965 0.000000 23 H 2.525684 2.249298 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1531489 0.7987598 0.6380185 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.7558393063 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.830650260957E-01 A.U. after 12 cycles Convg = 0.3089D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.95D-03 Max=4.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.34D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.84D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=1.74D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.68D-06 Max=5.26D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.16D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.33D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.59D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=1.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001649886 -0.000000375 -0.001040800 2 6 0.003474738 0.000017963 -0.002777131 3 6 0.003475224 -0.000017433 -0.002777594 4 6 0.001650120 0.000000710 -0.001040949 5 8 0.000764237 0.000000114 -0.000059639 6 1 0.000320006 0.000003593 -0.000263844 7 1 0.000320133 -0.000003547 -0.000263959 8 8 0.000799277 -0.000046812 -0.000099837 9 8 0.000799659 0.000047015 -0.000100453 10 6 -0.000483233 -0.000044236 0.000385217 11 6 -0.000483051 0.000044177 0.000385011 12 6 -0.003454263 0.000145618 0.002108944 13 6 -0.002058482 0.000011892 0.001322909 14 6 -0.002058793 -0.000012211 0.001323191 15 6 -0.003454690 -0.000146355 0.002109292 16 1 0.000030752 0.000004699 -0.000011435 17 1 0.000030782 -0.000004693 -0.000011463 18 1 -0.000491628 -0.000014066 0.000303773 19 1 -0.000163719 -0.000024309 -0.000077535 20 1 -0.000163746 0.000024249 -0.000077487 21 1 -0.000491699 0.000013961 0.000303821 22 1 -0.000005726 0.000006534 0.000179963 23 1 -0.000005783 -0.000006487 0.000180005 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475224 RMS 0.001178175 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.04056 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461422 -1.137188 -0.294086 2 6 0 0.489849 -0.675550 -1.333149 3 6 0 0.489742 0.675561 -1.333171 4 6 0 1.461251 1.137387 -0.294133 5 8 0 2.031155 0.000155 0.315403 6 1 0 -0.087164 -1.379265 -1.933839 7 1 0 -0.087392 1.379163 -1.933877 8 8 0 1.831176 2.223409 0.113514 9 8 0 1.831497 -2.223138 0.113617 10 6 0 -2.369885 -0.724079 -0.641509 11 6 0 -2.370049 0.723742 -0.641481 12 6 0 -1.734049 1.407418 0.325222 13 6 0 -1.108457 0.760896 1.504055 14 6 0 -1.108327 -0.761028 1.504049 15 6 0 -1.733740 -1.407648 0.325174 16 1 0 -2.879688 -1.232817 -1.473141 17 1 0 -2.879980 1.232396 -1.473086 18 1 0 -1.679042 2.507824 0.308942 19 1 0 -0.050611 1.133468 1.608118 20 1 0 -0.050423 -1.133418 1.608177 21 1 0 -1.678480 -2.508041 0.308853 22 1 0 -1.656656 1.125092 2.417969 23 1 0 -1.656523 -1.125327 2.417925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495566 0.000000 3 C 2.304326 1.351111 0.000000 4 C 2.274575 2.304325 1.495565 0.000000 5 O 1.410539 2.355828 2.355828 1.410540 0.000000 6 H 2.268372 1.090407 2.217190 3.379314 3.383662 7 H 3.379314 2.217189 1.090407 2.268372 3.383662 8 O 3.405358 3.506558 2.507624 1.217565 2.241341 9 O 1.217565 2.507624 3.506559 3.405359 2.241341 10 C 3.869144 2.942583 3.258044 4.273561 4.561727 11 C 4.273630 3.258134 2.942645 3.869188 4.561776 12 C 4.131537 3.469102 2.868995 3.265955 4.019608 13 C 3.666103 3.559169 3.257510 3.158896 3.442206 14 C 3.158860 3.257478 3.559133 3.666083 3.442183 15 C 3.265837 2.868858 3.468968 4.131430 4.019507 16 H 4.499395 3.418176 3.874862 5.084455 5.369869 17 H 5.084559 3.874995 3.418284 4.499471 5.369949 18 H 4.848945 4.187412 3.279840 3.478971 4.478170 19 H 3.325733 3.495095 3.025366 2.429876 2.699863 20 H 2.429876 3.025382 3.495098 3.325732 2.699856 21 H 3.478759 3.279610 4.187212 4.848778 4.478000 22 H 4.711217 4.681953 4.345131 4.132432 4.391608 23 H 4.132399 4.345085 4.681919 4.711225 4.391614 6 7 8 9 10 6 H 0.000000 7 H 2.758428 0.000000 8 O 4.566283 2.930096 0.000000 9 O 2.930096 4.566283 4.446546 0.000000 10 C 2.703738 3.362086 5.187162 4.524269 0.000000 11 C 3.362200 2.703774 4.524302 5.187221 1.447820 12 C 3.947302 2.795677 3.663535 5.093018 2.425312 13 C 4.176415 3.639259 3.565668 4.413740 2.898240 14 C 3.639240 4.176370 4.413743 3.565618 2.489239 15 C 2.795561 3.947163 5.092936 3.663426 1.344033 16 H 2.834057 3.851187 6.054355 5.068906 1.100148 17 H 3.851349 2.834152 5.068963 6.054449 2.186209 18 H 4.761680 2.972787 3.527139 5.894407 3.438868 19 H 4.342882 3.550697 2.638736 4.128276 3.726974 20 H 3.550728 4.342877 4.128282 2.638716 3.257077 21 H 2.972556 4.761487 5.894273 3.526929 2.136293 22 H 5.260547 4.633111 4.322243 5.356108 3.645345 23 H 4.633058 5.260497 5.356153 4.322188 3.167021 11 12 13 14 15 11 C 0.000000 12 C 1.344033 0.000000 13 C 2.489240 1.482903 0.000000 14 C 2.898237 2.546236 1.521924 0.000000 15 C 2.425311 2.815066 2.546237 1.482904 0.000000 16 H 2.186209 3.393736 3.996980 3.496279 2.139557 17 H 1.100148 2.139556 3.496280 3.996977 3.393736 18 H 2.136292 1.101900 2.192172 3.526951 3.915888 19 H 3.257048 2.134206 1.126356 2.172259 3.306984 20 H 3.727018 3.307025 2.172257 1.126356 2.134210 21 H 3.438868 3.915887 3.526951 2.192173 1.101900 22 H 3.167057 2.113123 1.126233 2.166417 3.286412 23 H 3.645290 3.286367 2.166419 1.126234 2.113119 16 17 18 19 20 16 H 0.000000 17 H 2.465213 0.000000 18 H 4.313904 2.498918 0.000000 19 H 4.805949 4.184367 2.495696 0.000000 20 H 4.184393 4.806001 4.195122 2.266886 0.000000 21 H 2.498919 4.313905 5.015864 4.195073 2.495677 22 H 4.711293 4.080238 2.521992 1.798697 2.887319 23 H 4.080206 4.711228 4.200964 2.887368 1.798697 21 22 23 21 H 0.000000 22 H 4.201012 0.000000 23 H 2.522016 2.250418 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501232 0.7931017 0.6352813 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1819792394 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.838312000407E-01 A.U. after 12 cycles Convg = 0.2792D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.63D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.21D-04 Max=8.04D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.89D-06 Max=5.58D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.03D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.36D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.57D-08 Max=1.13D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.83D-09 Max=1.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001533716 0.000000200 -0.000952337 2 6 0.003263904 0.000012692 -0.002570232 3 6 0.003264325 -0.000012191 -0.002570623 4 6 0.001533923 0.000000102 -0.000952462 5 8 0.000733756 0.000000105 -0.000075745 6 1 0.000315775 0.000003093 -0.000256838 7 1 0.000315887 -0.000003049 -0.000256932 8 8 0.000790692 -0.000046582 -0.000126688 9 8 0.000791023 0.000046774 -0.000127197 10 6 -0.000547725 -0.000036994 0.000422430 11 6 -0.000547588 0.000036925 0.000422267 12 6 -0.003143090 0.000107383 0.001902500 13 6 -0.001978111 0.000010305 0.001249921 14 6 -0.001978393 -0.000010617 0.001250167 15 6 -0.003143482 -0.000108038 0.001902807 16 1 0.000018336 0.000004118 -0.000003140 17 1 0.000018358 -0.000004114 -0.000003162 18 1 -0.000437786 -0.000016084 0.000267613 19 1 -0.000159617 -0.000021501 -0.000057246 20 1 -0.000159642 0.000021444 -0.000057204 21 1 -0.000437850 0.000015993 0.000267655 22 1 -0.000023181 0.000006368 0.000162204 23 1 -0.000023231 -0.000006330 0.000162242 ------------------------------------------------------------------- Cartesian Forces: Max 0.003264325 RMS 0.001095323 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.30589 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467869 -1.137159 -0.298045 2 6 0 0.503644 -0.675428 -1.344041 3 6 0 0.503539 0.675441 -1.344065 4 6 0 1.467698 1.137359 -0.298093 5 8 0 2.033532 0.000155 0.315202 6 1 0 -0.071289 -1.379082 -1.946812 7 1 0 -0.071511 1.378982 -1.946855 8 8 0 1.833760 2.223314 0.113091 9 8 0 1.834082 -2.223042 0.113192 10 6 0 -2.372493 -0.724150 -0.639730 11 6 0 -2.372657 0.723812 -0.639702 12 6 0 -1.747063 1.407820 0.333226 13 6 0 -1.116911 0.760887 1.509314 14 6 0 -1.116782 -0.761020 1.509309 15 6 0 -1.746755 -1.408053 0.333180 16 1 0 -2.879235 -1.232679 -1.473355 17 1 0 -2.879525 1.232259 -1.473300 18 1 0 -1.700313 2.508665 0.322046 19 1 0 -0.057839 1.132664 1.605592 20 1 0 -0.057653 -1.132616 1.605653 21 1 0 -1.699755 -2.508887 0.321959 22 1 0 -1.658701 1.125640 2.426633 23 1 0 -1.658570 -1.125873 2.426590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495671 0.000000 3 C 2.304259 1.350870 0.000000 4 C 2.274518 2.304259 1.495671 0.000000 5 O 1.410507 2.355856 2.355856 1.410507 0.000000 6 H 2.268472 1.090416 2.216933 3.379235 3.383676 7 H 3.379235 2.216933 1.090416 2.268471 3.383677 8 O 3.405244 3.506443 2.507728 1.217526 2.241248 9 O 1.217526 2.507729 3.506444 3.405244 2.241248 10 C 3.877590 2.961518 3.275134 4.281239 4.566133 11 C 4.281306 3.275221 2.961582 3.877634 4.566182 12 C 4.148640 3.495545 2.900844 3.287310 4.034197 13 C 3.681062 3.582016 3.282520 3.176265 3.453970 14 C 3.176230 3.282486 3.581984 3.681045 3.453948 15 C 3.287193 2.900708 3.495415 4.148535 4.034097 16 H 4.504197 3.430906 3.885974 5.088630 5.371600 17 H 5.088733 3.886105 3.431016 4.504273 5.371680 18 H 4.869695 4.215653 3.315660 3.507328 4.498252 19 H 3.332224 3.504967 3.037215 2.439529 2.705830 20 H 2.439530 3.037231 3.504975 3.332227 2.705825 21 H 3.507119 3.315432 4.215458 4.869531 4.498085 22 H 4.724359 4.705058 4.369911 4.147125 4.399709 23 H 4.147093 4.369866 4.705028 4.724370 4.399717 6 7 8 9 10 6 H 0.000000 7 H 2.758064 0.000000 8 O 4.566142 2.930243 0.000000 9 O 2.930243 4.566143 4.446355 0.000000 10 C 2.726342 3.380275 5.191035 4.528669 0.000000 11 C 3.380383 2.726383 4.528702 5.191093 1.447962 12 C 3.971601 2.829678 3.679100 5.104525 2.425511 13 C 4.197333 3.663333 3.576953 4.422821 2.898312 14 C 3.663309 4.197294 4.422824 3.576905 2.489285 15 C 2.829557 3.971469 5.104444 3.678994 1.343810 16 H 2.851343 3.863715 6.055825 5.070829 1.100145 17 H 3.863872 2.851443 5.070886 6.055919 2.186197 18 H 4.787067 3.012821 3.551726 5.909706 3.439176 19 H 4.350703 3.561002 2.644848 4.131269 3.721136 20 H 3.561031 4.350705 4.131277 2.644831 3.250704 21 H 3.012587 4.786880 5.909575 3.551520 2.136050 22 H 5.283988 4.659480 4.330663 5.363321 3.651548 23 H 4.659423 5.283945 5.363366 4.330612 3.173860 11 12 13 14 15 11 C 0.000000 12 C 1.343810 0.000000 13 C 2.489286 1.482834 0.000000 14 C 2.898309 2.546427 1.521907 0.000000 15 C 2.425511 2.815873 2.546428 1.482834 0.000000 16 H 2.186197 3.393787 3.997050 3.496425 2.139354 17 H 1.100145 2.139353 3.496425 3.997047 3.393787 18 H 2.136049 1.101894 2.191961 3.527172 3.917010 19 H 3.250675 2.132628 1.126553 2.171790 3.305558 20 H 3.721181 3.305600 2.171788 1.126553 2.132632 21 H 3.439176 3.917009 3.527172 2.191962 1.101894 22 H 3.173895 2.114187 1.126079 2.166713 3.287841 23 H 3.651493 3.287796 2.166714 1.126079 2.114183 16 17 18 19 20 16 H 0.000000 17 H 2.464938 0.000000 18 H 4.314045 2.498604 0.000000 19 H 4.799483 4.177489 2.497717 0.000000 20 H 4.177515 4.799537 4.195821 2.265280 0.000000 21 H 2.498606 4.314046 5.017553 4.195771 2.497697 22 H 4.718186 4.087941 2.518686 1.799143 2.887401 23 H 4.087909 4.718121 4.200085 2.887450 1.799143 21 22 23 21 H 0.000000 22 H 4.200134 0.000000 23 H 2.518709 2.251513 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1471814 0.7873978 0.6324817 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.6044584006 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.845429758551E-01 A.U. after 12 cycles Convg = 0.2567D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.80D-03 Max=4.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.08D-04 Max=7.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.77D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=1.94D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.03D-06 Max=5.78D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.34D-07 Max=1.26D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.55D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.79D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001427264 0.000000938 -0.000872538 2 6 0.003074726 0.000008408 -0.002386518 3 6 0.003075083 -0.000007933 -0.002386841 4 6 0.001427442 -0.000000659 -0.000872642 5 8 0.000689237 0.000000094 -0.000074014 6 1 0.000310449 0.000002890 -0.000248273 7 1 0.000310545 -0.000002848 -0.000248349 8 8 0.000772277 -0.000044799 -0.000145072 9 8 0.000772552 0.000044979 -0.000145490 10 6 -0.000612001 -0.000030398 0.000455088 11 6 -0.000611892 0.000030314 0.000454952 12 6 -0.002856781 0.000077624 0.001714698 13 6 -0.001887021 0.000008784 0.001174188 14 6 -0.001887277 -0.000009086 0.001174407 15 6 -0.002857141 -0.000078209 0.001714967 16 1 0.000005828 0.000003587 0.000004547 17 1 0.000005843 -0.000003585 0.000004530 18 1 -0.000388623 -0.000016582 0.000235021 19 1 -0.000153991 -0.000018858 -0.000040020 20 1 -0.000154015 0.000018804 -0.000039984 21 1 -0.000388682 0.000016502 0.000235060 22 1 -0.000036889 0.000006071 0.000146127 23 1 -0.000036933 -0.000006040 0.000146160 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075083 RMS 0.001019449 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.57121 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474326 -1.137129 -0.301941 2 6 0 0.517631 -0.675321 -1.354934 3 6 0 0.517528 0.675336 -1.354960 4 6 0 1.474157 1.137331 -0.301990 5 8 0 2.035910 0.000155 0.315018 6 1 0 -0.054571 -1.378940 -1.960347 7 1 0 -0.054788 1.378844 -1.960394 8 8 0 1.836457 2.223216 0.112583 9 8 0 1.836780 -2.222944 0.112684 10 6 0 -2.375584 -0.724207 -0.637657 11 6 0 -2.375746 0.723869 -0.637630 12 6 0 -1.759774 1.408133 0.340978 13 6 0 -1.125551 0.760879 1.514615 14 6 0 -1.125424 -0.761014 1.514611 15 6 0 -1.759468 -1.408369 0.340933 16 1 0 -2.879429 -1.232553 -1.473142 17 1 0 -2.879719 1.232132 -1.473089 18 1 0 -1.720595 2.509302 0.334414 19 1 0 -0.065388 1.131905 1.603727 20 1 0 -0.065203 -1.131859 1.603790 21 1 0 -1.720039 -2.509528 0.334328 22 1 0 -1.661491 1.126167 2.434973 23 1 0 -1.661362 -1.126398 2.434932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495770 0.000000 3 C 2.304201 1.350657 0.000000 4 C 2.274460 2.304201 1.495769 0.000000 5 O 1.410472 2.355882 2.355882 1.410473 0.000000 6 H 2.268547 1.090421 2.216718 3.379168 3.383681 7 H 3.379168 2.216718 1.090421 2.268547 3.383681 8 O 3.405127 3.506341 2.507826 1.217489 2.241152 9 O 1.217489 2.507827 3.506342 3.405128 2.241152 10 C 3.886517 2.981202 3.292922 4.289346 4.570948 11 C 4.289413 3.293006 2.981267 3.886561 4.570997 12 C 4.165467 3.521857 2.932456 3.308330 4.048493 13 C 3.696171 3.605140 3.307792 3.193783 3.465916 14 C 3.193748 3.307758 3.605111 3.696156 3.465896 15 C 3.308214 2.932320 3.521730 4.165364 4.048395 16 H 4.509546 3.444488 3.897861 5.093295 5.373792 17 H 5.093397 3.897990 3.444599 4.509622 5.373872 18 H 4.889676 4.243274 3.350613 3.534650 4.517469 19 H 3.339282 3.515630 3.049930 2.449894 2.712394 20 H 2.449896 3.049947 3.515641 3.339289 2.712392 21 H 3.534443 3.350387 4.243084 4.889516 4.517305 22 H 4.737780 4.728354 4.394879 4.162136 4.408275 23 H 4.162107 4.394834 4.728328 4.737793 4.408286 6 7 8 9 10 6 H 0.000000 7 H 2.757784 0.000000 8 O 4.566022 2.930359 0.000000 9 O 2.930359 4.566022 4.446160 0.000000 10 C 2.750506 3.399786 5.195329 4.533567 0.000000 11 C 3.399888 2.750553 4.533599 5.195388 1.448075 12 C 3.996447 2.864288 3.694509 5.115861 2.425659 13 C 4.219145 3.688374 3.588539 4.432157 2.898334 14 C 3.688345 4.219112 4.432160 3.588494 2.489280 15 C 2.864162 3.996322 5.115782 3.694405 1.343620 16 H 2.870300 3.877551 6.057759 5.073297 1.100141 17 H 3.877703 2.870405 5.073353 6.057853 2.186175 18 H 4.812482 3.052702 3.575426 5.924376 3.439405 19 H 4.359711 3.572681 2.651694 4.134787 3.715637 20 H 3.572707 4.359718 4.134796 2.651680 3.244707 21 H 3.052466 4.812301 5.924247 3.575223 2.135853 22 H 5.308162 4.686639 4.339660 5.370984 3.657167 23 H 4.686579 5.308126 5.371029 4.339614 3.180043 11 12 13 14 15 11 C 0.000000 12 C 1.343620 0.000000 13 C 2.489281 1.482767 0.000000 14 C 2.898332 2.546569 1.521893 0.000000 15 C 2.425659 2.816502 2.546570 1.482768 0.000000 16 H 2.186175 3.393801 3.997068 3.496506 2.139180 17 H 1.100141 2.139180 3.496506 3.997066 3.393801 18 H 2.135852 1.101885 2.191788 3.527330 3.917869 19 H 3.244678 2.131145 1.126742 2.171349 3.304171 20 H 3.715683 3.304213 2.171347 1.126741 2.131149 21 H 3.439405 3.917868 3.527330 2.191788 1.101885 22 H 3.180078 2.115178 1.125933 2.166999 3.289145 23 H 3.657112 3.289100 2.167001 1.125933 2.115174 16 17 18 19 20 16 H 0.000000 17 H 2.464685 0.000000 18 H 4.314120 2.498358 0.000000 19 H 4.793392 4.171007 2.499618 0.000000 20 H 4.171033 4.793447 4.196390 2.263764 0.000000 21 H 2.498359 4.314120 5.018830 4.196341 2.499597 22 H 4.724436 4.094906 2.515732 1.799597 2.887504 23 H 4.094874 4.724371 4.199285 2.887554 1.799597 21 22 23 21 H 0.000000 22 H 4.199335 0.000000 23 H 2.515755 2.252565 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1443232 0.7816618 0.6296247 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.0242812501 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.852050705548E-01 A.U. after 12 cycles Convg = 0.2339D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.74D-03 Max=4.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.96D-04 Max=7.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.11D-06 Max=5.91D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.33D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.52D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.75D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001329273 0.000001726 -0.000800250 2 6 0.002904616 0.000004899 -0.002222741 3 6 0.002904916 -0.000004446 -0.002223005 4 6 0.001329426 -0.000001468 -0.000800332 5 8 0.000633771 0.000000087 -0.000059126 6 1 0.000304315 0.000002975 -0.000238647 7 1 0.000304397 -0.000002934 -0.000238707 8 8 0.000746155 -0.000042118 -0.000155958 9 8 0.000746377 0.000042290 -0.000156298 10 6 -0.000674911 -0.000024375 0.000483182 11 6 -0.000674822 0.000024275 0.000483070 12 6 -0.002593831 0.000054949 0.001544256 13 6 -0.001787609 0.000007371 0.001096591 14 6 -0.001787844 -0.000007662 0.001096785 15 6 -0.002594162 -0.000055472 0.001544495 16 1 -0.000006650 0.000003094 0.000011625 17 1 -0.000006639 -0.000003094 0.000011611 18 1 -0.000343905 -0.000015951 0.000205798 19 1 -0.000147182 -0.000016389 -0.000025644 20 1 -0.000147204 0.000016338 -0.000025613 21 1 -0.000343959 0.000015882 0.000205832 22 1 -0.000047244 0.000005662 0.000131525 23 1 -0.000047284 -0.000005638 0.000131554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904916 RMS 0.000949907 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= -0.0000001521 Current lowest Hessian eigenvalue = 0.0000003191 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.83654 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480790 -1.137099 -0.305773 2 6 0 0.531832 -0.675225 -1.365845 3 6 0 0.531730 0.675242 -1.365872 4 6 0 1.480621 1.137302 -0.305821 5 8 0 2.038240 0.000156 0.314898 6 1 0 -0.037045 -1.378842 -1.974389 7 1 0 -0.037258 1.378748 -1.974440 8 8 0 1.839240 2.223120 0.112010 9 8 0 1.839564 -2.222847 0.112109 10 6 0 -2.379198 -0.724251 -0.635282 11 6 0 -2.379361 0.723913 -0.635255 12 6 0 -1.772162 1.408371 0.348465 13 6 0 -1.134309 0.760873 1.519918 14 6 0 -1.134182 -0.761009 1.519915 15 6 0 -1.771857 -1.408609 0.348421 16 1 0 -2.880358 -1.232437 -1.472471 17 1 0 -2.880647 1.232016 -1.472418 18 1 0 -1.739850 2.509767 0.346034 19 1 0 -0.073181 1.131195 1.602479 20 1 0 -0.072997 -1.131152 1.602544 21 1 0 -1.739296 -2.509998 0.345951 22 1 0 -1.664943 1.126665 2.442979 23 1 0 -1.664817 -1.126895 2.442939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495862 0.000000 3 C 2.304150 1.350468 0.000000 4 C 2.274401 2.304150 1.495861 0.000000 5 O 1.410436 2.355908 2.355908 1.410437 0.000000 6 H 2.268600 1.090423 2.216542 3.379113 3.383678 7 H 3.379114 2.216542 1.090423 2.268599 3.383678 8 O 3.405012 3.506249 2.507916 1.217453 2.241057 9 O 1.217454 2.507917 3.506249 3.405012 2.241057 10 C 3.895963 3.001703 3.311472 4.297921 4.576174 11 C 4.297987 3.311554 3.001769 3.896008 4.576222 12 C 4.182002 3.548045 2.963840 3.328989 4.062433 13 C 3.711359 3.628503 3.333287 3.211368 3.477906 14 C 3.211333 3.333252 3.628477 3.711347 3.477887 15 C 3.328874 2.963704 3.547922 4.181903 4.062337 16 H 4.515516 3.459030 3.910619 5.098516 5.376483 17 H 5.098618 3.910747 3.459142 4.515593 5.376563 18 H 4.908870 4.270275 3.384697 3.560900 4.535756 19 H 3.346850 3.527058 3.063481 2.460883 2.719414 20 H 2.460887 3.063498 3.527074 3.346860 2.719414 21 H 3.560695 3.384473 4.270088 4.908714 4.535594 22 H 4.751411 4.751818 4.420011 4.177391 4.417162 23 H 4.177363 4.419967 4.751795 4.751426 4.417174 6 7 8 9 10 6 H 0.000000 7 H 2.757590 0.000000 8 O 4.565921 2.930441 0.000000 9 O 2.930441 4.565922 4.445968 0.000000 10 C 2.776217 3.420619 5.200064 4.538980 0.000000 11 C 3.420717 2.776269 4.539011 5.200123 1.448164 12 C 4.021796 2.899424 3.709710 5.127005 2.425764 13 C 4.241763 3.714274 3.600329 4.441671 2.898315 14 C 3.714242 4.241736 4.441674 3.600286 2.489234 15 C 2.899295 4.021676 5.126926 3.709608 1.343459 16 H 2.890983 3.892746 6.060203 5.076364 1.100136 17 H 3.892894 2.891093 5.076420 6.060297 2.186145 18 H 4.837891 3.092349 3.598169 5.938398 3.439567 19 H 4.369849 3.585655 2.659164 4.138767 3.710522 20 H 3.585679 4.369862 4.138779 2.659151 3.239135 21 H 3.092112 4.837716 5.938271 3.597969 2.135692 22 H 5.332988 4.714499 4.349130 5.379011 3.662204 23 H 4.714437 5.332958 5.379057 4.349088 3.185578 11 12 13 14 15 11 C 0.000000 12 C 1.343458 0.000000 13 C 2.489235 1.482704 0.000000 14 C 2.898313 2.546669 1.521883 0.000000 15 C 2.425764 2.816981 2.546670 1.482704 0.000000 16 H 2.186145 3.393785 3.997044 3.496533 2.139033 17 H 1.100136 2.139032 3.496534 3.997042 3.393785 18 H 2.135692 1.101873 2.191646 3.527437 3.918508 19 H 3.239104 2.129768 1.126920 2.170940 3.302842 20 H 3.710569 3.302886 2.170938 1.126919 2.129772 21 H 3.439568 3.918508 3.527436 2.191647 1.101873 22 H 3.185613 2.116091 1.125797 2.167272 3.290322 23 H 3.662150 3.290277 2.167274 1.125797 2.116087 16 17 18 19 20 16 H 0.000000 17 H 2.464452 0.000000 18 H 4.314141 2.498167 0.000000 19 H 4.787725 4.164976 2.501380 0.000000 20 H 4.165003 4.787782 4.196845 2.262348 0.000000 21 H 2.498168 4.314141 5.019765 4.196795 2.501358 22 H 4.730047 4.101143 2.513118 1.800047 2.887623 23 H 4.101112 4.729982 4.198566 2.887672 1.800048 21 22 23 21 H 0.000000 22 H 4.198616 0.000000 23 H 2.513142 2.253560 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1415485 0.7759079 0.6267166 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.4425485801 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.858218281902E-01 A.U. after 12 cycles Convg = 0.2320D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.68D-03 Max=4.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.84D-04 Max=7.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.98D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.01D-06 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.32D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001238870 0.000002522 -0.000734617 2 6 0.002751499 0.000001976 -0.002076288 3 6 0.002751748 -0.000001544 -0.002076498 4 6 0.001239002 -0.000002284 -0.000734680 5 8 0.000570288 0.000000079 -0.000035114 6 1 0.000297624 0.000003319 -0.000228383 7 1 0.000297692 -0.000003279 -0.000228429 8 8 0.000714145 -0.000039020 -0.000160351 9 8 0.000714317 0.000039185 -0.000160625 10 6 -0.000735205 -0.000018907 0.000506769 11 6 -0.000735131 0.000018792 0.000506675 12 6 -0.002353322 0.000038091 0.001390202 13 6 -0.001682305 0.000006094 0.001018169 14 6 -0.001682521 -0.000006372 0.001018341 15 6 -0.002353630 -0.000038559 0.001390417 16 1 -0.000018910 0.000002637 0.000018079 17 1 -0.000018902 -0.000002639 0.000018069 18 1 -0.000303470 -0.000014540 0.000179765 19 1 -0.000139501 -0.000014106 -0.000013931 20 1 -0.000139521 0.000014057 -0.000013902 21 1 -0.000303520 0.000014481 0.000179796 22 1 -0.000054606 0.000005168 0.000118254 23 1 -0.000054642 -0.000005148 0.000118280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751748 RMS 0.000886279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.10186 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487254 -1.137068 -0.309537 2 6 0 0.546264 -0.675140 -1.376786 3 6 0 0.546163 0.675159 -1.376814 4 6 0 1.487086 1.137272 -0.309586 5 8 0 2.040471 0.000156 0.314885 6 1 0 -0.018743 -1.378785 -1.988889 7 1 0 -0.018953 1.378695 -1.988943 8 8 0 1.842083 2.223028 0.111389 9 8 0 1.842408 -2.222754 0.111487 10 6 0 -2.383373 -0.724286 -0.632597 11 6 0 -2.383535 0.723946 -0.632571 12 6 0 -1.784210 1.408548 0.355680 13 6 0 -1.143114 0.760868 1.525183 14 6 0 -1.142989 -0.761006 1.525181 15 6 0 -1.783907 -1.408788 0.355637 16 1 0 -2.882101 -1.232329 -1.471315 17 1 0 -2.882390 1.231909 -1.471263 18 1 0 -1.758051 2.510095 0.356907 19 1 0 -0.081138 1.130540 1.601790 20 1 0 -0.080956 -1.130500 1.601857 21 1 0 -1.757500 -2.510330 0.356825 22 1 0 -1.668962 1.127128 2.450643 23 1 0 -1.668837 -1.127357 2.450605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495948 0.000000 3 C 2.304105 1.350299 0.000000 4 C 2.274340 2.304105 1.495947 0.000000 5 O 1.410400 2.355934 2.355935 1.410401 0.000000 6 H 2.268630 1.090422 2.216404 3.379072 3.383669 7 H 3.379072 2.216403 1.090422 2.268629 3.383669 8 O 3.404898 3.506165 2.507998 1.217419 2.240966 9 O 1.217420 2.507999 3.506165 3.404898 2.240966 10 C 3.905959 3.023079 3.330839 4.306992 4.581804 11 C 4.307056 3.330919 3.023146 3.906004 4.581852 12 C 4.198232 3.574115 2.995001 3.349260 4.075956 13 C 3.726553 3.652060 3.358957 3.228933 3.489802 14 C 3.228899 3.358923 3.652038 3.726543 3.489785 15 C 3.349146 2.994866 3.573996 4.198135 4.075862 16 H 4.522175 3.474634 3.924339 5.104353 5.379706 17 H 5.104454 3.924465 3.474747 4.522252 5.379786 18 H 4.927266 4.296659 3.417920 3.586052 4.553057 19 H 3.354858 3.539213 3.077817 2.472393 2.726741 20 H 2.472398 3.077836 3.539232 3.354871 2.726744 21 H 3.585850 3.417698 4.296476 4.927113 4.552898 22 H 4.765173 4.775417 4.445276 4.192804 4.426220 23 H 4.192778 4.445232 4.775397 4.765191 4.426234 6 7 8 9 10 6 H 0.000000 7 H 2.757480 0.000000 8 O 4.565841 2.930486 0.000000 9 O 2.930486 4.565841 4.445783 0.000000 10 C 2.803457 3.442773 5.205253 4.544920 0.000000 11 C 3.442865 2.803514 4.544950 5.205311 1.448232 12 C 4.047605 2.935009 3.724656 5.137932 2.425833 13 C 4.265095 3.740927 3.612220 4.451279 2.898265 14 C 3.740892 4.265073 4.451284 3.612179 2.489158 15 C 2.934877 4.047491 5.137855 3.724555 1.343320 16 H 2.913443 3.909348 6.063198 5.080078 1.100130 17 H 3.909493 2.913556 5.080133 6.063292 2.186109 18 H 4.863264 3.131699 3.619897 5.951756 3.439675 19 H 4.381048 3.599835 2.667135 4.143141 3.705826 20 H 3.599858 4.381067 4.143154 2.667124 3.234025 21 H 3.131460 4.863094 5.951632 3.619701 2.135562 22 H 5.358383 4.742968 4.358962 5.387308 3.666672 23 H 4.742903 5.358358 5.387353 4.358923 3.190479 11 12 13 14 15 11 C 0.000000 12 C 1.343320 0.000000 13 C 2.489159 1.482643 0.000000 14 C 2.898263 2.546735 1.521874 0.000000 15 C 2.425833 2.817336 2.546736 1.482644 0.000000 16 H 2.186109 3.393745 3.996988 3.496519 2.138906 17 H 1.100130 2.138906 3.496519 3.996986 3.393745 18 H 2.135562 1.101858 2.191532 3.527502 3.918969 19 H 3.233995 2.128505 1.127085 2.170562 3.301592 20 H 3.705875 3.301635 2.170560 1.127084 2.128509 21 H 3.439675 3.918969 3.527501 2.191532 1.101858 22 H 3.190514 2.116920 1.125672 2.167528 3.291373 23 H 3.666618 3.291327 2.167529 1.125672 2.116916 16 17 18 19 20 16 H 0.000000 17 H 2.464238 0.000000 18 H 4.314119 2.498020 0.000000 19 H 4.782522 4.159440 2.502987 0.000000 20 H 4.159467 4.782580 4.197199 2.261040 0.000000 21 H 2.498021 4.314120 5.020425 4.197149 2.502965 22 H 4.735029 4.106669 2.510830 1.800485 2.887747 23 H 4.106638 4.734964 4.197927 2.887797 1.800486 21 22 23 21 H 0.000000 22 H 4.197977 0.000000 23 H 2.510854 2.254485 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1388573 0.7701508 0.6237640 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.8604806792 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.863973324859E-01 A.U. after 11 cycles Convg = 0.9676D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.62D-03 Max=4.11D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.73D-04 Max=7.85D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.00D-06 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.31D-07 Max=1.20D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.47D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.66D-09 Max=1.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001155407 0.000003285 -0.000675024 2 6 0.002613662 -0.000000479 -0.001945030 3 6 0.002613856 0.000000893 -0.001945184 4 6 0.001155514 -0.000003063 -0.000675066 5 8 0.000501528 0.000000072 -0.000005367 6 1 0.000290604 0.000003888 -0.000217812 7 1 0.000290659 -0.000003850 -0.000217846 8 8 0.000677787 -0.000035856 -0.000159280 9 8 0.000677914 0.000036013 -0.000159495 10 6 -0.000791610 -0.000014023 0.000525994 11 6 -0.000791539 0.000013892 0.000525911 12 6 -0.002134655 0.000025896 0.001251697 13 6 -0.001573466 0.000004975 0.000940021 14 6 -0.001573666 -0.000005240 0.000940176 15 6 -0.002134934 -0.000026316 0.001251885 16 1 -0.000030738 0.000002213 0.000023900 17 1 -0.000030731 -0.000002217 0.000023891 18 1 -0.000267198 -0.000012661 0.000156762 19 1 -0.000131236 -0.000012026 -0.000004697 20 1 -0.000131255 0.000011980 -0.000004672 21 1 -0.000267243 0.000012610 0.000156789 22 1 -0.000059314 0.000004615 0.000106213 23 1 -0.000059347 -0.000004600 0.000106235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613856 RMS 0.000828270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.36718 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493710 -1.137037 -0.313231 2 6 0 0.560940 -0.675063 -1.387766 3 6 0 0.560840 0.675085 -1.387794 4 6 0 1.493542 1.137241 -0.313280 5 8 0 2.042555 0.000156 0.315012 6 1 0 0.000298 -1.378768 -2.003797 7 1 0 0.000091 1.378680 -2.003853 8 8 0 1.844959 2.222942 0.110739 9 8 0 1.845284 -2.222667 0.110836 10 6 0 -2.388135 -0.724311 -0.629602 11 6 0 -2.388297 0.723971 -0.629576 12 6 0 -1.795907 1.408675 0.362616 13 6 0 -1.151897 0.760864 1.530372 14 6 0 -1.151773 -0.761003 1.530370 15 6 0 -1.795606 -1.408918 0.362574 16 1 0 -2.884727 -1.232231 -1.469653 17 1 0 -2.885015 1.231810 -1.469601 18 1 0 -1.775191 2.510314 0.367042 19 1 0 -0.089179 1.129941 1.601592 20 1 0 -0.088999 -1.129904 1.601660 21 1 0 -1.774643 -2.510552 0.366962 22 1 0 -1.673440 1.127551 2.457959 23 1 0 -1.673318 -1.127779 2.457921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496029 0.000000 3 C 2.304065 1.350148 0.000000 4 C 2.274278 2.304065 1.496029 0.000000 5 O 1.410365 2.355962 2.355962 1.410365 0.000000 6 H 2.268640 1.090419 2.216298 3.379042 3.383655 7 H 3.379043 2.216298 1.090419 2.268639 3.383655 8 O 3.404788 3.506088 2.508071 1.217387 2.240881 9 O 1.217387 2.508072 3.506089 3.404788 2.240881 10 C 3.916523 3.045371 3.351062 4.316579 4.587828 11 C 4.316642 3.351141 3.045438 3.916568 4.587876 12 C 4.214143 3.600074 3.025946 3.369123 4.089008 13 C 3.741675 3.675762 3.384748 3.246392 3.501472 14 C 3.246359 3.384714 3.675742 3.741667 3.501456 15 C 3.369010 3.025813 3.599958 4.214048 4.088916 16 H 4.529578 3.491384 3.939097 5.110854 5.383485 17 H 5.110955 3.939222 3.491498 4.529656 5.383564 18 H 4.944861 4.322440 3.450298 3.610094 4.569331 19 H 3.363224 3.552036 3.092871 2.484310 2.734227 20 H 2.484316 3.092890 3.552058 3.363240 2.734232 21 H 3.609895 3.450078 4.322261 4.944711 4.569175 22 H 4.778984 4.799111 4.470632 4.208281 4.435297 23 H 4.208258 4.470589 4.799095 4.779003 4.435314 6 7 8 9 10 6 H 0.000000 7 H 2.757448 0.000000 8 O 4.565780 2.930497 0.000000 9 O 2.930497 4.565780 4.445609 0.000000 10 C 2.832196 3.466231 5.210900 4.551391 0.000000 11 C 3.466320 2.832256 4.551421 5.210959 1.448281 12 C 4.073831 2.970974 3.739301 5.148622 2.425873 13 C 4.289047 3.768225 3.624110 4.460900 2.898192 14 C 3.768187 4.289029 4.460906 3.624070 2.489060 15 C 2.970840 4.073721 5.148547 3.739203 1.343202 16 H 2.937711 3.927391 6.066777 5.084477 1.100123 17 H 3.927532 2.937828 5.084532 6.066871 2.186068 18 H 4.888578 3.170704 3.640571 5.964444 3.439738 19 H 4.393228 3.615117 2.675478 4.147829 3.701577 20 H 3.615138 4.393251 4.147845 2.675469 3.229406 21 H 3.170465 4.888412 5.964322 3.640378 2.135456 22 H 5.384263 4.771953 4.369033 5.395773 3.670587 23 H 4.771887 5.384242 5.395819 4.368998 3.194769 11 12 13 14 15 11 C 0.000000 12 C 1.343202 0.000000 13 C 2.489060 1.482586 0.000000 14 C 2.898191 2.546775 1.521867 0.000000 15 C 2.425873 2.817593 2.546775 1.482586 0.000000 16 H 2.186068 3.393689 3.996908 3.496473 2.138799 17 H 1.100123 2.138798 3.496473 3.996906 3.393689 18 H 2.135455 1.101843 2.191440 3.527535 3.919288 19 H 3.229375 2.127363 1.127235 2.170218 3.300433 20 H 3.701626 3.300477 2.170216 1.127235 2.127366 21 H 3.439738 3.919288 3.527535 2.191440 1.101843 22 H 3.194804 2.117661 1.125559 2.167762 3.292299 23 H 3.670533 3.292253 2.167764 1.125560 2.117657 16 17 18 19 20 16 H 0.000000 17 H 2.464041 0.000000 18 H 4.314065 2.497907 0.000000 19 H 4.777812 4.154431 2.504432 0.000000 20 H 4.154459 4.777870 4.197466 2.259846 0.000000 21 H 2.497908 4.314066 5.020867 4.197415 2.504409 22 H 4.739400 4.111509 2.508848 1.800903 2.887872 23 H 4.111479 4.739336 4.197366 2.887922 1.800903 21 22 23 21 H 0.000000 22 H 4.197416 0.000000 23 H 2.508872 2.255330 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1362503 0.7644057 0.6207748 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.2794201053 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.869354582565E-01 A.U. after 11 cycles Convg = 0.8779D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.63D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.96D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.30D-07 Max=1.18D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.44D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.63D-09 Max=1.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001078364 0.000004007 -0.000620958 2 6 0.002489600 -0.000002569 -0.001827144 3 6 0.002489764 0.000002963 -0.001827273 4 6 0.001078451 -0.000003799 -0.000620984 5 8 0.000429961 0.000000064 0.000027251 6 1 0.000283436 0.000004636 -0.000207195 7 1 0.000283479 -0.000004599 -0.000207217 8 8 0.000638389 -0.000032855 -0.000153789 9 8 0.000638474 0.000033007 -0.000153960 10 6 -0.000842918 -0.000009770 0.000541084 11 6 -0.000842852 0.000009625 0.000541010 12 6 -0.001937291 0.000017330 0.001127918 13 6 -0.001463332 0.000004025 0.000863234 14 6 -0.001463518 -0.000004276 0.000863373 15 6 -0.001937551 -0.000017708 0.001128087 16 1 -0.000041892 0.000001824 0.000029076 17 1 -0.000041887 -0.000001832 0.000029069 18 1 -0.000234955 -0.000010584 0.000136607 19 1 -0.000122645 -0.000010162 0.000002241 20 1 -0.000122662 0.000010120 0.000002263 21 1 -0.000234995 0.000010539 0.000136632 22 1 -0.000061694 0.000004031 0.000095327 23 1 -0.000061724 -0.000004019 0.000095347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489764 RMS 0.000775633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.63250 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500147 -1.137005 -0.316852 2 6 0 0.575868 -0.674994 -1.398789 3 6 0 0.575769 0.675018 -1.398818 4 6 0 1.499979 1.137211 -0.316901 5 8 0 2.044452 0.000157 0.315307 6 1 0 0.020040 -1.378784 -2.019062 7 1 0 0.019836 1.378699 -2.019120 8 8 0 1.847838 2.222862 0.110080 9 8 0 1.848164 -2.222587 0.110176 10 6 0 -2.393498 -0.724328 -0.626302 11 6 0 -2.393660 0.723987 -0.626277 12 6 0 -1.807247 1.408764 0.369274 13 6 0 -1.160588 0.760860 1.535445 14 6 0 -1.160465 -0.761001 1.535444 15 6 0 -1.806947 -1.409009 0.369233 16 1 0 -2.888284 -1.232140 -1.467474 17 1 0 -2.888572 1.231719 -1.467423 18 1 0 -1.791281 2.510451 0.376461 19 1 0 -0.097227 1.129401 1.601801 20 1 0 -0.097048 -1.129367 1.601871 21 1 0 -1.790736 -2.510692 0.376383 22 1 0 -1.678263 1.127930 2.464924 23 1 0 -1.678143 -1.128157 2.464888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496106 0.000000 3 C 2.304030 1.350013 0.000000 4 C 2.274216 2.304029 1.496105 0.000000 5 O 1.410329 2.355990 2.355990 1.410330 0.000000 6 H 2.268632 1.090414 2.216222 3.379024 3.383637 7 H 3.379024 2.216222 1.090414 2.268632 3.383637 8 O 3.404683 3.506018 2.508137 1.217356 2.240802 9 O 1.217356 2.508138 3.506019 3.404683 2.240802 10 C 3.927663 3.068601 3.372166 4.326688 4.594226 11 C 4.326750 3.372243 3.068669 3.927708 4.594273 12 C 4.229723 3.625925 3.056681 3.388558 4.101545 13 C 3.756648 3.699552 3.410602 3.263655 3.512789 14 C 3.263623 3.410568 3.699534 3.756641 3.512775 15 C 3.388446 3.056548 3.625812 4.229631 4.101454 16 H 4.537764 3.509342 3.954950 5.118056 5.387833 17 H 5.118155 3.955074 3.509456 4.537842 5.387912 18 H 4.961664 4.347639 3.481861 3.633033 4.584557 19 H 3.371858 3.565451 3.108553 2.496506 2.741723 20 H 2.496514 3.108573 3.565476 3.371878 2.741731 21 H 3.632836 3.481643 4.347463 4.961517 4.584403 22 H 4.792754 4.822854 4.496030 4.223726 4.444247 23 H 4.223704 4.495989 4.822839 4.792776 4.444266 6 7 8 9 10 6 H 0.000000 7 H 2.757483 0.000000 8 O 4.565736 2.930477 0.000000 9 O 2.930477 4.565736 4.445449 0.000000 10 C 2.862387 3.490967 5.217004 4.558386 0.000000 11 C 3.491051 2.862450 4.558416 5.217061 1.448315 12 C 4.100432 3.007252 3.753610 5.159057 2.425890 13 C 4.313522 3.796058 3.635897 4.470451 2.898103 14 C 3.796019 4.313508 4.470458 3.635859 2.488948 15 C 3.007116 4.100327 5.158983 3.753512 1.343101 16 H 2.963798 3.946892 6.070961 5.089588 1.100116 17 H 3.947030 2.963918 5.089643 6.071055 2.186024 18 H 4.913813 3.209333 3.660171 5.976463 3.439767 19 H 4.406290 3.631380 2.684058 4.152748 3.697785 20 H 3.631400 4.406317 4.152766 2.684051 3.225290 21 H 3.209093 4.913651 5.976343 3.659981 2.135368 22 H 5.410542 4.801362 4.379219 5.404302 3.673976 23 H 4.801295 5.410525 5.404350 4.379187 3.198479 11 12 13 14 15 11 C 0.000000 12 C 1.343101 0.000000 13 C 2.488949 1.482532 0.000000 14 C 2.898102 2.546794 1.521861 0.000000 15 C 2.425890 2.817772 2.546794 1.482532 0.000000 16 H 2.186024 3.393620 3.996812 3.496405 2.138706 17 H 1.100116 2.138706 3.496405 3.996811 3.393620 18 H 2.135368 1.101826 2.191365 3.527544 3.919497 19 H 3.225259 2.126343 1.127370 2.169908 3.299377 20 H 3.697836 3.299422 2.169906 1.127369 2.126346 21 H 3.439767 3.919497 3.527544 2.191366 1.101826 22 H 3.198512 2.118313 1.125459 2.167973 3.293104 23 H 3.673922 3.293058 2.167975 1.125460 2.118309 16 17 18 19 20 16 H 0.000000 17 H 2.463859 0.000000 18 H 4.313989 2.497821 0.000000 19 H 4.773607 4.149965 2.505708 0.000000 20 H 4.149992 4.773667 4.197658 2.258769 0.000000 21 H 2.497822 4.313989 5.021143 4.197607 2.505685 22 H 4.743188 4.115698 2.507152 1.801294 2.887991 23 H 4.115668 4.743123 4.196879 2.888042 1.801294 21 22 23 21 H 0.000000 22 H 4.196930 0.000000 23 H 2.507176 2.256087 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1337278 0.7586881 0.6177578 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.7008092090 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.874398734683E-01 A.U. after 11 cycles Convg = 0.8543D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=4.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.53D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=6.00D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.90D-07 Max=9.92D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.29D-07 Max=1.17D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.42D-08 Max=1.16D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.60D-09 Max=1.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007345 0.000004668 -0.000572044 2 6 0.002377933 -0.000004358 -0.001721050 3 6 0.002378049 0.000004735 -0.001721132 4 6 0.001007421 -0.000004474 -0.000572064 5 8 0.000357708 0.000000060 0.000060450 6 1 0.000276252 0.000005514 -0.000196714 7 1 0.000276287 -0.000005477 -0.000196730 8 8 0.000597025 -0.000030172 -0.000144871 9 8 0.000597077 0.000030316 -0.000145007 10 6 -0.000888087 -0.000006187 0.000552329 11 6 -0.000888020 0.000006029 0.000552264 12 6 -0.001760549 0.000011485 0.001017965 13 6 -0.001353904 0.000003242 0.000788779 14 6 -0.001354073 -0.000003479 0.000788903 15 6 -0.001760788 -0.000011826 0.001018117 16 1 -0.000052177 0.000001478 0.000033629 17 1 -0.000052171 -0.000001487 0.000033622 18 1 -0.000206590 -0.000008520 0.000119114 19 1 -0.000113951 -0.000008522 0.000007104 20 1 -0.000113968 0.000008483 0.000007125 21 1 -0.000206628 0.000008481 0.000119136 22 1 -0.000062082 0.000003443 0.000085529 23 1 -0.000062110 -0.000003432 0.000085546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378049 RMS 0.000728095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.89782 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506554 -1.136974 -0.320395 2 6 0 0.591050 -0.674932 -1.409854 3 6 0 0.590952 0.674958 -1.409883 4 6 0 1.506387 1.137181 -0.320445 5 8 0 2.046123 0.000157 0.315791 6 1 0 0.040441 -1.378828 -2.034635 7 1 0 0.040239 1.378746 -2.034694 8 8 0 1.850696 2.222789 0.109429 9 8 0 1.851022 -2.222513 0.109525 10 6 0 -2.399465 -0.724339 -0.622706 11 6 0 -2.399626 0.723997 -0.622681 12 6 0 -1.818230 1.408823 0.375657 13 6 0 -1.169123 0.760857 1.540367 14 6 0 -1.169001 -0.760999 1.540367 15 6 0 -1.817932 -1.409070 0.375617 16 1 0 -2.892799 -1.232058 -1.464777 17 1 0 -2.893087 1.231635 -1.464727 18 1 0 -1.806351 2.510527 0.385198 19 1 0 -0.105205 1.128920 1.602326 20 1 0 -0.105028 -1.128889 1.602397 21 1 0 -1.805809 -2.510772 0.385122 22 1 0 -1.683310 1.128264 2.471541 23 1 0 -1.683192 -1.128490 2.471506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496178 0.000000 3 C 2.303999 1.349890 0.000000 4 C 2.274155 2.303998 1.496178 0.000000 5 O 1.410295 2.356020 2.356020 1.410296 0.000000 6 H 2.268611 1.090408 2.216171 3.379015 3.383616 7 H 3.379015 2.216171 1.090408 2.268611 3.383616 8 O 3.404584 3.505955 2.508196 1.217327 2.240730 9 O 1.217327 2.508196 3.505955 3.404584 2.240730 10 C 3.939371 3.092770 3.394153 4.337314 4.600969 11 C 4.337376 3.394228 3.092838 3.939417 4.601017 12 C 4.244968 3.651673 3.087210 3.407554 4.113532 13 C 3.771398 3.723373 3.436454 3.280639 3.523642 14 C 3.280607 3.436421 3.723357 3.771393 3.523629 15 C 3.407443 3.087079 3.651562 4.244878 4.113443 16 H 4.546752 3.528542 3.971932 5.125975 5.392747 17 H 5.126074 3.972055 3.528657 4.546831 5.392826 18 H 4.977696 4.372287 3.512647 3.654893 4.598731 19 H 3.380665 3.579368 3.124759 2.508853 2.749089 20 H 2.508862 3.124781 3.579397 3.380688 2.749099 21 H 3.654698 3.512432 4.372114 4.977552 4.598581 22 H 4.806396 4.846593 4.521417 4.239037 4.452927 23 H 4.239017 4.521377 4.846581 4.806420 4.452948 6 7 8 9 10 6 H 0.000000 7 H 2.757574 0.000000 8 O 4.565707 2.930431 0.000000 9 O 2.930432 4.565707 4.445302 0.000000 10 C 2.893966 3.516935 5.223548 4.565887 0.000000 11 C 3.517017 2.894032 4.565917 5.223605 1.448336 12 C 4.127367 3.043781 3.767550 5.169220 2.425890 13 C 4.338425 3.824318 3.647483 4.479852 2.898005 14 C 3.824277 4.338414 4.479860 3.647446 2.488830 15 C 3.043645 4.127265 5.169147 3.767454 1.343014 16 H 2.991684 3.967847 6.075758 5.095416 1.100109 17 H 3.967983 2.991806 5.095471 6.075851 2.185977 18 H 4.938958 3.247569 3.678700 5.987824 3.439769 19 H 4.420123 3.648490 2.692738 4.157809 3.694450 20 H 3.648511 4.420155 4.157830 2.692732 3.221675 21 H 3.247330 4.938800 5.987707 3.678513 2.135295 22 H 5.437136 4.831100 4.389392 5.412793 3.676871 23 H 4.831033 5.437122 5.412841 4.389363 3.201646 11 12 13 14 15 11 C 0.000000 12 C 1.343014 0.000000 13 C 2.488830 1.482481 0.000000 14 C 2.898004 2.546797 1.521857 0.000000 15 C 2.425890 2.817893 2.546798 1.482481 0.000000 16 H 2.185977 3.393545 3.996706 3.496323 2.138627 17 H 1.100109 2.138627 3.496323 3.996705 3.393545 18 H 2.135295 1.101809 2.191305 3.527537 3.919625 19 H 3.221643 2.125445 1.127488 2.169630 3.298430 20 H 3.694501 3.298475 2.169628 1.127488 2.125448 21 H 3.439769 3.919625 3.527537 2.191305 1.101809 22 H 3.201679 2.118879 1.125372 2.168159 3.293795 23 H 3.676817 3.293748 2.168161 1.125372 2.118875 16 17 18 19 20 16 H 0.000000 17 H 2.463692 0.000000 18 H 4.313898 2.497755 0.000000 19 H 4.769907 4.146040 2.506818 0.000000 20 H 4.146067 4.769968 4.197788 2.257809 0.000000 21 H 2.497756 4.313898 5.021298 4.197737 2.506794 22 H 4.746428 4.119278 2.505717 1.801653 2.888101 23 H 4.119248 4.746364 4.196462 2.888152 1.801653 21 22 23 21 H 0.000000 22 H 4.196514 0.000000 23 H 2.505741 2.256754 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1312904 0.7530133 0.6147220 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.1261408559 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.879140079849E-01 A.U. after 11 cycles Convg = 0.8168D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.48D-03 Max=4.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.44D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=5.97D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.83D-07 Max=9.69D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.27D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.39D-08 Max=1.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000941970 0.000005285 -0.000527906 2 6 0.002277262 -0.000005899 -0.001625227 3 6 0.002277354 0.000006260 -0.001625289 4 6 0.000942031 -0.000005103 -0.000527916 5 8 0.000286547 0.000000052 0.000092397 6 1 0.000269139 0.000006470 -0.000186499 7 1 0.000269166 -0.000006433 -0.000186508 8 8 0.000554592 -0.000027874 -0.000133483 9 8 0.000554615 0.000028012 -0.000133591 10 6 -0.000926333 -0.000003297 0.000560069 11 6 -0.000926269 0.000003131 0.000560011 12 6 -0.001603456 0.000007599 0.000920827 13 6 -0.001246903 0.000002625 0.000717468 14 6 -0.001247063 -0.000002845 0.000717581 15 6 -0.001603680 -0.000007908 0.000920965 16 1 -0.000061413 0.000001177 0.000037580 17 1 -0.000061407 -0.000001188 0.000037575 18 1 -0.000181889 -0.000006626 0.000104057 19 1 -0.000105340 -0.000007107 0.000010134 20 1 -0.000105357 0.000007070 0.000010153 21 1 -0.000181923 0.000006593 0.000104077 22 1 -0.000060809 0.000002871 0.000076754 23 1 -0.000060834 -0.000002863 0.000076770 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277354 RMS 0.000685323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.16314 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512919 -1.136943 -0.323860 2 6 0 0.606482 -0.674876 -1.420956 3 6 0 0.606384 0.674904 -1.420986 4 6 0 1.512752 1.137152 -0.323909 5 8 0 2.047537 0.000157 0.316474 6 1 0 0.061454 -1.378894 -2.050464 7 1 0 0.061253 1.378815 -2.050525 8 8 0 1.853504 2.222723 0.108804 9 8 0 1.853830 -2.222447 0.108900 10 6 0 -2.406023 -0.724345 -0.618829 11 6 0 -2.406183 0.724001 -0.618804 12 6 0 -1.828864 1.408860 0.381773 13 6 0 -1.177443 0.760854 1.545108 14 6 0 -1.177322 -0.760998 1.545109 15 6 0 -1.828567 -1.409109 0.381734 16 1 0 -2.898277 -1.231982 -1.461572 17 1 0 -2.898565 1.231558 -1.461522 18 1 0 -1.820454 2.510560 0.393297 19 1 0 -0.113046 1.128495 1.603070 20 1 0 -0.112870 -1.128467 1.603143 21 1 0 -1.819914 -2.510808 0.393222 22 1 0 -1.688462 1.128553 2.477819 23 1 0 -1.688346 -1.128779 2.477785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496247 0.000000 3 C 2.303971 1.349780 0.000000 4 C 2.274095 2.303971 1.496246 0.000000 5 O 1.410263 2.356050 2.356051 1.410263 0.000000 6 H 2.268579 1.090402 2.216140 3.379015 3.383593 7 H 3.379015 2.216140 1.090402 2.268579 3.383593 8 O 3.404491 3.505897 2.508249 1.217300 2.240664 9 O 1.217300 2.508249 3.505897 3.404491 2.240664 10 C 3.951626 3.117858 3.417009 4.348441 4.608025 11 C 4.348502 3.417083 3.117927 3.951672 4.608071 12 C 4.259876 3.677322 3.117541 3.426107 4.124947 13 C 3.785858 3.747165 3.462245 3.297267 3.533935 14 C 3.297237 3.462212 3.747151 3.785855 3.533923 15 C 3.425998 3.117411 3.677213 4.259787 4.124860 16 H 4.556541 3.548993 3.990052 5.134613 5.398212 17 H 5.134711 3.990173 3.549108 4.556620 5.398290 18 H 4.992992 4.396423 3.542710 3.675717 4.611874 19 H 3.389547 3.593689 3.141375 2.521218 2.756192 20 H 2.521229 3.141399 3.593721 3.389572 2.756205 21 H 3.675525 3.542497 4.396252 4.992849 4.611725 22 H 4.819825 4.870274 4.546735 4.254119 4.461208 23 H 4.254101 4.546696 4.870265 4.819851 4.461231 6 7 8 9 10 6 H 0.000000 7 H 2.757709 0.000000 8 O 4.565690 2.930366 0.000000 9 O 2.930366 4.565691 4.445170 0.000000 10 C 2.926850 3.544078 5.230510 4.573866 0.000000 11 C 3.544157 2.926918 4.573895 5.230566 1.448346 12 C 4.154593 3.080506 3.781100 5.179100 2.425877 13 C 4.363659 3.852897 3.658780 4.489030 2.897903 14 C 3.852856 4.363651 4.489039 3.658744 2.488709 15 C 3.080370 4.154495 5.179029 3.781005 1.342939 16 H 3.021322 3.990232 6.081159 5.101953 1.100103 17 H 3.990365 3.021445 5.102008 6.081252 2.185928 18 H 4.964009 3.285412 3.696181 5.998549 3.439753 19 H 4.434608 3.666305 2.701386 4.162926 3.691557 20 H 3.666325 4.434644 4.162949 2.701381 3.218544 21 H 3.285175 4.963855 5.998434 3.695996 2.135233 22 H 5.463958 4.861073 4.399428 5.421145 3.679314 23 H 4.861007 5.463947 5.421193 4.399402 3.204317 11 12 13 14 15 11 C 0.000000 12 C 1.342939 0.000000 13 C 2.488709 1.482433 0.000000 14 C 2.897903 2.546790 1.521852 0.000000 15 C 2.425877 2.817969 2.546790 1.482433 0.000000 16 H 2.185928 3.393466 3.996597 3.496232 2.138559 17 H 1.100103 2.138558 3.496232 3.996596 3.393466 18 H 2.135233 1.101793 2.191256 3.527517 3.919695 19 H 3.218512 2.124665 1.127591 2.169384 3.297591 20 H 3.691608 3.297636 2.169382 1.127590 2.124668 21 H 3.439753 3.919695 3.527518 2.191256 1.101793 22 H 3.204350 2.119361 1.125297 2.168321 3.294378 23 H 3.679259 3.294332 2.168322 1.125297 2.119358 16 17 18 19 20 16 H 0.000000 17 H 2.463539 0.000000 18 H 4.313799 2.497703 0.000000 19 H 4.766696 4.142639 2.507767 0.000000 20 H 4.142667 4.766758 4.197867 2.256961 0.000000 21 H 2.497704 4.313799 5.021368 4.197815 2.507743 22 H 4.749166 4.122301 2.504516 1.801978 2.888198 23 H 4.122271 4.749101 4.196109 2.888249 1.801978 21 22 23 21 H 0.000000 22 H 4.196161 0.000000 23 H 2.504540 2.257331 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1289383 0.7473958 0.6116769 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.5568913470 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.883610063296E-01 A.U. after 11 cycles Convg = 0.7321D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.45D-03 Max=4.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=2.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=5.92D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.76D-07 Max=9.47D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.26D-07 Max=1.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.37D-08 Max=1.03D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000881832 0.000005850 -0.000488169 2 6 0.002186178 -0.000007228 -0.001538257 3 6 0.002186248 0.000007574 -0.001538299 4 6 0.000881879 -0.000005678 -0.000488172 5 8 0.000217925 0.000000047 0.000121734 6 1 0.000262133 0.000007452 -0.000176621 7 1 0.000262152 -0.000007416 -0.000176626 8 8 0.000511821 -0.000025996 -0.000120489 9 8 0.000511823 0.000026125 -0.000120573 10 6 -0.000957155 -0.000001094 0.000564643 11 6 -0.000957092 0.000000920 0.000564593 12 6 -0.001464710 0.000005054 0.000835366 13 6 -0.001143725 0.000002155 0.000649920 14 6 -0.001143876 -0.000002360 0.000650024 15 6 -0.001464923 -0.000005336 0.000835493 16 1 -0.000069477 0.000000928 0.000040966 17 1 -0.000069471 -0.000000941 0.000040960 18 1 -0.000160584 -0.000004994 0.000091199 19 1 -0.000096959 -0.000005908 0.000011596 20 1 -0.000096974 0.000005873 0.000011614 21 1 -0.000160614 0.000004965 0.000091217 22 1 -0.000058203 0.000002335 0.000068933 23 1 -0.000058227 -0.000002328 0.000068947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186248 RMS 0.000646906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.42845 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519230 -1.136914 -0.327244 2 6 0 0.622156 -0.674825 -1.432088 3 6 0 0.622059 0.674856 -1.432118 4 6 0 1.519064 1.137123 -0.327293 5 8 0 2.048673 0.000157 0.317360 6 1 0 0.083028 -1.378976 -2.066497 7 1 0 0.082830 1.378901 -2.066559 8 8 0 1.856239 2.222664 0.108219 9 8 0 1.856565 -2.222387 0.108314 10 6 0 -2.413147 -0.724346 -0.614688 11 6 0 -2.413307 0.724001 -0.614664 12 6 0 -1.839161 1.408881 0.387636 13 6 0 -1.185499 0.760851 1.549642 14 6 0 -1.185379 -0.760996 1.549643 15 6 0 -1.838866 -1.409132 0.387598 16 1 0 -2.904700 -1.231912 -1.457875 17 1 0 -2.904986 1.231487 -1.457825 18 1 0 -1.833654 2.510565 0.400809 19 1 0 -0.120689 1.128123 1.603935 20 1 0 -0.120514 -1.128097 1.604010 21 1 0 -1.833117 -2.510815 0.400735 22 1 0 -1.693602 1.128799 2.483771 23 1 0 -1.693488 -1.129024 2.483738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496312 0.000000 3 C 2.303947 1.349681 0.000000 4 C 2.274037 2.303947 1.496311 0.000000 5 O 1.410232 2.356081 2.356081 1.410233 0.000000 6 H 2.268540 1.090395 2.216126 3.379021 3.383569 7 H 3.379021 2.216126 1.090395 2.268539 3.383570 8 O 3.404404 3.505845 2.508296 1.217274 2.240604 9 O 1.217274 2.508297 3.505845 3.404404 2.240604 10 C 3.964395 3.143829 3.440702 4.360040 4.615350 11 C 4.360100 3.440775 3.143898 3.964442 4.615397 12 C 4.274449 3.702878 3.147682 3.444220 4.135782 13 C 3.799970 3.770874 3.487915 3.313477 3.543591 14 C 3.313447 3.487883 3.770862 3.799969 3.543581 15 C 3.444112 3.147553 3.702772 4.274363 4.135696 16 H 4.567112 3.570676 4.009296 5.143951 5.404198 17 H 5.144048 4.009417 3.570791 4.567191 5.404276 18 H 5.007594 4.420093 3.572111 3.695564 4.624021 19 H 3.398408 3.608306 3.158282 2.533479 2.762917 20 H 2.533492 3.158307 3.608341 3.398437 2.762933 21 H 3.695374 3.571900 4.419925 5.007454 4.623876 22 H 4.832965 4.893848 4.571929 4.268885 4.468981 23 H 4.268869 4.571892 4.893840 4.832992 4.469006 6 7 8 9 10 6 H 0.000000 7 H 2.757876 0.000000 8 O 4.565685 2.930286 0.000000 9 O 2.930286 4.565685 4.445051 0.000000 10 C 2.960943 3.572321 5.237855 4.582281 0.000000 11 C 3.572398 2.961012 4.582311 5.237911 1.448347 12 C 4.182072 3.117374 3.794246 5.188691 2.425854 13 C 4.389132 3.881694 3.669710 4.497920 2.897802 14 C 3.881653 4.389126 4.497930 3.669675 2.488592 15 C 3.117238 4.181976 5.188622 3.794152 1.342873 16 H 3.052633 4.013997 6.087141 5.109171 1.100096 17 H 4.014129 3.052758 5.109227 6.087233 2.185879 18 H 4.988967 3.322872 3.712656 6.008669 3.439723 19 H 4.449620 3.684676 2.709877 4.168013 3.689078 20 H 3.684697 4.449659 4.168039 2.709874 3.215867 21 H 3.322636 4.988815 6.008556 3.712473 2.135179 22 H 5.490928 4.891192 4.409214 5.429266 3.681350 23 H 4.891128 5.490919 5.429316 4.409190 3.206543 11 12 13 14 15 11 C 0.000000 12 C 1.342873 0.000000 13 C 2.488592 1.482388 0.000000 14 C 2.897801 2.546774 1.521848 0.000000 15 C 2.425854 2.818013 2.546775 1.482388 0.000000 16 H 2.185879 3.393386 3.996488 3.496140 2.138499 17 H 1.100096 2.138499 3.496140 3.996487 3.393386 18 H 2.135179 1.101776 2.191214 3.527491 3.919722 19 H 3.215835 2.123995 1.127677 2.169166 3.296857 20 H 3.689130 3.296903 2.169165 1.127677 2.123999 21 H 3.439723 3.919722 3.527491 2.191214 1.101776 22 H 3.206576 2.119767 1.125234 2.168458 3.294865 23 H 3.681295 3.294818 2.168460 1.125234 2.119764 16 17 18 19 20 16 H 0.000000 17 H 2.463399 0.000000 18 H 4.313696 2.497661 0.000000 19 H 4.763944 4.139731 2.508567 0.000000 20 H 4.139759 4.764006 4.197905 2.256220 0.000000 21 H 2.497662 4.313696 5.021380 4.197853 2.508543 22 H 4.751450 4.124824 2.503522 1.802267 2.888280 23 H 4.124795 4.751385 4.195813 2.888332 1.802268 21 22 23 21 H 0.000000 22 H 4.195865 0.000000 23 H 2.503546 2.257822 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1266713 0.7418487 0.6086315 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.9944469239 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.887836804556E-01 A.U. after 11 cycles Convg = 0.6310D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=4.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.27D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.19D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.70D-07 Max=9.25D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.25D-07 Max=1.14D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.35D-08 Max=9.59D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.52D-09 Max=1.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000826492 0.000006349 -0.000452460 2 6 0.002103214 -0.000008357 -0.001458750 3 6 0.002103260 0.000008689 -0.001458772 4 6 0.000826531 -0.000006189 -0.000452457 5 8 0.000152922 0.000000041 0.000147522 6 1 0.000255234 0.000008413 -0.000167113 7 1 0.000255248 -0.000008378 -0.000167114 8 8 0.000469315 -0.000024536 -0.000106634 9 8 0.000469300 0.000024660 -0.000106700 10 6 -0.000980347 0.000000468 0.000566365 11 6 -0.000980280 -0.000000647 0.000566315 12 6 -0.001342692 0.000003374 0.000760369 13 6 -0.001045404 0.000001809 0.000586544 14 6 -0.001045545 -0.000001998 0.000586639 15 6 -0.001342888 -0.000003630 0.000760483 16 1 -0.000076301 0.000000730 0.000043822 17 1 -0.000076294 -0.000000744 0.000043817 18 1 -0.000142345 -0.000003664 0.000080282 19 1 -0.000088919 -0.000004906 0.000011771 20 1 -0.000088934 0.000004874 0.000011788 21 1 -0.000142375 0.000003638 0.000080297 22 1 -0.000054584 0.000001847 0.000061987 23 1 -0.000054607 -0.000001842 0.000062000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103260 RMS 0.000612362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.69377 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525479 -1.136886 -0.330547 2 6 0 0.638062 -0.674779 -1.443238 3 6 0 0.637965 0.674812 -1.443268 4 6 0 1.525313 1.137097 -0.330597 5 8 0 2.049514 0.000158 0.318446 6 1 0 0.105114 -1.379068 -2.082685 7 1 0 0.104916 1.378997 -2.082747 8 8 0 1.858879 2.222611 0.107684 9 8 0 1.859205 -2.222333 0.107779 10 6 0 -2.420804 -0.724344 -0.610305 11 6 0 -2.420963 0.723998 -0.610281 12 6 0 -1.849141 1.408890 0.393261 13 6 0 -1.193252 0.760848 1.553950 14 6 0 -1.193133 -0.760995 1.553953 15 6 0 -1.848847 -1.409143 0.393224 16 1 0 -2.912028 -1.231849 -1.453712 17 1 0 -2.912314 1.231423 -1.453662 18 1 0 -1.846033 2.510551 0.407790 19 1 0 -0.128086 1.127799 1.604830 20 1 0 -0.127913 -1.127776 1.604907 21 1 0 -1.845498 -2.510803 0.407718 22 1 0 -1.698627 1.129005 2.489413 23 1 0 -1.698515 -1.129229 2.489381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496373 0.000000 3 C 2.303927 1.349591 0.000000 4 C 2.273983 2.303927 1.496373 0.000000 5 O 1.410203 2.356113 2.356113 1.410203 0.000000 6 H 2.268496 1.090389 2.216124 3.379033 3.383546 7 H 3.379033 2.216124 1.090389 2.268496 3.383546 8 O 3.404324 3.505798 2.508340 1.217250 2.240549 9 O 1.217250 2.508340 3.505799 3.404324 2.240549 10 C 3.977638 3.170630 3.465189 4.372075 4.622902 11 C 4.372133 3.465260 3.170698 3.977684 4.622948 12 C 4.288699 3.728349 3.177642 3.461905 4.146039 13 C 3.813689 3.794453 3.513414 3.329216 3.552556 14 C 3.329187 3.513383 3.794443 3.813689 3.552547 15 C 3.461798 3.177515 3.728245 4.288615 4.145955 16 H 4.578426 3.593547 4.029630 5.153959 5.410664 17 H 5.154055 4.029750 3.593662 4.578505 5.410741 18 H 5.021556 4.443350 3.600916 3.714507 4.635228 19 H 3.407164 3.623119 3.175364 2.545524 2.769170 20 H 2.545539 3.175391 3.623157 3.407195 2.769188 21 H 3.714320 3.600708 4.443184 5.021419 4.635085 22 H 4.845750 4.917265 4.596948 4.283260 4.476154 23 H 4.283246 4.596913 4.917259 4.845779 4.476181 6 7 8 9 10 6 H 0.000000 7 H 2.758065 0.000000 8 O 4.565687 2.930198 0.000000 9 O 2.930198 4.565688 4.444943 0.000000 10 C 2.996136 3.601581 5.245545 4.591088 0.000000 11 C 3.601656 2.996205 4.591118 5.245600 1.448342 12 C 4.209766 3.154338 3.806982 5.197991 2.425826 13 C 4.414761 3.910615 3.680209 4.506470 2.897703 14 C 3.910574 4.414757 4.506481 3.680175 2.488480 15 C 3.154202 4.209673 5.197924 3.806889 1.342816 16 H 3.085519 4.039078 6.093670 5.117028 1.100090 17 H 4.039208 3.085645 5.117084 6.093761 2.185831 18 H 5.013838 3.359969 3.728183 6.018220 3.439683 19 H 4.465035 3.703460 2.718104 4.172993 3.686979 20 H 3.703482 4.465076 4.173022 2.718102 3.213607 21 H 3.359735 5.013689 6.018109 3.728002 2.135132 22 H 5.517969 4.921372 4.418649 5.437077 3.683027 23 H 4.921309 5.517963 5.437128 4.418628 3.208378 11 12 13 14 15 11 C 0.000000 12 C 1.342816 0.000000 13 C 2.488480 1.482346 0.000000 14 C 2.897702 2.546754 1.521843 0.000000 15 C 2.425826 2.818034 2.546754 1.482346 0.000000 16 H 2.185831 3.393308 3.996382 3.496048 2.138447 17 H 1.100090 2.138447 3.496048 3.996381 3.393308 18 H 2.135131 1.101760 2.191179 3.527460 3.919722 19 H 3.213574 2.123428 1.127750 2.168976 3.296223 20 H 3.687032 3.296269 2.168974 1.127749 2.123431 21 H 3.439684 3.919722 3.527461 2.191179 1.101760 22 H 3.208411 2.120105 1.125181 2.168573 3.295265 23 H 3.682973 3.295218 2.168574 1.125182 2.120101 16 17 18 19 20 16 H 0.000000 17 H 2.463271 0.000000 18 H 4.313594 2.497625 0.000000 19 H 4.761612 4.137275 2.509232 0.000000 20 H 4.137303 4.761676 4.197910 2.255575 0.000000 21 H 2.497626 4.313594 5.021354 4.197858 2.509207 22 H 4.753336 4.126908 2.502709 1.802522 2.888348 23 H 4.126878 4.753270 4.195567 2.888400 1.802523 21 22 23 21 H 0.000000 22 H 4.195620 0.000000 23 H 2.502733 2.258234 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1244889 0.7363832 0.6055941 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4400391162 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.891844748280E-01 A.U. after 11 cycles Convg = 0.6340D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.38D-03 Max=4.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.19D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=2.43D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.82D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.63D-07 Max=9.11D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.24D-07 Max=1.13D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.33D-08 Max=9.63D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000775487 0.000006800 -0.000420343 2 6 0.002026878 -0.000009319 -0.001385372 3 6 0.002026906 0.000009637 -0.001385378 4 6 0.000775518 -0.000006651 -0.000420333 5 8 0.000092322 0.000000038 0.000169155 6 1 0.000248411 0.000009319 -0.000157976 7 1 0.000248420 -0.000009284 -0.000157976 8 8 0.000427539 -0.000023457 -0.000092569 9 8 0.000427515 0.000023575 -0.000092621 10 6 -0.000995938 0.000001464 0.000565486 11 6 -0.000995869 -0.000001648 0.000565442 12 6 -0.001235546 0.000002223 0.000694577 13 6 -0.000952627 0.000001574 0.000527546 14 6 -0.000952761 -0.000001748 0.000527634 15 6 -0.001235732 -0.000002459 0.000694682 16 1 -0.000081871 0.000000585 0.000046190 17 1 -0.000081864 -0.000000599 0.000046185 18 1 -0.000126824 -0.000002629 0.000071046 19 1 -0.000081297 -0.000004085 0.000010938 20 1 -0.000081311 0.000004054 0.000010954 21 1 -0.000126851 0.000002606 0.000071061 22 1 -0.000050241 0.000001413 0.000055829 23 1 -0.000050264 -0.000001408 0.000055841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026906 RMS 0.000581160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.95910 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531657 -1.136860 -0.333772 2 6 0 0.654187 -0.674737 -1.454395 3 6 0 0.654090 0.674773 -1.454425 4 6 0 1.531491 1.137072 -0.333821 5 8 0 2.050053 0.000158 0.319721 6 1 0 0.127660 -1.379167 -2.098977 7 1 0 0.127462 1.379098 -2.099039 8 8 0 1.861405 2.222563 0.107210 9 8 0 1.861731 -2.222284 0.107304 10 6 0 -2.428951 -0.724339 -0.605702 11 6 0 -2.429110 0.723992 -0.605678 12 6 0 -1.858826 1.408892 0.398666 13 6 0 -1.200673 0.760845 1.558021 14 6 0 -1.200555 -0.760993 1.558024 15 6 0 -1.858534 -1.409147 0.398629 16 1 0 -2.920210 -1.231791 -1.449113 17 1 0 -2.920495 1.231364 -1.449064 18 1 0 -1.857673 2.510526 0.414300 19 1 0 -0.135200 1.127519 1.605671 20 1 0 -0.135028 -1.127499 1.605749 21 1 0 -1.857141 -2.510781 0.414229 22 1 0 -1.703446 1.129175 2.494765 23 1 0 -1.703336 -1.129399 2.494734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496432 0.000000 3 C 2.303910 1.349510 0.000000 4 C 2.273931 2.303909 1.496431 0.000000 5 O 1.410176 2.356144 2.356144 1.410176 0.000000 6 H 2.268451 1.090384 2.216132 3.379049 3.383523 7 H 3.379049 2.216132 1.090384 2.268450 3.383523 8 O 3.404250 3.505757 2.508380 1.217228 2.240498 9 O 1.217228 2.508380 3.505757 3.404250 2.240499 10 C 3.991307 3.198199 3.490413 4.384503 4.630635 11 C 4.384561 3.490484 3.198267 3.991353 4.630680 12 C 4.302638 3.753742 3.207433 3.479178 4.155731 13 C 3.826983 3.817860 3.538699 3.344449 3.560794 14 C 3.344421 3.538669 3.817851 3.826984 3.560786 15 C 3.479072 3.207308 3.753640 4.302555 4.155648 16 H 4.590437 3.617547 4.051004 5.164593 5.417562 17 H 5.164689 4.051122 3.617662 4.590516 5.417639 18 H 5.034937 4.466246 3.629197 3.732626 4.645558 19 H 3.415737 3.638030 3.192514 2.557260 2.774876 20 H 2.557277 3.192543 3.638070 3.415772 2.774897 21 H 3.732441 3.628992 4.466083 5.034802 4.645417 22 H 4.858130 4.940485 4.621749 4.297183 4.482661 23 H 4.297172 4.621716 4.940481 4.858161 4.482690 6 7 8 9 10 6 H 0.000000 7 H 2.758265 0.000000 8 O 4.565697 2.930106 0.000000 9 O 2.930107 4.565697 4.444847 0.000000 10 C 3.032314 3.631770 5.253535 4.600235 0.000000 11 C 3.631843 3.032384 4.600266 5.253589 1.448331 12 C 4.237643 3.191357 3.819310 5.207003 2.425793 13 C 4.440468 3.939577 3.690230 4.514638 2.897609 14 C 3.939537 4.440465 4.514651 3.690197 2.488375 15 C 3.191222 4.237551 5.206936 3.819218 1.342765 16 H 3.119864 4.065397 6.100700 5.125472 1.100084 17 H 4.065526 3.119989 5.125527 6.100790 2.185783 18 H 5.038632 3.396728 3.742829 6.027246 3.439639 19 H 4.480734 3.722520 2.725975 4.177800 3.685219 20 H 3.722544 4.480779 4.177832 2.725974 3.211718 21 H 3.396496 5.038484 6.027138 3.742651 2.135088 22 H 5.545015 4.951537 4.427650 5.444514 3.684395 23 H 4.951475 5.545010 5.444566 4.427632 3.209874 11 12 13 14 15 11 C 0.000000 12 C 1.342765 0.000000 13 C 2.488375 1.482307 0.000000 14 C 2.897608 2.546730 1.521839 0.000000 15 C 2.425793 2.818039 2.546730 1.482307 0.000000 16 H 2.185783 3.393233 3.996281 3.495960 2.138402 17 H 1.100084 2.138401 3.495959 3.996280 3.393233 18 H 2.135088 1.101745 2.191147 3.527427 3.919704 19 H 3.211685 2.122951 1.127809 2.168808 3.295679 20 H 3.685273 3.295726 2.168807 1.127809 2.122954 21 H 3.439639 3.919704 3.527428 2.191147 1.101745 22 H 3.209908 2.120381 1.125138 2.168667 3.295590 23 H 3.684340 3.295543 2.168669 1.125139 2.120377 16 17 18 19 20 16 H 0.000000 17 H 2.463155 0.000000 18 H 4.313494 2.497593 0.000000 19 H 4.759656 4.135221 2.509778 0.000000 20 H 4.135250 4.759720 4.197890 2.255017 0.000000 21 H 2.497593 4.313494 5.021307 4.197837 2.509753 22 H 4.754876 4.128612 2.502049 1.802745 2.888401 23 H 4.128582 4.754810 4.195364 2.888453 1.802745 21 22 23 21 H 0.000000 22 H 4.195417 0.000000 23 H 2.502074 2.258574 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1223901 0.7310082 0.6025719 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.8946979660 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.895654504990E-01 A.U. after 11 cycles Convg = 0.6020D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.64D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.34D-03 Max=4.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.15D-06 Max=5.76D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.57D-07 Max=9.06D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.23D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.32D-08 Max=9.68D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.49D-09 Max=1.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000728325 0.000007185 -0.000391416 2 6 0.001955697 -0.000010113 -0.001316876 3 6 0.001955711 0.000010416 -0.001316874 4 6 0.000728348 -0.000007043 -0.000391405 5 8 0.000036641 0.000000031 0.000186375 6 1 0.000241620 0.000010143 -0.000149180 7 1 0.000241624 -0.000010108 -0.000149176 8 8 0.000386858 -0.000022713 -0.000078801 9 8 0.000386830 0.000022822 -0.000078845 10 6 -0.001004167 0.000001985 0.000562227 11 6 -0.001004102 -0.000002168 0.000562188 12 6 -0.001141307 0.000001367 0.000636759 13 6 -0.000865771 0.000001427 0.000472961 14 6 -0.000865901 -0.000001588 0.000473043 15 6 -0.001141488 -0.000001584 0.000636859 16 1 -0.000086213 0.000000487 0.000048094 17 1 -0.000086205 -0.000000503 0.000048089 18 1 -0.000113643 -0.000001857 0.000063244 19 1 -0.000074143 -0.000003421 0.000009357 20 1 -0.000074156 0.000003392 0.000009373 21 1 -0.000113669 0.000001837 0.000063258 22 1 -0.000045434 0.000001038 0.000050368 23 1 -0.000045456 -0.000001032 0.000050379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955711 RMS 0.000552750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 8.22442 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537758 -1.136835 -0.336920 2 6 0 0.670516 -0.674699 -1.465546 3 6 0 0.670419 0.674738 -1.465576 4 6 0 1.537592 1.137048 -0.336969 5 8 0 2.050287 0.000158 0.321171 6 1 0 0.150616 -1.379267 -2.115327 7 1 0 0.150419 1.379202 -2.115389 8 8 0 1.863802 2.222520 0.106800 9 8 0 1.864127 -2.222240 0.106894 10 6 0 -2.437543 -0.724333 -0.600901 11 6 0 -2.437701 0.723984 -0.600877 12 6 0 -1.868240 1.408888 0.403870 13 6 0 -1.207746 0.760842 1.561848 14 6 0 -1.207629 -0.760992 1.561851 15 6 0 -1.867949 -1.409145 0.403835 16 1 0 -2.929180 -1.231739 -1.444111 17 1 0 -2.929464 1.231310 -1.444063 18 1 0 -1.868662 2.510495 0.420396 19 1 0 -0.142005 1.127276 1.606385 20 1 0 -0.141834 -1.127259 1.606465 21 1 0 -1.868132 -2.510752 0.420326 22 1 0 -1.707986 1.129314 2.499849 23 1 0 -1.707878 -1.129537 2.499819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496487 0.000000 3 C 2.303896 1.349437 0.000000 4 C 2.273883 2.303895 1.496487 0.000000 5 O 1.410150 2.356174 2.356174 1.410151 0.000000 6 H 2.268406 1.090380 2.216147 3.379068 3.383502 7 H 3.379068 2.216147 1.090380 2.268406 3.383502 8 O 3.404182 3.505721 2.508417 1.217207 2.240452 9 O 1.217207 2.508417 3.505721 3.404183 2.240452 10 C 4.005354 3.226470 3.516318 4.397283 4.638504 11 C 4.397339 3.516387 3.226537 4.005399 4.638549 12 C 4.316283 3.779066 3.237067 3.496060 4.164879 13 C 3.839829 3.841062 3.563736 3.359154 3.568291 14 C 3.359128 3.563708 3.841055 3.839833 3.568285 15 C 3.495956 3.236943 3.778965 4.316202 4.164798 16 H 4.603087 3.642604 4.073356 5.175806 5.424840 17 H 5.175900 4.073474 3.642718 4.603165 5.424916 18 H 5.047795 4.488837 3.657024 3.750003 4.655083 19 H 3.424067 3.652953 3.209637 2.568612 2.779984 20 H 2.568631 3.209668 3.652996 3.424105 2.780008 21 H 3.749821 3.656821 4.488676 5.047663 4.654945 22 H 4.870066 4.963476 4.646294 4.310612 4.488457 23 H 4.310603 4.646263 4.963473 4.870098 4.488488 6 7 8 9 10 6 H 0.000000 7 H 2.758469 0.000000 8 O 4.565711 2.930015 0.000000 9 O 2.930016 4.565712 4.444760 0.000000 10 C 3.069363 3.662796 5.261781 4.609671 0.000000 11 C 3.662868 3.069433 4.609701 5.261834 1.448316 12 C 4.265670 3.228395 3.831238 5.215731 2.425758 13 C 4.466187 3.968507 3.699739 4.522397 2.897520 14 C 3.968468 4.466186 4.522411 3.699707 2.488278 15 C 3.228262 4.265580 5.215667 3.831147 1.342720 16 H 3.155541 4.092866 6.108183 5.134442 1.100078 17 H 4.092994 3.155666 5.134498 6.108272 2.185737 18 H 5.063360 3.433178 3.756668 6.035791 3.439590 19 H 4.496613 3.741735 2.733418 4.182379 3.683756 20 H 3.741760 4.496660 4.182414 2.733418 3.210154 21 H 3.432949 5.063214 6.035685 3.756492 2.135047 22 H 5.572004 4.981620 4.436153 5.451526 3.685499 23 H 4.981560 5.572000 5.451580 4.436137 3.211085 11 12 13 14 15 11 C 0.000000 12 C 1.342720 0.000000 13 C 2.488278 1.482271 0.000000 14 C 2.897520 2.546705 1.521834 0.000000 15 C 2.425758 2.818033 2.546705 1.482271 0.000000 16 H 2.185737 3.393161 3.996186 3.495876 2.138361 17 H 1.100078 2.138361 3.495876 3.996186 3.393161 18 H 2.135047 1.101731 2.191119 3.527394 3.919675 19 H 3.210121 2.122554 1.127857 2.168662 3.295215 20 H 3.683811 3.295262 2.168660 1.127857 2.122558 21 H 3.439590 3.919675 3.527394 2.191119 1.101731 22 H 3.211118 2.120606 1.125103 2.168744 3.295851 23 H 3.685444 3.295803 2.168746 1.125104 2.120602 16 17 18 19 20 16 H 0.000000 17 H 2.463049 0.000000 18 H 4.313398 2.497563 0.000000 19 H 4.758028 4.133520 2.510221 0.000000 20 H 4.133548 4.758092 4.197850 2.254535 0.000000 21 H 2.497563 4.313398 5.021247 4.197797 2.510195 22 H 4.756123 4.129994 2.501520 1.802936 2.888440 23 H 4.129965 4.756057 4.195198 2.888493 1.802937 21 22 23 21 H 0.000000 22 H 4.195252 0.000000 23 H 2.501545 2.258851 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203737 0.7257304 0.5995709 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.3592305890 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.899282901426E-01 A.U. after 11 cycles Convg = 0.6280D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.32D-03 Max=4.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.04D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.12D-06 Max=5.68D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.51D-07 Max=9.00D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.22D-07 Max=1.11D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.30D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.48D-09 Max=1.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000684514 0.000007492 -0.000365271 2 6 0.001888278 -0.000010750 -0.001252138 3 6 0.001888284 0.000011041 -0.001252130 4 6 0.000684528 -0.000007358 -0.000365254 5 8 -0.000013857 0.000000026 0.000199125 6 1 0.000234799 0.000010868 -0.000140684 7 1 0.000234802 -0.000010834 -0.000140681 8 8 0.000347569 -0.000022269 -0.000065714 9 8 0.000347536 0.000022370 -0.000065749 10 6 -0.001005421 0.000002126 0.000556751 11 6 -0.001005349 -0.000002309 0.000556712 12 6 -0.001058027 0.000000662 0.000585743 13 6 -0.000784949 0.000001354 0.000422690 14 6 -0.000785074 -0.000001502 0.000422770 15 6 -0.001058197 -0.000000862 0.000585833 16 1 -0.000089389 0.000000432 0.000049566 17 1 -0.000089381 -0.000000448 0.000049562 18 1 -0.000102439 -0.000001304 0.000056638 19 1 -0.000067482 -0.000002889 0.000007268 20 1 -0.000067495 0.000002862 0.000007283 21 1 -0.000102464 0.000001286 0.000056650 22 1 -0.000040383 0.000000713 0.000045509 23 1 -0.000040403 -0.000000708 0.000045520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888284 RMS 0.000526600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 8.48974 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543777 -1.136813 -0.339996 2 6 0 0.687038 -0.674665 -1.476678 3 6 0 0.686941 0.674706 -1.476707 4 6 0 1.543612 1.137027 -0.340045 5 8 0 2.050220 0.000158 0.322779 6 1 0 0.173938 -1.379365 -2.131694 7 1 0 0.173741 1.379304 -2.131756 8 8 0 1.866056 2.222480 0.106458 9 8 0 1.866382 -2.222200 0.106552 10 6 0 -2.446533 -0.724325 -0.595923 11 6 0 -2.446690 0.723974 -0.595900 12 6 0 -1.877408 1.408881 0.408894 13 6 0 -1.214462 0.760839 1.565428 14 6 0 -1.214346 -0.760990 1.565433 15 6 0 -1.877118 -1.409139 0.408859 16 1 0 -2.938871 -1.231692 -1.438741 17 1 0 -2.939154 1.231261 -1.438693 18 1 0 -1.879082 2.510461 0.426131 19 1 0 -0.148485 1.127066 1.606914 20 1 0 -0.148316 -1.127051 1.606995 21 1 0 -1.878555 -2.510720 0.426063 22 1 0 -1.712190 1.129426 2.504686 23 1 0 -1.712084 -1.129649 2.504657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496539 0.000000 3 C 2.303884 1.349371 0.000000 4 C 2.273839 2.303884 1.496539 0.000000 5 O 1.410127 2.356204 2.356204 1.410127 0.000000 6 H 2.268364 1.090376 2.216165 3.379089 3.383483 7 H 3.379090 2.216165 1.090376 2.268364 3.383484 8 O 3.404120 3.505689 2.508452 1.217187 2.240408 9 O 1.217187 2.508453 3.505689 3.404120 2.240408 10 C 4.019728 3.255373 3.542841 4.410369 4.646469 11 C 4.410425 3.542910 3.255440 4.019774 4.646513 12 C 4.329653 3.804329 3.266556 3.512576 4.173509 13 C 3.852221 3.864037 3.588501 3.373323 3.575047 14 C 3.373298 3.588474 3.864030 3.852225 3.575042 15 C 3.512473 3.266435 3.804230 4.329574 4.173430 16 H 4.616316 3.668642 4.096621 5.187544 5.432443 17 H 5.187638 4.096738 3.668755 4.616394 5.432519 18 H 5.060190 4.511173 3.684462 3.766720 4.663874 19 H 3.432106 3.667815 3.226653 2.579523 2.784462 20 H 2.579544 3.226686 3.667861 3.432147 2.784488 21 H 3.766540 3.684262 4.511014 5.060060 4.663738 22 H 4.881534 4.986210 4.670556 4.323516 4.493517 23 H 4.323509 4.670527 4.986209 4.881567 4.493550 6 7 8 9 10 6 H 0.000000 7 H 2.758669 0.000000 8 O 4.565729 2.929928 0.000000 9 O 2.929929 4.565730 4.444680 0.000000 10 C 3.107175 3.694572 5.270239 4.619343 0.000000 11 C 3.694644 3.107244 4.619374 5.270291 1.448299 12 C 4.293823 3.265422 3.842777 5.224186 2.425722 13 C 4.491864 3.997345 3.708717 4.529728 2.897439 14 C 3.997307 4.491864 4.529744 3.708686 2.488189 15 C 3.265291 4.293735 5.224123 3.842688 1.342680 16 H 3.192424 4.121398 6.116067 5.143879 1.100073 17 H 4.121525 3.192549 5.143934 6.116155 2.185693 18 H 5.088036 3.469349 3.769773 6.043898 3.439540 19 H 4.512576 3.760998 2.740379 4.186688 3.682549 20 H 3.761024 4.512626 4.186725 2.740380 3.208869 21 H 3.469123 5.087892 6.043794 3.769600 2.135009 22 H 5.598886 5.011563 4.444110 5.458078 3.686384 23 H 5.011506 5.598884 5.458133 4.444096 3.212056 11 12 13 14 15 11 C 0.000000 12 C 1.342680 0.000000 13 C 2.488189 1.482237 0.000000 14 C 2.897439 2.546678 1.521829 0.000000 15 C 2.425722 2.818019 2.546678 1.482237 0.000000 16 H 2.185693 3.393093 3.996098 3.495798 2.138324 17 H 1.100073 2.138324 3.495798 3.996098 3.393093 18 H 2.135009 1.101717 2.191094 3.527360 3.919638 19 H 3.208835 2.122227 1.127896 2.168533 3.294821 20 H 3.682604 3.294868 2.168531 1.127896 2.122230 21 H 3.439540 3.919639 3.527361 2.191094 1.101717 22 H 3.212089 2.120787 1.125075 2.168805 3.296059 23 H 3.686329 3.296011 2.168807 1.125076 2.120783 16 17 18 19 20 16 H 0.000000 17 H 2.462954 0.000000 18 H 4.313306 2.497534 0.000000 19 H 4.756680 4.132120 2.510577 0.000000 20 H 4.132149 4.756746 4.197796 2.254117 0.000000 21 H 2.497534 4.313306 5.021181 4.197742 2.510551 22 H 4.757125 4.131107 2.501100 1.803101 2.888467 23 H 4.131078 4.757059 4.195063 2.888519 1.803102 21 22 23 21 H 0.000000 22 H 4.195118 0.000000 23 H 2.501125 2.259074 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1184383 0.7205539 0.5965955 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8342238838 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.902743220414E-01 A.U. after 11 cycles Convg = 0.5848D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.29D-03 Max=4.62D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.97D-04 Max=7.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.64D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.10D-06 Max=5.59D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.44D-07 Max=8.91D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.10D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=9.83D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000643570 0.000007740 -0.000341481 2 6 0.001823360 -0.000011253 -0.001190185 3 6 0.001823360 0.000011532 -0.001190173 4 6 0.000643580 -0.000007617 -0.000341465 5 8 -0.000059049 0.000000023 0.000207538 6 1 0.000227894 0.000011490 -0.000132448 7 1 0.000227895 -0.000011456 -0.000132444 8 8 0.000309874 -0.000022058 -0.000053600 9 8 0.000309842 0.000022152 -0.000053630 10 6 -0.001000159 0.000001990 0.000549182 11 6 -0.001000087 -0.000002172 0.000549147 12 6 -0.000983852 0.000000028 0.000540446 13 6 -0.000710073 0.000001339 0.000376543 14 6 -0.000710192 -0.000001474 0.000376619 15 6 -0.000984018 -0.000000213 0.000540531 16 1 -0.000091484 0.000000411 0.000050635 17 1 -0.000091476 -0.000000427 0.000050631 18 1 -0.000092884 -0.000000922 0.000051028 19 1 -0.000061322 -0.000002471 0.000004869 20 1 -0.000061334 0.000002445 0.000004883 21 1 -0.000092908 0.000000905 0.000051040 22 1 -0.000035260 0.000000440 0.000041162 23 1 -0.000035281 -0.000000434 0.000041172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823360 RMS 0.000502213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 8.75507 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.549713 -1.136792 -0.343002 2 6 0 0.703737 -0.674634 -1.487778 3 6 0 0.703640 0.674678 -1.487807 4 6 0 1.549548 1.137007 -0.343051 5 8 0 2.049860 0.000158 0.324526 6 1 0 0.197584 -1.379460 -2.148039 7 1 0 0.197387 1.379402 -2.148101 8 8 0 1.868161 2.222444 0.106184 9 8 0 1.868486 -2.222163 0.106278 10 6 0 -2.455875 -0.724316 -0.590789 11 6 0 -2.456032 0.723964 -0.590766 12 6 0 -1.886353 1.408870 0.413755 13 6 0 -1.220819 0.760836 1.568765 14 6 0 -1.220704 -0.760988 1.568770 15 6 0 -1.886065 -1.409130 0.413721 16 1 0 -2.949213 -1.231650 -1.433034 17 1 0 -2.949496 1.231217 -1.432987 18 1 0 -1.889011 2.510427 0.431557 19 1 0 -0.154634 1.126883 1.607212 20 1 0 -0.154466 -1.126871 1.607294 21 1 0 -1.888487 -2.510688 0.431490 22 1 0 -1.716016 1.129515 2.509297 23 1 0 -1.715913 -1.129737 2.509269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496588 0.000000 3 C 2.303875 1.349312 0.000000 4 C 2.273799 2.303875 1.496588 0.000000 5 O 1.410105 2.356233 2.356233 1.410105 0.000000 6 H 2.268325 1.090374 2.216186 3.379112 3.383467 7 H 3.379112 2.216186 1.090374 2.268325 3.383467 8 O 3.404063 3.505661 2.508486 1.217169 2.240367 9 O 1.217169 2.508486 3.505662 3.404063 2.240367 10 C 4.034386 3.284845 3.569925 4.423721 4.654494 11 C 4.423776 3.569992 3.284911 4.034431 4.654537 12 C 4.342767 3.829541 3.295913 3.528750 4.181651 13 C 3.864155 3.886765 3.612977 3.386957 3.581076 14 C 3.386933 3.612951 3.886760 3.864161 3.581072 15 C 3.528650 3.295794 3.829444 4.342690 4.181573 16 H 4.630066 3.695580 4.120731 5.199755 5.440322 17 H 5.199848 4.120847 3.695692 4.630144 5.440396 18 H 5.072176 4.533299 3.711573 3.782854 4.672003 19 H 3.439819 3.682557 3.243496 2.589954 2.788294 20 H 2.589977 3.243532 3.682605 3.439863 2.788323 21 H 3.782677 3.711375 4.533142 5.072049 4.671870 22 H 4.892520 5.008669 4.694514 4.335880 4.497833 23 H 4.335876 4.694487 5.008670 4.892555 4.497868 6 7 8 9 10 6 H 0.000000 7 H 2.758862 0.000000 8 O 4.565749 2.929848 0.000000 9 O 2.929848 4.565750 4.444608 0.000000 10 C 3.145646 3.727016 5.278869 4.629206 0.000000 11 C 3.727086 3.145715 4.629236 5.278919 1.448280 12 C 4.322080 3.302415 3.853943 5.232376 2.425685 13 C 4.517452 4.026043 3.717154 4.536624 2.897363 14 C 4.026006 4.517453 4.536641 3.717124 2.488109 15 C 3.302286 4.321992 5.232315 3.853854 1.342644 16 H 3.230390 4.150904 6.124301 5.153720 1.100068 17 H 4.151030 3.230514 5.153775 6.124388 2.185651 18 H 5.112672 3.505269 3.782214 6.051611 3.439489 19 H 4.528546 3.780219 2.746823 4.190695 3.681556 20 H 3.780248 4.528598 4.190736 2.746825 3.207819 21 H 3.505045 5.112529 6.051509 3.782043 2.134972 22 H 5.625621 5.041320 4.451491 5.464147 3.687087 23 H 5.041265 5.625619 5.464204 4.451480 3.212829 11 12 13 14 15 11 C 0.000000 12 C 1.342644 0.000000 13 C 2.488109 1.482205 0.000000 14 C 2.897363 2.546652 1.521824 0.000000 15 C 2.425685 2.818001 2.546652 1.482206 0.000000 16 H 2.185651 3.393030 3.996017 3.495726 2.138291 17 H 1.100068 2.138291 3.495726 3.996017 3.393030 18 H 2.134972 1.101703 2.191071 3.527328 3.919599 19 H 3.207785 2.121959 1.127927 2.168419 3.294486 20 H 3.681612 3.294534 2.168417 1.127926 2.121962 21 H 3.439489 3.919599 3.527328 2.191070 1.101703 22 H 3.212863 2.120932 1.125053 2.168854 3.296222 23 H 3.687032 3.296174 2.168855 1.125054 2.120928 16 17 18 19 20 16 H 0.000000 17 H 2.462868 0.000000 18 H 4.313220 2.497504 0.000000 19 H 4.755571 4.130974 2.510861 0.000000 20 H 4.131003 4.755637 4.197730 2.253754 0.000000 21 H 2.497505 4.313220 5.021114 4.197676 2.510835 22 H 4.757926 4.131999 2.500770 1.803242 2.888482 23 H 4.131970 4.757859 4.194955 2.888535 1.803242 21 22 23 21 H 0.000000 22 H 4.195010 0.000000 23 H 2.500794 2.259252 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1165822 0.7154813 0.5936493 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3200625315 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.906045588910E-01 A.U. after 11 cycles Convg = 0.5668D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=4.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.91D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.07D-06 Max=5.46D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.37D-07 Max=8.73D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.28D-08 Max=9.89D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.46D-09 Max=1.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000605059 0.000007922 -0.000319681 2 6 0.001759856 -0.000011635 -0.001130214 3 6 0.001759845 0.000011902 -0.001130193 4 6 0.000605061 -0.000007803 -0.000319666 5 8 -0.000098969 0.000000018 0.000211857 6 1 0.000220862 0.000012005 -0.000124428 7 1 0.000220861 -0.000011973 -0.000124424 8 8 0.000273935 -0.000022040 -0.000042634 9 8 0.000273904 0.000022126 -0.000042662 10 6 -0.000988886 0.000001649 0.000539643 11 6 -0.000988819 -0.000001826 0.000539611 12 6 -0.000917158 -0.000000583 0.000499918 13 6 -0.000640903 0.000001377 0.000334267 14 6 -0.000641018 -0.000001500 0.000334340 15 6 -0.000917323 0.000000411 0.000500000 16 1 -0.000092596 0.000000420 0.000051326 17 1 -0.000092587 -0.000000437 0.000051322 18 1 -0.000084675 -0.000000667 0.000046228 19 1 -0.000055654 -0.000002147 0.000002324 20 1 -0.000055665 0.000002123 0.000002338 21 1 -0.000084698 0.000000652 0.000046239 22 1 -0.000030206 0.000000211 0.000037239 23 1 -0.000030226 -0.000000205 0.000037249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759856 RMS 0.000479155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.02040 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555565 -1.136773 -0.345945 2 6 0 0.720603 -0.674607 -1.498834 3 6 0 0.720505 0.674653 -1.498864 4 6 0 1.555400 1.136990 -0.345993 5 8 0 2.049216 0.000159 0.326390 6 1 0 0.221520 -1.379549 -2.164331 7 1 0 0.221322 1.379494 -2.164392 8 8 0 1.870109 2.222411 0.105978 9 8 0 1.870433 -2.222130 0.106071 10 6 0 -2.465527 -0.724307 -0.585515 11 6 0 -2.465683 0.723953 -0.585492 12 6 0 -1.895098 1.408859 0.418471 13 6 0 -1.226823 0.760833 1.571864 14 6 0 -1.226709 -0.760986 1.571870 15 6 0 -1.894812 -1.409120 0.418438 16 1 0 -2.960141 -1.231613 -1.427023 17 1 0 -2.960422 1.231178 -1.426976 18 1 0 -1.898519 2.510393 0.436717 19 1 0 -0.160451 1.126722 1.607244 20 1 0 -0.160285 -1.126713 1.607328 21 1 0 -1.897997 -2.510656 0.436652 22 1 0 -1.719438 1.129586 2.513702 23 1 0 -1.719336 -1.129807 2.513675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496635 0.000000 3 C 2.303869 1.349259 0.000000 4 C 2.273763 2.303868 1.496634 0.000000 5 O 1.410084 2.356261 2.356261 1.410085 0.000000 6 H 2.268291 1.090373 2.216208 3.379135 3.383453 7 H 3.379135 2.216208 1.090373 2.268291 3.383453 8 O 3.404011 3.505638 2.508517 1.217152 2.240328 9 O 1.217152 2.508518 3.505638 3.404011 2.240328 10 C 4.049285 3.314822 3.597513 4.437302 4.662544 11 C 4.437356 3.597580 3.314887 4.049330 4.662587 12 C 4.355646 3.854708 3.325149 3.544609 4.189335 13 C 3.875640 3.909238 3.637154 3.400064 3.586399 14 C 3.400041 3.637129 3.909234 3.875647 3.586397 15 C 3.544511 3.325031 3.854613 4.355570 4.189259 16 H 4.644279 3.723343 4.145620 5.212390 5.448428 17 H 5.212481 4.145735 3.723455 4.644356 5.448502 18 H 5.083805 4.555258 3.738409 3.798477 4.679536 19 H 3.447183 3.697129 3.260116 2.599882 2.791480 20 H 2.599907 3.260155 3.697180 3.447230 2.791511 21 H 3.798303 3.738215 4.555103 5.083680 4.679405 22 H 4.903020 5.030840 4.718153 4.347697 4.501409 23 H 4.347695 4.718129 5.030842 4.903057 4.501446 6 7 8 9 10 6 H 0.000000 7 H 2.759043 0.000000 8 O 4.565771 2.929775 0.000000 9 O 2.929775 4.565771 4.444541 0.000000 10 C 3.184686 3.760052 5.287631 4.639215 0.000000 11 C 3.760122 3.184754 4.639246 5.287681 1.448260 12 C 4.350420 3.339353 3.864751 5.240315 2.425649 13 C 4.542916 4.054562 3.725053 4.543084 2.897294 14 C 4.054527 4.542918 4.543102 3.725023 2.488036 15 C 3.339226 4.350334 5.240255 3.864664 1.342612 16 H 3.269323 4.181304 6.132836 5.163908 1.100063 17 H 4.181428 3.269446 5.163963 6.132922 2.185611 18 H 5.137282 3.540964 3.794058 6.058968 3.439438 19 H 4.544455 3.799326 2.752727 4.194380 3.680743 20 H 3.799356 4.544510 4.194423 2.752731 3.206965 21 H 3.540744 5.137140 6.058869 3.793890 2.134937 22 H 5.652173 5.070854 4.458278 5.469722 3.687643 23 H 5.070802 5.652173 5.469780 4.458270 3.213441 11 12 13 14 15 11 C 0.000000 12 C 1.342612 0.000000 13 C 2.488036 1.482176 0.000000 14 C 2.897294 2.546625 1.521819 0.000000 15 C 2.425649 2.817979 2.546625 1.482176 0.000000 16 H 2.185612 3.392971 3.995942 3.495659 2.138261 17 H 1.100063 2.138261 3.495659 3.995942 3.392971 18 H 2.134937 1.101690 2.191049 3.527296 3.919558 19 H 3.206931 2.121740 1.127951 2.168317 3.294202 20 H 3.680800 3.294250 2.168315 1.127951 2.121743 21 H 3.439439 3.919558 3.527297 2.191048 1.101690 22 H 3.213475 2.121047 1.125036 2.168891 3.296349 23 H 3.687587 3.296301 2.168893 1.125036 2.121043 16 17 18 19 20 16 H 0.000000 17 H 2.462790 0.000000 18 H 4.313139 2.497475 0.000000 19 H 4.754659 4.130040 2.511086 0.000000 20 H 4.130070 4.754725 4.197657 2.253436 0.000000 21 H 2.497475 4.313139 5.021048 4.197603 2.511060 22 H 4.758562 4.132711 2.500512 1.803361 2.888487 23 H 4.132681 4.758494 4.194868 2.888541 1.803362 21 22 23 21 H 0.000000 22 H 4.194923 0.000000 23 H 2.500537 2.259393 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1148039 0.7105132 0.5907345 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8169613464 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.909197465302E-01 A.U. after 11 cycles Convg = 0.4792D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.24D-03 Max=4.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.84D-04 Max=8.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.04D-06 Max=5.22D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.31D-07 Max=8.49D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.19D-07 Max=1.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.27D-08 Max=9.82D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000568598 0.000008038 -0.000299536 2 6 0.001696882 -0.000011909 -0.001071606 3 6 0.001696867 0.000012164 -0.001071588 4 6 0.000568600 -0.000007931 -0.000299518 5 8 -0.000133748 0.000000016 0.000212441 6 1 0.000213668 0.000012423 -0.000116589 7 1 0.000213667 -0.000012391 -0.000116585 8 8 0.000239849 -0.000022167 -0.000032926 9 8 0.000239823 0.000022248 -0.000032952 10 6 -0.000972197 0.000001179 0.000528270 11 6 -0.000972127 -0.000001353 0.000528239 12 6 -0.000856504 -0.000001181 0.000463335 13 6 -0.000577140 0.000001454 0.000295584 14 6 -0.000577253 -0.000001565 0.000295652 15 6 -0.000856662 0.000001021 0.000463414 16 1 -0.000092811 0.000000453 0.000051657 17 1 -0.000092802 -0.000000468 0.000051653 18 1 -0.000077546 -0.000000504 0.000042081 19 1 -0.000050464 -0.000001898 -0.000000243 20 1 -0.000050475 0.000001874 -0.000000229 21 1 -0.000077568 0.000000491 0.000042091 22 1 -0.000025320 0.000000015 0.000033673 23 1 -0.000025339 -0.000000008 0.000033682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696882 RMS 0.000457070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.28573 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.561334 -1.136756 -0.348827 2 6 0 0.737624 -0.674582 -1.509837 3 6 0 0.737526 0.674631 -1.509866 4 6 0 1.561168 1.136974 -0.348876 5 8 0 2.048299 0.000159 0.328355 6 1 0 0.245715 -1.379631 -2.180540 7 1 0 0.245517 1.379580 -2.180600 8 8 0 1.871895 2.222380 0.105835 9 8 0 1.872220 -2.222098 0.105928 10 6 0 -2.475450 -0.724297 -0.580117 11 6 0 -2.475605 0.723942 -0.580095 12 6 0 -1.903663 1.408846 0.423057 13 6 0 -1.232482 0.760830 1.574732 14 6 0 -1.232369 -0.760984 1.574739 15 6 0 -1.903379 -1.409109 0.423025 16 1 0 -2.971590 -1.231579 -1.420734 17 1 0 -2.971871 1.231142 -1.420687 18 1 0 -1.907666 2.510360 0.441650 19 1 0 -0.165943 1.126581 1.606985 20 1 0 -0.165779 -1.126574 1.607071 21 1 0 -1.907147 -2.510625 0.441586 22 1 0 -1.722438 1.129642 2.517916 23 1 0 -1.722339 -1.129862 2.517890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496678 0.000000 3 C 2.303864 1.349212 0.000000 4 C 2.273730 2.303864 1.496678 0.000000 5 O 1.410066 2.356287 2.356288 1.410066 0.000000 6 H 2.268262 1.090372 2.216230 3.379158 3.383442 7 H 3.379159 2.216230 1.090372 2.268262 3.383442 8 O 3.403963 3.505618 2.508548 1.217136 2.240291 9 O 1.217136 2.508548 3.505618 3.403963 2.240291 10 C 4.064386 3.345249 3.625555 4.451077 4.670595 11 C 4.451130 3.625621 3.345313 4.064431 4.670637 12 C 4.368306 3.879839 3.354273 3.560176 4.196591 13 C 3.886684 3.931448 3.661025 3.412657 3.591044 14 C 3.412636 3.661003 3.931445 3.886693 3.591043 15 C 3.560079 3.354158 3.879745 4.368232 4.196517 16 H 4.658903 3.751860 4.171226 5.225401 5.456718 17 H 5.225492 4.171340 3.751971 4.658979 5.456791 18 H 5.095122 4.577085 3.765018 3.813650 4.686534 19 H 3.454183 3.711495 3.276473 2.609294 2.794028 20 H 2.609321 3.276514 3.711549 3.454233 2.794062 21 H 3.813479 3.764826 4.576932 5.094999 4.686406 22 H 4.913037 5.052714 4.741465 4.358970 4.504261 23 H 4.358970 4.741443 5.052717 4.913075 4.504300 6 7 8 9 10 6 H 0.000000 7 H 2.759212 0.000000 8 O 4.565792 2.929711 0.000000 9 O 2.929711 4.565793 4.444478 0.000000 10 C 3.224214 3.793614 5.296494 4.649333 0.000000 11 C 3.793683 3.224281 4.649364 5.296543 1.448239 12 C 4.378830 3.376221 3.875218 5.248011 2.425613 13 C 4.568228 4.082873 3.732418 4.549112 2.897231 14 C 4.082839 4.568231 4.549132 3.732390 2.487971 15 C 3.376096 4.378745 5.247954 3.875132 1.342582 16 H 3.309121 4.212520 6.141629 5.174391 1.100058 17 H 4.212644 3.309242 5.174446 6.141713 2.185574 18 H 5.161876 3.576459 3.805363 6.066004 3.439389 19 H 4.560253 3.818260 2.758082 4.197729 3.680080 20 H 3.818293 4.560310 4.197776 2.758086 3.206274 21 H 3.576242 5.161736 6.065907 3.805197 2.134903 22 H 5.678518 5.100135 4.464465 5.474798 3.688079 23 H 5.100085 5.678518 5.474857 4.464459 3.213924 11 12 13 14 15 11 C 0.000000 12 C 1.342582 0.000000 13 C 2.487970 1.482149 0.000000 14 C 2.897231 2.546599 1.521814 0.000000 15 C 2.425613 2.817955 2.546600 1.482149 0.000000 16 H 2.185575 3.392916 3.995874 3.495598 2.138233 17 H 1.100058 2.138233 3.495598 3.995874 3.392916 18 H 2.134902 1.101678 2.191028 3.527266 3.919516 19 H 3.206240 2.121563 1.127971 2.168226 3.293959 20 H 3.680136 3.294008 2.168224 1.127970 2.121566 21 H 3.439389 3.919516 3.527266 2.191028 1.101678 22 H 3.213958 2.121139 1.125022 2.168921 3.296448 23 H 3.688023 3.296399 2.168922 1.125023 2.121135 16 17 18 19 20 16 H 0.000000 17 H 2.462721 0.000000 18 H 4.313063 2.497445 0.000000 19 H 4.753909 4.129281 2.511264 0.000000 20 H 4.129310 4.753977 4.197579 2.253155 0.000000 21 H 2.497445 4.313063 5.020985 4.197524 2.511237 22 H 4.759066 4.133277 2.500314 1.803463 2.888484 23 H 4.133247 4.758998 4.194799 2.888538 1.803464 21 22 23 21 H 0.000000 22 H 4.194854 0.000000 23 H 2.500340 2.259504 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1131021 0.7056492 0.5878525 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.3250027570 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.912204179224E-01 A.U. after 11 cycles Convg = 0.5538D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.22D-03 Max=4.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.78D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.66D-05 Max=2.27D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-06 Max=4.70D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.24D-07 Max=8.51D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.18D-07 Max=1.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.29D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.44D-09 Max=1.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533860 0.000008102 -0.000280780 2 6 0.001633788 -0.000012097 -0.001013942 3 6 0.001633771 0.000012341 -0.001013922 4 6 0.000533856 -0.000008000 -0.000280763 5 8 -0.000163591 0.000000011 0.000209692 6 1 0.000206304 0.000012752 -0.000108904 7 1 0.000206300 -0.000012721 -0.000108900 8 8 0.000207701 -0.000022412 -0.000024485 9 8 0.000207680 0.000022485 -0.000024509 10 6 -0.000950642 0.000000635 0.000515186 11 6 -0.000950572 -0.000000803 0.000515158 12 6 -0.000800725 -0.000001777 0.000430005 13 6 -0.000518415 0.000001567 0.000260201 14 6 -0.000518525 -0.000001669 0.000260268 15 6 -0.000800877 0.000001629 0.000430078 16 1 -0.000092243 0.000000502 0.000051665 17 1 -0.000092235 -0.000000517 0.000051661 18 1 -0.000071294 -0.000000406 0.000038466 19 1 -0.000045723 -0.000001711 -0.000002733 20 1 -0.000045734 0.000001689 -0.000002720 21 1 -0.000071316 0.000000393 0.000038476 22 1 -0.000020675 -0.000000151 0.000030395 23 1 -0.000020694 0.000000158 0.000030405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633788 RMS 0.000435675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.55106 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567019 -1.136741 -0.351654 2 6 0 0.754790 -0.674560 -1.520774 3 6 0 0.754693 0.674611 -1.520803 4 6 0 1.566853 1.136960 -0.351702 5 8 0 2.047121 0.000159 0.330400 6 1 0 0.270144 -1.379706 -2.196644 7 1 0 0.269946 1.379659 -2.196703 8 8 0 1.873519 2.222352 0.105752 9 8 0 1.873843 -2.222069 0.105846 10 6 0 -2.485609 -0.724288 -0.574608 11 6 0 -2.485764 0.723931 -0.574587 12 6 0 -1.912067 1.408833 0.427528 13 6 0 -1.237807 0.760827 1.577376 14 6 0 -1.237695 -0.760982 1.577383 15 6 0 -1.911784 -1.409098 0.427496 16 1 0 -2.983507 -1.231549 -1.414192 17 1 0 -2.983786 1.231110 -1.414145 18 1 0 -1.916504 2.510329 0.446389 19 1 0 -0.171118 1.126454 1.606419 20 1 0 -0.170955 -1.126451 1.606506 21 1 0 -1.915988 -2.510595 0.446326 22 1 0 -1.725008 1.129685 2.521956 23 1 0 -1.724911 -1.129905 2.521931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496719 0.000000 3 C 2.303861 1.349171 0.000000 4 C 2.273700 2.303861 1.496719 0.000000 5 O 1.410048 2.356312 2.356312 1.410048 0.000000 6 H 2.268237 1.090373 2.216251 3.379182 3.383433 7 H 3.379182 2.216251 1.090373 2.268237 3.383434 8 O 3.403919 3.505601 2.508576 1.217121 2.240256 9 O 1.217121 2.508577 3.505601 3.403919 2.240256 10 C 4.079659 3.376076 3.654006 4.465017 4.678622 11 C 4.465069 3.654071 3.376139 4.079703 4.678663 12 C 4.380766 3.904937 3.383295 3.575472 4.203447 13 C 3.897302 3.953392 3.684590 3.424753 3.595040 14 C 3.424734 3.684569 3.953390 3.897312 3.595041 15 C 3.575377 3.383182 3.904845 4.380693 4.203375 16 H 4.673891 3.781066 4.197493 5.238749 5.465155 17 H 5.238838 4.197606 3.781176 4.673967 5.465227 18 H 5.106165 4.598810 3.791437 3.828429 4.693051 19 H 3.460812 3.725627 3.292538 2.618185 2.795952 20 H 2.618215 3.292581 3.725683 3.460864 2.795989 21 H 3.828261 3.791248 4.598660 5.106044 4.692926 22 H 4.922576 5.074284 4.764442 4.369704 4.506407 23 H 4.369707 4.764422 5.074289 4.922616 4.506448 6 7 8 9 10 6 H 0.000000 7 H 2.759365 0.000000 8 O 4.565814 2.929655 0.000000 9 O 2.929656 4.565814 4.444420 0.000000 10 C 3.264161 3.827645 5.305428 4.659527 0.000000 11 C 3.827713 3.264227 4.659557 5.305476 1.448219 12 C 4.407298 3.413008 3.885359 5.255478 2.425579 13 C 4.593367 4.110954 3.739262 4.554715 2.897173 14 C 4.110922 4.593370 4.554737 3.739234 2.487911 15 C 3.412885 4.407213 5.255422 3.885274 1.342555 16 H 3.349691 4.244489 6.150639 5.185122 1.100053 17 H 4.244612 3.349811 5.185177 6.150722 2.185540 18 H 5.186466 3.611774 3.816181 6.072750 3.439340 19 H 4.575898 3.836977 2.762884 4.200737 3.679538 20 H 3.837011 4.575957 4.200787 2.762890 3.205717 21 H 3.611561 5.186326 6.072655 3.816018 2.134869 22 H 5.704635 5.129139 4.470050 5.479377 3.688420 23 H 5.129092 5.704636 5.479438 4.470047 3.214302 11 12 13 14 15 11 C 0.000000 12 C 1.342555 0.000000 13 C 2.487911 1.482123 0.000000 14 C 2.897173 2.546574 1.521809 0.000000 15 C 2.425579 2.817931 2.546574 1.482123 0.000000 16 H 2.185540 3.392865 3.995811 3.495542 2.138207 17 H 1.100053 2.138207 3.495541 3.995811 3.392864 18 H 2.134869 1.101666 2.191008 3.527237 3.919475 19 H 3.205682 2.121421 1.127986 2.168143 3.293752 20 H 3.679595 3.293801 2.168142 1.127985 2.121424 21 H 3.439340 3.919475 3.527237 2.191008 1.101666 22 H 3.214337 2.121212 1.125012 2.168943 3.296523 23 H 3.688363 3.296474 2.168945 1.125013 2.121208 16 17 18 19 20 16 H 0.000000 17 H 2.462659 0.000000 18 H 4.312992 2.497414 0.000000 19 H 4.753294 4.128664 2.511404 0.000000 20 H 4.128694 4.753362 4.197497 2.252905 0.000000 21 H 2.497415 4.312992 5.020924 4.197442 2.511377 22 H 4.759465 4.133727 2.500165 1.803550 2.888473 23 H 4.133697 4.759396 4.194744 2.888528 1.803550 21 22 23 21 H 0.000000 22 H 4.194801 0.000000 23 H 2.500190 2.259590 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1114754 0.7008880 0.5850040 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.8441744238 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.915069480307E-01 A.U. after 11 cycles Convg = 0.6166D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.79D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.20D-03 Max=4.81D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.73D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.67D-05 Max=2.28D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.98D-06 Max=4.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.17D-07 Max=8.53D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.17D-07 Max=1.06D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000500591 0.000008118 -0.000263148 2 6 0.001570157 -0.000012213 -0.000956976 3 6 0.001570136 0.000012446 -0.000956954 4 6 0.000500586 -0.000008024 -0.000263129 5 8 -0.000188748 0.000000009 0.000204043 6 1 0.000198775 0.000013006 -0.000101362 7 1 0.000198771 -0.000012975 -0.000101358 8 8 0.000177511 -0.000022731 -0.000017312 9 8 0.000177495 0.000022798 -0.000017336 10 6 -0.000924849 0.000000053 0.000500575 11 6 -0.000924782 -0.000000215 0.000500550 12 6 -0.000748867 -0.000002367 0.000399355 13 6 -0.000464366 0.000001710 0.000227843 14 6 -0.000464471 -0.000001803 0.000227908 15 6 -0.000749015 0.000002229 0.000399425 16 1 -0.000090985 0.000000566 0.000051375 17 1 -0.000090977 -0.000000581 0.000051372 18 1 -0.000065732 -0.000000352 0.000035273 19 1 -0.000041408 -0.000001575 -0.000005082 20 1 -0.000041418 0.000001554 -0.000005069 21 1 -0.000065754 0.000000341 0.000035282 22 1 -0.000016316 -0.000000293 0.000027357 23 1 -0.000016335 0.000000300 0.000027366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570157 RMS 0.000414772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.81640 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572622 -1.136727 -0.354428 2 6 0 0.772095 -0.674540 -1.531637 3 6 0 0.771997 0.674594 -1.531666 4 6 0 1.572456 1.136947 -0.354476 5 8 0 2.045695 0.000159 0.332509 6 1 0 0.294789 -1.379774 -2.212622 7 1 0 0.294590 1.379730 -2.212681 8 8 0 1.874977 2.222325 0.105727 9 8 0 1.875302 -2.222041 0.105820 10 6 0 -2.495974 -0.724279 -0.569000 11 6 0 -2.496128 0.723920 -0.568979 12 6 0 -1.920324 1.408819 0.431895 13 6 0 -1.242810 0.760824 1.579804 14 6 0 -1.242700 -0.760980 1.579812 15 6 0 -1.920043 -1.409086 0.431864 16 1 0 -2.995841 -1.231523 -1.407417 17 1 0 -2.996118 1.231081 -1.407371 18 1 0 -1.925077 2.510299 0.450961 19 1 0 -0.175984 1.126340 1.605534 20 1 0 -0.175823 -1.126339 1.605623 21 1 0 -1.924564 -2.510567 0.450899 22 1 0 -1.727145 1.129719 2.525832 23 1 0 -1.727050 -1.129938 2.525808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496757 0.000000 3 C 2.303860 1.349134 0.000000 4 C 2.273674 2.303860 1.496757 0.000000 5 O 1.410032 2.356336 2.356336 1.410032 0.000000 6 H 2.268218 1.090374 2.216271 3.379204 3.383427 7 H 3.379205 2.216271 1.090374 2.268218 3.383427 8 O 3.403879 3.505586 2.508603 1.217108 2.240222 9 O 1.217108 2.508604 3.505586 3.403879 2.240222 10 C 4.095073 3.407259 3.682825 4.479096 4.686607 11 C 4.479147 3.682890 3.407321 4.095116 4.686648 12 C 4.393038 3.930008 3.412221 3.590516 4.209930 13 C 3.907506 3.975069 3.707846 3.436368 3.598419 14 C 3.436350 3.707827 3.975068 3.907518 3.598421 15 C 3.590423 3.412110 3.929917 4.392967 4.209860 16 H 4.689202 3.810905 4.224372 5.252396 5.473707 17 H 5.252484 4.224484 3.811013 4.689277 5.473777 18 H 5.116967 4.620458 3.817700 3.842859 4.699135 19 H 3.467066 3.739501 3.308288 2.626556 2.797273 20 H 2.626589 3.308334 3.739559 3.467122 2.797313 21 H 3.842694 3.817514 4.620309 5.116848 4.699012 22 H 4.931646 5.095547 4.787080 4.379908 4.507870 23 H 4.379914 4.787063 5.095554 4.931688 4.507914 6 7 8 9 10 6 H 0.000000 7 H 2.759504 0.000000 8 O 4.565835 2.929608 0.000000 9 O 2.929609 4.565835 4.444366 0.000000 10 C 3.304470 3.862096 5.314409 4.669767 0.000000 11 C 3.862164 3.304535 4.669797 5.314455 1.448199 12 C 4.435814 3.449706 3.895188 5.262723 2.425546 13 C 4.618318 4.138790 3.745595 4.559905 2.897121 14 C 4.138760 4.618322 4.559928 3.745569 2.487857 15 C 3.449586 4.435731 5.262669 3.895105 1.342530 16 H 3.390955 4.277151 6.159832 5.196060 1.100048 17 H 4.277273 3.391074 5.196114 6.159914 2.185508 18 H 5.211060 3.646930 3.826556 6.079231 3.439293 19 H 4.591356 3.855440 2.767138 4.203401 3.679095 20 H 3.855477 4.591418 4.203453 2.767144 3.205267 21 H 3.646720 5.210922 6.079138 3.826396 2.134837 22 H 5.730508 5.157851 4.475040 5.483464 3.688685 23 H 5.157807 5.730510 5.483526 4.475039 3.214598 11 12 13 14 15 11 C 0.000000 12 C 1.342530 0.000000 13 C 2.487857 1.482099 0.000000 14 C 2.897121 2.546550 1.521804 0.000000 15 C 2.425546 2.817905 2.546550 1.482099 0.000000 16 H 2.185508 3.392817 3.995754 3.495490 2.138182 17 H 1.100048 2.138182 3.495490 3.995754 3.392817 18 H 2.134836 1.101655 2.190990 3.527209 3.919434 19 H 3.205232 2.121308 1.127998 2.168068 3.293573 20 H 3.679153 3.293623 2.168066 1.127998 2.121311 21 H 3.439293 3.919434 3.527210 2.190990 1.101655 22 H 3.214633 2.121270 1.125004 2.168959 3.296580 23 H 3.688627 3.296531 2.168961 1.125005 2.121267 16 17 18 19 20 16 H 0.000000 17 H 2.462604 0.000000 18 H 4.312926 2.497384 0.000000 19 H 4.752787 4.128163 2.511515 0.000000 20 H 4.128193 4.752855 4.197412 2.252679 0.000000 21 H 2.497384 4.312926 5.020866 4.197357 2.511487 22 H 4.759779 4.134085 2.500053 1.803623 2.888457 23 H 4.134055 4.759711 4.194702 2.888511 1.803624 21 22 23 21 H 0.000000 22 H 4.194759 0.000000 23 H 2.500079 2.259657 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1099230 0.6962279 0.5821893 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.3744041027 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.917796061902E-01 A.U. after 11 cycles Convg = 0.6837D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.18D-03 Max=4.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=8.34D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.95D-06 Max=4.75D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.11D-07 Max=8.55D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.05D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.25D-08 Max=9.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.41D-09 Max=1.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468594 0.000008081 -0.000246489 2 6 0.001505794 -0.000012277 -0.000900622 3 6 0.001505774 0.000012498 -0.000900603 4 6 0.000468585 -0.000007992 -0.000246470 5 8 -0.000209535 0.000000006 0.000195949 6 1 0.000191102 0.000013199 -0.000093956 7 1 0.000191098 -0.000013170 -0.000093954 8 8 0.000149304 -0.000023122 -0.000011310 9 8 0.000149292 0.000023182 -0.000011334 10 6 -0.000895447 -0.000000544 0.000484634 11 6 -0.000895380 0.000000389 0.000484610 12 6 -0.000700205 -0.000002953 0.000370928 13 6 -0.000414625 0.000001880 0.000198245 14 6 -0.000414728 -0.000001965 0.000198308 15 6 -0.000700348 0.000002825 0.000370993 16 1 -0.000089134 0.000000639 0.000050824 17 1 -0.000089126 -0.000000654 0.000050821 18 1 -0.000060728 -0.000000328 0.000032423 19 1 -0.000037486 -0.000001480 -0.000007245 20 1 -0.000037496 0.000001459 -0.000007232 21 1 -0.000060749 0.000000318 0.000032432 22 1 -0.000012269 -0.000000420 0.000024518 23 1 -0.000012288 0.000000428 0.000024527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505794 RMS 0.000394235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.08173 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578144 -1.136715 -0.357153 2 6 0 0.789529 -0.674522 -1.542417 3 6 0 0.789431 0.674579 -1.542446 4 6 0 1.577978 1.136936 -0.357201 5 8 0 2.044032 0.000159 0.334667 6 1 0 0.319635 -1.379835 -2.228460 7 1 0 0.319435 1.379794 -2.228519 8 8 0 1.876270 2.222300 0.105753 9 8 0 1.876594 -2.222016 0.105846 10 6 0 -2.506519 -0.724270 -0.563301 11 6 0 -2.506672 0.723909 -0.563280 12 6 0 -1.928447 1.408806 0.436168 13 6 0 -1.247502 0.760821 1.582022 14 6 0 -1.247393 -0.760978 1.582031 15 6 0 -1.928167 -1.409074 0.436138 16 1 0 -3.008549 -1.231499 -1.400427 17 1 0 -3.008826 1.231056 -1.400382 18 1 0 -1.933421 2.510271 0.455389 19 1 0 -0.180554 1.126236 1.604324 20 1 0 -0.180394 -1.126237 1.604415 21 1 0 -1.932911 -2.510540 0.455329 22 1 0 -1.728849 1.129745 2.529556 23 1 0 -1.728757 -1.129963 2.529533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496792 0.000000 3 C 2.303860 1.349101 0.000000 4 C 2.273651 2.303860 1.496792 0.000000 5 O 1.410017 2.356357 2.356357 1.410018 0.000000 6 H 2.268202 1.090376 2.216289 3.379226 3.383423 7 H 3.379227 2.216289 1.090376 2.268202 3.383423 8 O 3.403842 3.505574 2.508629 1.217094 2.240191 9 O 1.217094 2.508629 3.505574 3.403842 2.240191 10 C 4.110605 3.438760 3.711979 4.493293 4.694535 11 C 4.493343 3.712043 3.438822 4.110648 4.694575 12 C 4.405135 3.955053 3.441055 3.605324 4.216062 13 C 3.917309 3.996476 3.730795 3.447518 3.601208 14 C 3.447502 3.730777 3.996477 3.917322 3.601212 15 C 3.605233 3.440947 3.954964 4.405066 4.215994 16 H 4.704801 3.841325 4.251818 5.266311 5.482346 17 H 5.266399 4.251929 3.841433 4.704876 5.482415 18 H 5.127555 4.642046 3.843831 3.856977 4.704824 19 H 3.472946 3.753101 3.323707 2.634412 2.798011 20 H 2.634447 3.323755 3.753163 3.473005 2.798053 21 H 3.856816 3.843648 4.641899 5.127438 4.704705 22 H 4.940256 5.116500 4.809377 4.389592 4.508674 23 H 4.389601 4.809362 5.116507 4.940299 4.508720 6 7 8 9 10 6 H 0.000000 7 H 2.759628 0.000000 8 O 4.565855 2.929569 0.000000 9 O 2.929569 4.565855 4.444315 0.000000 10 C 3.345095 3.896928 5.323415 4.680030 0.000000 11 C 3.896995 3.345158 4.680060 5.323460 1.448179 12 C 4.464373 3.486312 3.904717 5.269755 2.425514 13 C 4.643069 4.166370 3.751431 4.564689 2.897073 14 C 4.166341 4.643074 4.564713 3.751406 2.487809 15 C 3.486194 4.464290 5.269703 3.904635 1.342507 16 H 3.432849 4.310460 6.169178 5.207169 1.100043 17 H 4.310582 3.432966 5.207222 6.169259 2.185479 18 H 5.235669 3.681942 3.836524 6.085469 3.439248 19 H 4.606605 3.873624 2.770847 4.205720 3.678734 20 H 3.873664 4.606669 4.205776 2.770855 3.204907 21 H 3.681736 5.235532 6.085378 3.836367 2.134805 22 H 5.756126 5.186257 4.479439 5.487066 3.688890 23 H 5.186216 5.756129 5.487129 4.479441 3.214828 11 12 13 14 15 11 C 0.000000 12 C 1.342507 0.000000 13 C 2.487809 1.482077 0.000000 14 C 2.897073 2.546526 1.521798 0.000000 15 C 2.425514 2.817879 2.546527 1.482077 0.000000 16 H 2.185479 3.392773 3.995701 3.495442 2.138160 17 H 1.100043 2.138160 3.495442 3.995701 3.392773 18 H 2.134805 1.101644 2.190973 3.527183 3.919395 19 H 3.204871 2.121218 1.128009 2.167998 3.293419 20 H 3.678792 3.293469 2.167996 1.128008 2.121221 21 H 3.439248 3.919395 3.527184 2.190973 1.101644 22 H 3.214863 2.121317 1.124998 2.168971 3.296624 23 H 3.688832 3.296574 2.168973 1.124999 2.121313 16 17 18 19 20 16 H 0.000000 17 H 2.462555 0.000000 18 H 4.312864 2.497353 0.000000 19 H 4.752368 4.127756 2.511603 0.000000 20 H 4.127786 4.752437 4.197327 2.252473 0.000000 21 H 2.497353 4.312864 5.020811 4.197271 2.511575 22 H 4.760028 4.134369 2.499973 1.803686 2.888435 23 H 4.134339 4.759959 4.194670 2.888490 1.803687 21 22 23 21 H 0.000000 22 H 4.194727 0.000000 23 H 2.499999 2.259708 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1084441 0.6916668 0.5794084 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.9155918469 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.920386031303E-01 A.U. after 11 cycles Convg = 0.6999D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.82D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.16D-03 Max=4.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.62D-04 Max=8.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.92D-06 Max=5.01D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.04D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.04D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000437741 0.000008007 -0.000230653 2 6 0.001440705 -0.000012303 -0.000844933 3 6 0.001440684 0.000012514 -0.000844914 4 6 0.000437731 -0.000007925 -0.000230636 5 8 -0.000226288 0.000000003 0.000185868 6 1 0.000183324 0.000013346 -0.000086696 7 1 0.000183321 -0.000013317 -0.000086694 8 8 0.000123058 -0.000023557 -0.000006394 9 8 0.000123052 0.000023612 -0.000006417 10 6 -0.000863059 -0.000001128 0.000467577 11 6 -0.000862996 0.000000981 0.000467556 12 6 -0.000654215 -0.000003533 0.000344384 13 6 -0.000368845 0.000002070 0.000171167 14 6 -0.000368945 -0.000002146 0.000171228 15 6 -0.000654353 0.000003414 0.000344445 16 1 -0.000086788 0.000000721 0.000050048 17 1 -0.000086780 -0.000000736 0.000050045 18 1 -0.000056167 -0.000000325 0.000029847 19 1 -0.000033932 -0.000001414 -0.000009196 20 1 -0.000033941 0.000001395 -0.000009183 21 1 -0.000056187 0.000000315 0.000029856 22 1 -0.000008551 -0.000000535 0.000021843 23 1 -0.000008569 0.000000542 0.000021852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440705 RMS 0.000374006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.34707 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583585 -1.136704 -0.359830 2 6 0 0.807086 -0.674506 -1.553106 3 6 0 0.806988 0.674565 -1.553135 4 6 0 1.583419 1.136926 -0.359878 5 8 0 2.042143 0.000159 0.336860 6 1 0 0.344670 -1.379888 -2.244145 7 1 0 0.344470 1.379851 -2.244203 8 8 0 1.877395 2.222276 0.105828 9 8 0 1.877719 -2.221992 0.105921 10 6 0 -2.517222 -0.724262 -0.557518 11 6 0 -2.517375 0.723899 -0.557497 12 6 0 -1.936446 1.408792 0.440355 13 6 0 -1.251893 0.760818 1.584036 14 6 0 -1.251786 -0.760976 1.584046 15 6 0 -1.936168 -1.409062 0.440326 16 1 0 -3.021597 -1.231478 -1.393235 17 1 0 -3.021873 1.231033 -1.393190 18 1 0 -1.941565 2.510244 0.459692 19 1 0 -0.184836 1.126139 1.602784 20 1 0 -0.184678 -1.126144 1.602876 21 1 0 -1.941057 -2.510515 0.459632 22 1 0 -1.730123 1.129765 2.533133 23 1 0 -1.730034 -1.129981 2.533111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496825 0.000000 3 C 2.303861 1.349072 0.000000 4 C 2.273630 2.303861 1.496825 0.000000 5 O 1.410004 2.356376 2.356377 1.410004 0.000000 6 H 2.268191 1.090379 2.216306 3.379248 3.383420 7 H 3.379248 2.216306 1.090379 2.268191 3.383420 8 O 3.403808 3.505563 2.508653 1.217082 2.240161 9 O 1.217082 2.508653 3.505563 3.403808 2.240161 10 C 4.126234 3.470548 3.741436 4.507587 4.702394 11 C 4.507637 3.741499 3.470608 4.126276 4.702433 12 C 4.417066 3.980075 3.469802 3.619908 4.221864 13 C 3.926722 4.017613 3.753435 3.458216 3.603433 14 C 3.458201 3.753419 4.017615 3.926736 3.603438 15 C 3.619819 3.469696 3.979987 4.416998 4.221797 16 H 4.720658 3.872286 4.279794 5.280468 5.491050 17 H 5.280554 4.279905 3.872392 4.720731 5.491118 18 H 5.137950 4.663590 3.869849 3.870815 4.710153 19 H 3.478452 3.766414 3.338781 2.641757 2.798184 20 H 2.641795 3.338832 3.766478 3.478513 2.798229 21 H 3.870656 3.869669 4.663445 5.137836 4.710036 22 H 4.948412 5.137138 4.831328 4.398764 4.508838 23 H 4.398776 4.831316 5.137147 4.948457 4.508887 6 7 8 9 10 6 H 0.000000 7 H 2.759739 0.000000 8 O 4.565874 2.929537 0.000000 9 O 2.929537 4.565874 4.444268 0.000000 10 C 3.385999 3.932109 5.332427 4.690294 0.000000 11 C 3.932176 3.386060 4.690324 5.332471 1.448161 12 C 4.492970 3.522821 3.913956 5.276580 2.425484 13 C 4.667613 4.193685 3.756781 4.569076 2.897029 14 C 4.193658 4.667619 4.569102 3.756757 2.487765 15 C 3.522706 4.492888 5.276530 3.913875 1.342485 16 H 3.475318 4.344375 6.178652 5.218418 1.100039 17 H 4.344496 3.475433 5.218471 6.178731 2.185451 18 H 5.260298 3.716825 3.846114 6.091481 3.439204 19 H 4.621624 3.891509 2.774020 4.207697 3.678439 20 H 3.891551 4.621691 4.207756 2.774029 3.204618 21 H 3.716622 5.260162 6.091392 3.845960 2.134774 22 H 5.781481 5.214348 4.483255 5.490188 3.689047 23 H 5.214310 5.781484 5.490253 4.483260 3.215006 11 12 13 14 15 11 C 0.000000 12 C 1.342485 0.000000 13 C 2.487765 1.482056 0.000000 14 C 2.897029 2.546504 1.521794 0.000000 15 C 2.425484 2.817854 2.546504 1.482056 0.000000 16 H 2.185451 3.392733 3.995653 3.495398 2.138139 17 H 1.100039 2.138139 3.495398 3.995653 3.392733 18 H 2.134774 1.101633 2.190956 3.527158 3.919357 19 H 3.204583 2.121149 1.128017 2.167934 3.293284 20 H 3.678498 3.293334 2.167932 1.128017 2.121152 21 H 3.439204 3.919357 3.527159 2.190956 1.101633 22 H 3.215041 2.121355 1.124994 2.168980 3.296656 23 H 3.688989 3.296605 2.168982 1.124994 2.121351 16 17 18 19 20 16 H 0.000000 17 H 2.462511 0.000000 18 H 4.312806 2.497322 0.000000 19 H 4.752021 4.127425 2.511673 0.000000 20 H 4.127456 4.752091 4.197242 2.252283 0.000000 21 H 2.497322 4.312806 5.020759 4.197185 2.511645 22 H 4.760225 4.134596 2.499918 1.803740 2.888409 23 H 4.134566 4.760155 4.194646 2.888465 1.803740 21 22 23 21 H 0.000000 22 H 4.194704 0.000000 23 H 2.499944 2.259747 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1070384 0.6872028 0.5766613 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4676342964 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.922841308370E-01 A.U. after 11 cycles Convg = 0.6321D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=4.94D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.57D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.69D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.88D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.97D-07 Max=9.08D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.03D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.90 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 0.000407969 0.000007902 -0.000215545 2 6 0.001375060 -0.000012308 -0.000790058 3 6 0.001375041 0.000012508 -0.000790042 4 6 0.000407958 -0.000007826 -0.000215529 5 8 -0.000239380 0.000000001 0.000174240 6 1 0.000175487 0.000013461 -0.000079594 7 1 0.000175483 -0.000013433 -0.000079592 8 8 0.000098731 -0.000024026 -0.000002453 9 8 0.000098733 0.000024074 -0.000002477 10 6 -0.000828326 -0.000001703 0.000449655 11 6 -0.000828265 0.000001564 0.000449636 12 6 -0.000610514 -0.000004110 0.000319447 13 6 -0.000326728 0.000002279 0.000146392 14 6 -0.000326825 -0.000002348 0.000146451 15 6 -0.000610645 0.000003999 0.000319506 16 1 -0.000084031 0.000000811 0.000049085 17 1 -0.000084024 -0.000000825 0.000049082 18 1 -0.000051972 -0.000000335 0.000027500 19 1 -0.000030714 -0.000001377 -0.000010927 20 1 -0.000030722 0.000001359 -0.000010915 21 1 -0.000051991 0.000000326 0.000027507 22 1 -0.000005153 -0.000000637 0.000019311 23 1 -0.000005171 0.000000645 0.000019320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375060 RMS 0.000354077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.61241 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588945 -1.136695 -0.362462 2 6 0 0.824762 -0.674492 -1.563697 3 6 0 0.824663 0.674554 -1.563725 4 6 0 1.588779 1.136918 -0.362509 5 8 0 2.040037 0.000159 0.339076 6 1 0 0.369890 -1.379936 -2.259667 7 1 0 0.369689 1.379902 -2.259725 8 8 0 1.878351 2.222254 0.105949 9 8 0 1.878676 -2.221970 0.106041 10 6 0 -2.528066 -0.724254 -0.551657 11 6 0 -2.528218 0.723889 -0.551636 12 6 0 -1.944329 1.408779 0.444463 13 6 0 -1.255993 0.760815 1.585852 14 6 0 -1.255887 -0.760974 1.585862 15 6 0 -1.944053 -1.409050 0.444435 16 1 0 -3.034955 -1.231460 -1.385852 17 1 0 -3.035229 1.231012 -1.385807 18 1 0 -1.949530 2.510219 0.463883 19 1 0 -0.188839 1.126050 1.600909 20 1 0 -0.188683 -1.126056 1.601004 21 1 0 -1.949025 -2.510491 0.463825 22 1 0 -1.730970 1.129781 2.536570 23 1 0 -1.730883 -1.129995 2.536549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496855 0.000000 3 C 2.303862 1.349046 0.000000 4 C 2.273612 2.303862 1.496855 0.000000 5 O 1.409991 2.356394 2.356394 1.409991 0.000000 6 H 2.268182 1.090382 2.216322 3.379268 3.383418 7 H 3.379268 2.216322 1.090382 2.268182 3.383418 8 O 3.403778 3.505554 2.508674 1.217070 2.240133 9 O 1.217070 2.508674 3.505554 3.403778 2.240133 10 C 4.141942 3.502593 3.771172 4.521963 4.710174 11 C 4.522012 3.771234 3.502652 4.141983 4.710213 12 C 4.428837 4.005071 3.498461 3.634277 4.227350 13 C 3.935752 4.038478 3.775766 3.468472 3.605116 14 C 3.468458 3.775752 4.038481 3.935768 3.605123 15 C 3.634190 3.498357 4.004984 4.428771 4.227285 16 H 4.736746 3.903749 4.308269 5.294843 5.499800 17 H 5.294928 4.308379 3.903854 4.736819 5.499868 18 H 5.148168 4.685100 3.895768 3.884393 4.715148 19 H 3.483584 3.779428 3.353498 2.648596 2.797810 20 H 2.648636 3.353552 3.779495 3.483649 2.797859 21 H 3.884238 3.895591 4.684957 5.148056 4.715034 22 H 4.956121 5.157456 4.852928 4.407431 4.508383 23 H 4.407445 4.852919 5.157467 4.956167 4.508434 6 7 8 9 10 6 H 0.000000 7 H 2.759839 0.000000 8 O 4.565892 2.929510 0.000000 9 O 2.929510 4.565892 4.444224 0.000000 10 C 3.427151 3.967613 5.341430 4.700541 0.000000 11 C 3.967679 3.427212 4.700571 5.341473 1.448144 12 C 4.521600 3.559234 3.922910 5.283203 2.425456 13 C 4.691943 4.220731 3.761653 4.573072 2.896989 14 C 4.220706 4.691949 4.573100 3.761630 2.487725 15 C 3.559121 4.521519 5.283154 3.922831 1.342466 16 H 3.518319 4.378866 6.188230 5.229782 1.100034 17 H 4.378987 3.518433 5.229835 6.188308 2.185426 18 H 5.284954 3.751590 3.855349 6.097279 3.439163 19 H 4.636399 3.909078 2.776661 4.209332 3.678199 20 H 3.909123 4.636468 4.209395 2.776672 3.204389 21 H 3.751391 5.284820 6.097193 3.855198 2.134744 22 H 5.806564 5.242115 4.486493 5.492835 3.689167 23 H 5.242081 5.806568 5.492902 4.486501 3.215143 11 12 13 14 15 11 C 0.000000 12 C 1.342466 0.000000 13 C 2.487725 1.482036 0.000000 14 C 2.896989 2.546482 1.521789 0.000000 15 C 2.425456 2.817829 2.546482 1.482037 0.000000 16 H 2.185426 3.392695 3.995609 3.495358 2.138119 17 H 1.100034 2.138119 3.495358 3.995609 3.392695 18 H 2.134744 1.101623 2.190941 3.527135 3.919321 19 H 3.204353 2.121096 1.128025 2.167873 3.293165 20 H 3.678258 3.293216 2.167871 1.128025 2.121099 21 H 3.439163 3.919321 3.527135 2.190940 1.101623 22 H 3.215178 2.121385 1.124990 2.168986 3.296679 23 H 3.689108 3.296628 2.168988 1.124991 2.121381 16 17 18 19 20 16 H 0.000000 17 H 2.462472 0.000000 18 H 4.312752 2.497292 0.000000 19 H 4.751733 4.127158 2.511729 0.000000 20 H 4.127188 4.751804 4.197157 2.252106 0.000000 21 H 2.497292 4.312751 5.020710 4.197099 2.511701 22 H 4.760381 4.134777 2.499882 1.803785 2.888379 23 H 4.134746 4.760310 4.194629 2.888436 1.803786 21 22 23 21 H 0.000000 22 H 4.194687 0.000000 23 H 2.499908 2.259776 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1057059 0.6828343 0.5739478 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.0304456507 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.925163941070E-01 A.U. after 11 cycles Convg = 0.6132D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.13D-03 Max=4.98D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.52D-04 Max=8.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.85D-06 Max=5.16D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.90D-07 Max=9.16D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.02D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.30D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379253 0.000007763 -0.000201117 2 6 0.001309165 -0.000012299 -0.000736223 3 6 0.001309146 0.000012488 -0.000736207 4 6 0.000379239 -0.000007688 -0.000201106 5 8 -0.000249212 -0.000000004 0.000161491 6 1 0.000167638 0.000013556 -0.000072665 7 1 0.000167635 -0.000013530 -0.000072663 8 8 0.000076279 -0.000024528 0.000000639 9 8 0.000076284 0.000024569 0.000000619 10 6 -0.000791874 -0.000002259 0.000431119 11 6 -0.000791817 0.000002128 0.000431103 12 6 -0.000568852 -0.000004687 0.000295933 13 6 -0.000287984 0.000002504 0.000123726 14 6 -0.000288078 -0.000002567 0.000123782 15 6 -0.000568977 0.000004584 0.000295987 16 1 -0.000080949 0.000000907 0.000047973 17 1 -0.000080942 -0.000000919 0.000047971 18 1 -0.000048073 -0.000000354 0.000025337 19 1 -0.000027811 -0.000001358 -0.000012435 20 1 -0.000027819 0.000001340 -0.000012423 21 1 -0.000048091 0.000000346 0.000025344 22 1 -0.000002072 -0.000000738 0.000016904 23 1 -0.000002089 0.000000746 0.000016913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309165 RMS 0.000334488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.87774 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594225 -1.136686 -0.365048 2 6 0 0.842550 -0.674480 -1.574183 3 6 0 0.842451 0.674544 -1.574211 4 6 0 1.594058 1.136910 -0.365096 5 8 0 2.037721 0.000159 0.341306 6 1 0 0.395289 -1.379979 -2.275019 7 1 0 0.395088 1.379948 -2.275076 8 8 0 1.879138 2.222234 0.106111 9 8 0 1.879462 -2.221949 0.106204 10 6 0 -2.539034 -0.724247 -0.545722 11 6 0 -2.539185 0.723880 -0.545701 12 6 0 -1.952101 1.408766 0.448497 13 6 0 -1.259807 0.760812 1.587471 14 6 0 -1.259702 -0.760972 1.587482 15 6 0 -1.951826 -1.409038 0.448469 16 1 0 -3.048598 -1.231444 -1.378285 17 1 0 -3.048871 1.230994 -1.378240 18 1 0 -1.957333 2.510195 0.467974 19 1 0 -0.192570 1.125965 1.598698 20 1 0 -0.192416 -1.125975 1.598795 21 1 0 -1.956832 -2.510468 0.467917 22 1 0 -1.731390 1.129792 2.539869 23 1 0 -1.731306 -1.130005 2.539849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496882 0.000000 3 C 2.303865 1.349024 0.000000 4 C 2.273597 2.303865 1.496882 0.000000 5 O 1.409980 2.356410 2.356410 1.409980 0.000000 6 H 2.268176 1.090386 2.216337 3.379288 3.383418 7 H 3.379288 2.216337 1.090386 2.268176 3.383418 8 O 3.403750 3.505546 2.508694 1.217059 2.240108 9 O 1.217059 2.508694 3.505546 3.403750 2.240108 10 C 4.157713 3.534872 3.801164 4.536407 4.717867 11 C 4.536454 3.801226 3.534930 4.157753 4.717904 12 C 4.440452 4.030040 3.527032 3.648436 4.232534 13 C 3.944405 4.059067 3.797784 3.478292 3.606274 14 C 3.478280 3.797772 4.059071 3.944422 3.606283 15 C 3.648351 3.526930 4.029955 4.440388 4.232471 16 H 4.753044 3.935685 4.337216 5.309417 5.508582 17 H 5.309502 4.337324 3.935789 4.753116 5.508649 18 H 5.158220 4.706581 3.921598 3.897730 4.719829 19 H 3.488342 3.792130 3.367849 2.654929 2.796905 20 H 2.654972 3.367906 3.792200 3.488410 2.796957 21 H 3.897578 3.921424 4.706440 5.158111 4.719718 22 H 4.963384 5.177450 4.874173 4.415595 4.507322 23 H 4.415612 4.874167 5.177462 4.963433 4.507375 6 7 8 9 10 6 H 0.000000 7 H 2.759927 0.000000 8 O 4.565909 2.929488 0.000000 9 O 2.929488 4.565909 4.444183 0.000000 10 C 3.468531 4.003420 5.350409 4.710756 0.000000 11 C 4.003486 3.468590 4.710785 5.350452 1.448127 12 C 4.550261 3.595549 3.931583 5.289625 2.425429 13 C 4.716053 4.247502 3.766053 4.576683 2.896952 14 C 4.247479 4.716060 4.576712 3.766031 2.487689 15 C 3.595439 4.550181 5.289578 3.931506 1.342448 16 H 3.561819 4.413907 6.197895 5.241239 1.100030 17 H 4.414027 3.561931 5.241291 6.197972 2.185403 18 H 5.309642 3.786247 3.864243 6.102873 3.439123 19 H 4.650915 3.926318 2.778776 4.210628 3.678004 20 H 3.926365 4.650987 4.210693 2.778789 3.204209 21 H 3.786050 5.309508 6.102789 3.864095 2.134715 22 H 5.831368 5.269552 4.489155 5.495011 3.689257 23 H 5.269521 5.831374 5.495079 4.489167 3.215247 11 12 13 14 15 11 C 0.000000 12 C 1.342448 0.000000 13 C 2.487689 1.482018 0.000000 14 C 2.896952 2.546462 1.521784 0.000000 15 C 2.425429 2.817805 2.546462 1.482018 0.000000 16 H 2.185404 3.392661 3.995568 3.495321 2.138101 17 H 1.100030 2.138101 3.495320 3.995568 3.392660 18 H 2.134715 1.101613 2.190926 3.527112 3.919286 19 H 3.204172 2.121058 1.128032 2.167816 3.293061 20 H 3.678064 3.293113 2.167814 1.128032 2.121061 21 H 3.439123 3.919286 3.527112 2.190925 1.101613 22 H 3.215282 2.121409 1.124988 2.168990 3.296696 23 H 3.689198 3.296645 2.168992 1.124989 2.121405 16 17 18 19 20 16 H 0.000000 17 H 2.462438 0.000000 18 H 4.312701 2.497262 0.000000 19 H 4.751494 4.126942 2.511776 0.000000 20 H 4.126973 4.751566 4.197073 2.251940 0.000000 21 H 2.497262 4.312701 5.020663 4.197015 2.511747 22 H 4.760504 4.134922 2.499862 1.803824 2.888346 23 H 4.134891 4.760433 4.194617 2.888403 1.803825 21 22 23 21 H 0.000000 22 H 4.194676 0.000000 23 H 2.499889 2.259797 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1044466 0.6785598 0.5712680 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.6039727528 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.927356335528E-01 A.U. after 11 cycles Convg = 0.6631D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.58D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.87D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.12D-03 Max=5.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.81D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.84D-07 Max=9.22D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.01D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.44D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.38D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000351592 0.000007599 -0.000187350 2 6 0.001243407 -0.000012296 -0.000683680 3 6 0.001243390 0.000012475 -0.000683669 4 6 0.000351582 -0.000007536 -0.000187336 5 8 -0.000256169 0.000000000 0.000148007 6 1 0.000159835 0.000013643 -0.000065933 7 1 0.000159833 -0.000013618 -0.000065932 8 8 0.000055633 -0.000025051 0.000003009 9 8 0.000055643 0.000025089 0.000002988 10 6 -0.000754257 -0.000002799 0.000412207 11 6 -0.000754203 0.000002676 0.000412193 12 6 -0.000529099 -0.000005269 0.000273715 13 6 -0.000252360 0.000002747 0.000102994 14 6 -0.000252450 -0.000002803 0.000103049 15 6 -0.000529217 0.000005173 0.000273765 16 1 -0.000077629 0.000001008 0.000046756 17 1 -0.000077622 -0.000001020 0.000046755 18 1 -0.000044444 -0.000000381 0.000023339 19 1 -0.000025197 -0.000001359 -0.000013727 20 1 -0.000025204 0.000001342 -0.000013715 21 1 -0.000044460 0.000000373 0.000023345 22 1 0.000000707 -0.000000831 0.000014606 23 1 0.000000689 0.000000839 0.000014615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243407 RMS 0.000315301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.14308 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599421 -1.136679 -0.367590 2 6 0 0.860446 -0.674469 -1.584557 3 6 0 0.860347 0.674535 -1.584585 4 6 0 1.599255 1.136904 -0.367637 5 8 0 2.035202 0.000159 0.343540 6 1 0 0.420866 -1.380017 -2.290193 7 1 0 0.420664 1.379990 -2.290250 8 8 0 1.879751 2.222215 0.106313 9 8 0 1.880076 -2.221930 0.106406 10 6 0 -2.550114 -0.724240 -0.539715 11 6 0 -2.550264 0.723872 -0.539695 12 6 0 -1.959765 1.408754 0.452459 13 6 0 -1.263340 0.760810 1.588895 14 6 0 -1.263237 -0.760970 1.588907 15 6 0 -1.959492 -1.409027 0.452432 16 1 0 -3.062506 -1.231429 -1.370539 17 1 0 -3.062778 1.230977 -1.370495 18 1 0 -1.964988 2.510172 0.471973 19 1 0 -0.196035 1.125885 1.596146 20 1 0 -0.195882 -1.125897 1.596245 21 1 0 -1.964489 -2.510447 0.471917 22 1 0 -1.731384 1.129800 2.543031 23 1 0 -1.731304 -1.130012 2.543012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496907 0.000000 3 C 2.303867 1.349004 0.000000 4 C 2.273584 2.303867 1.496907 0.000000 5 O 1.409969 2.356424 2.356424 1.409969 0.000000 6 H 2.268172 1.090390 2.216350 3.379306 3.383417 7 H 3.379306 2.216350 1.090390 2.268172 3.383418 8 O 3.403725 3.505539 2.508712 1.217049 2.240084 9 O 1.217049 2.508712 3.505539 3.403725 2.240084 10 C 4.173532 3.567365 3.831393 4.550904 4.725465 11 C 4.550951 3.831454 3.567422 4.173572 4.725502 12 C 4.451912 4.054978 3.555511 3.662388 4.237425 13 C 3.952683 4.079374 3.819485 3.487681 3.606921 14 C 3.487671 3.819475 4.079379 3.952702 3.606932 15 C 3.662305 3.555412 4.054894 4.451849 4.237363 16 H 4.769534 3.968068 4.366612 5.324174 5.517383 17 H 5.324258 4.366719 3.968171 4.769604 5.517448 18 H 5.168114 4.728037 3.947343 3.910836 4.724213 19 H 3.492724 3.804511 3.381821 2.660758 2.795479 20 H 2.660804 3.381881 3.804584 3.492795 2.795534 21 H 3.910687 3.947172 4.727898 5.168007 4.724104 22 H 4.970202 5.197110 4.895054 4.423256 4.505666 23 H 4.423277 4.895050 5.197125 4.970253 4.505722 6 7 8 9 10 6 H 0.000000 7 H 2.760007 0.000000 8 O 4.565924 2.929470 0.000000 9 O 2.929470 4.565924 4.444145 0.000000 10 C 3.510119 4.039515 5.359352 4.720924 0.000000 11 C 4.039580 3.510178 4.720953 5.359394 1.448112 12 C 4.578951 3.631766 3.939978 5.295847 2.425404 13 C 4.739938 4.273993 3.769984 4.579910 2.896919 14 C 4.273972 4.739946 4.579940 3.769964 2.487656 15 C 3.631658 4.578871 5.295801 3.939902 1.342431 16 H 3.605791 4.449478 6.207630 5.252769 1.100026 17 H 4.449597 3.605902 5.252820 6.207706 2.185382 18 H 5.334363 3.820802 3.872809 6.108269 3.439085 19 H 4.665163 3.943217 2.780365 4.211582 3.677846 20 H 3.943267 4.665237 4.211651 2.780380 3.204069 21 H 3.820608 5.334231 6.108187 3.872664 2.134687 22 H 5.855887 5.296651 4.491243 5.496716 3.689323 23 H 5.296622 5.855894 5.496785 4.491258 3.215324 11 12 13 14 15 11 C 0.000000 12 C 1.342431 0.000000 13 C 2.487656 1.482001 0.000000 14 C 2.896919 2.546442 1.521780 0.000000 15 C 2.425404 2.817781 2.546442 1.482001 0.000000 16 H 2.185382 3.392629 3.995531 3.495286 2.138084 17 H 1.100026 2.138084 3.495286 3.995531 3.392628 18 H 2.134687 1.101604 2.190911 3.527091 3.919252 19 H 3.204033 2.121033 1.128039 2.167762 3.292969 20 H 3.677907 3.293021 2.167760 1.128039 2.121036 21 H 3.439085 3.919252 3.527091 2.190911 1.101604 22 H 3.215360 2.121429 1.124986 2.168992 3.296708 23 H 3.689263 3.296656 2.168994 1.124987 2.121425 16 17 18 19 20 16 H 0.000000 17 H 2.462407 0.000000 18 H 4.312654 2.497233 0.000000 19 H 4.751296 4.126769 2.511815 0.000000 20 H 4.126801 4.751368 4.196990 2.251782 0.000000 21 H 2.497233 4.312653 5.020619 4.196931 2.511785 22 H 4.760601 4.135037 2.499855 1.803858 2.888311 23 H 4.135005 4.760529 4.194610 2.888369 1.803858 21 22 23 21 H 0.000000 22 H 4.194670 0.000000 23 H 2.499882 2.259812 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1032613 0.6743784 0.5686222 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.1882037682 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.929421402875E-01 A.U. after 11 cycles Convg = 0.6448D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=5.06D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=8.67D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.77D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.77D-07 Max=9.26D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.54D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325028 0.000007408 -0.000174217 2 6 0.001178225 -0.000012295 -0.000632709 3 6 0.001178210 0.000012464 -0.000632698 4 6 0.000325016 -0.000007348 -0.000174205 5 8 -0.000260648 -0.000000004 0.000134126 6 1 0.000152131 0.000013729 -0.000059418 7 1 0.000152130 -0.000013706 -0.000059417 8 8 0.000036723 -0.000025607 0.000004757 9 8 0.000036735 0.000025639 0.000004738 10 6 -0.000716061 -0.000003327 0.000393184 11 6 -0.000716013 0.000003213 0.000393175 12 6 -0.000491163 -0.000005860 0.000252697 13 6 -0.000219652 0.000003000 0.000084054 14 6 -0.000219739 -0.000003051 0.000084106 15 6 -0.000491273 0.000005772 0.000252742 16 1 -0.000074125 0.000001116 0.000045462 17 1 -0.000074119 -0.000001127 0.000045461 18 1 -0.000041030 -0.000000413 0.000021474 19 1 -0.000022856 -0.000001371 -0.000014817 20 1 -0.000022863 0.000001354 -0.000014806 21 1 -0.000041046 0.000000406 0.000021480 22 1 0.000003204 -0.000000925 0.000012410 23 1 0.000003186 0.000000933 0.000012419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178225 RMS 0.000296600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.40842 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604533 -1.136673 -0.370087 2 6 0 0.878446 -0.674459 -1.594814 3 6 0 0.878347 0.674528 -1.594842 4 6 0 1.604366 1.136899 -0.370134 5 8 0 2.032485 0.000159 0.345772 6 1 0 0.446621 -1.380051 -2.305184 7 1 0 0.446418 1.380028 -2.305241 8 8 0 1.880189 2.222198 0.106554 9 8 0 1.880514 -2.221912 0.106646 10 6 0 -2.561294 -0.724234 -0.533638 11 6 0 -2.561444 0.723864 -0.533618 12 6 0 -1.967323 1.408742 0.456353 13 6 0 -1.266594 0.760807 1.590124 14 6 0 -1.266492 -0.760968 1.590137 15 6 0 -1.967052 -1.409017 0.456326 16 1 0 -3.076664 -1.231416 -1.362618 17 1 0 -3.076935 1.230962 -1.362573 18 1 0 -1.972501 2.510151 0.475886 19 1 0 -0.199236 1.125808 1.593250 20 1 0 -0.199085 -1.125823 1.593351 21 1 0 -1.972006 -2.510427 0.475831 22 1 0 -1.730952 1.129806 2.546055 23 1 0 -1.730874 -1.130016 2.546038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496930 0.000000 3 C 2.303870 1.348986 0.000000 4 C 2.273572 2.303870 1.496930 0.000000 5 O 1.409960 2.356436 2.356436 1.409960 0.000000 6 H 2.268169 1.090394 2.216363 3.379324 3.383418 7 H 3.379324 2.216364 1.090394 2.268169 3.383418 8 O 3.403702 3.505533 2.508728 1.217038 2.240062 9 O 1.217038 2.508728 3.505533 3.403702 2.240062 10 C 4.189388 3.600053 3.861841 4.565444 4.732961 11 C 4.565490 3.861901 3.600110 4.189427 4.732997 12 C 4.463216 4.079879 3.583895 3.676132 4.242028 13 C 3.960585 4.099392 3.840862 3.496637 3.607066 14 C 3.496629 3.840853 4.099399 3.960605 3.607077 15 C 3.676050 3.583798 4.079796 4.463155 4.241968 16 H 4.786199 4.000876 4.396437 5.339100 5.526190 17 H 5.339182 4.396544 4.000978 4.786268 5.526255 18 H 5.177854 4.749467 3.973004 3.923717 4.728309 19 H 3.496727 3.816558 3.395404 2.666080 2.793540 20 H 2.666129 3.395468 3.816634 3.496802 2.793598 21 H 3.923570 3.972836 4.749330 5.177749 4.728203 22 H 4.976572 5.216428 4.915561 4.430413 4.503421 23 H 4.430437 4.915561 5.216445 4.976625 4.503480 6 7 8 9 10 6 H 0.000000 7 H 2.760079 0.000000 8 O 4.565938 2.929454 0.000000 9 O 2.929454 4.565938 4.444109 0.000000 10 C 3.551904 4.075883 5.368247 4.731032 0.000000 11 C 4.075948 3.551961 4.731060 5.368288 1.448098 12 C 4.607665 3.667883 3.948091 5.301867 2.425380 13 C 4.763592 4.300199 3.773445 4.582752 2.896888 14 C 4.300180 4.763601 4.582783 3.773427 2.487626 15 C 3.667777 4.607587 5.301822 3.948017 1.342416 16 H 3.650214 4.485564 6.217420 5.264355 1.100021 17 H 4.485683 3.650323 5.264405 6.217495 2.185363 18 H 5.359121 3.855258 3.881050 6.113467 3.439050 19 H 4.679129 3.959764 2.781429 4.212194 3.677721 20 H 3.959816 4.679207 4.212266 2.781445 3.203965 21 H 3.855068 5.358990 6.113387 3.880908 2.134660 22 H 5.880113 5.323403 4.492753 5.497947 3.689369 23 H 5.323378 5.880121 5.498018 4.492771 3.215379 11 12 13 14 15 11 C 0.000000 12 C 1.342416 0.000000 13 C 2.487626 1.481984 0.000000 14 C 2.896889 2.546423 1.521775 0.000000 15 C 2.425380 2.817758 2.546424 1.481984 0.000000 16 H 2.185363 3.392599 3.995496 3.495255 2.138069 17 H 1.100021 2.138069 3.495254 3.995496 3.392599 18 H 2.134660 1.101594 2.190898 3.527070 3.919220 19 H 3.203928 2.121018 1.128047 2.167711 3.292887 20 H 3.677782 3.292940 2.167709 1.128046 2.121022 21 H 3.439050 3.919220 3.527071 2.190898 1.101594 22 H 3.215415 2.121446 1.124985 2.168993 3.296715 23 H 3.689309 3.296662 2.168995 1.124986 2.121442 16 17 18 19 20 16 H 0.000000 17 H 2.462379 0.000000 18 H 4.312609 2.497205 0.000000 19 H 4.751132 4.126634 2.511847 0.000000 20 H 4.126665 4.751205 4.196908 2.251631 0.000000 21 H 2.497205 4.312609 5.020578 4.196849 2.511818 22 H 4.760676 4.135128 2.499859 1.803886 2.888274 23 H 4.135096 4.760603 4.194607 2.888332 1.803887 21 22 23 21 H 0.000000 22 H 4.194667 0.000000 23 H 2.499887 2.259823 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1021505 0.6702896 0.5660107 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.7831741244 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.931362631999E-01 A.U. after 11 cycles Convg = 0.7898D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.90D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=5.10D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=8.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.70D-07 Max=9.29D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.13D-07 Max=9.95D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.36D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299607 0.000007201 -0.000161738 2 6 0.001114073 -0.000012313 -0.000583557 3 6 0.001114062 0.000012473 -0.000583549 4 6 0.000299595 -0.000007146 -0.000161728 5 8 -0.000263032 -0.000000006 0.000120145 6 1 0.000144574 0.000013823 -0.000053139 7 1 0.000144573 -0.000013802 -0.000053138 8 8 0.000019471 -0.000026185 0.000005987 9 8 0.000019484 0.000026213 0.000005970 10 6 -0.000677746 -0.000003853 0.000374264 11 6 -0.000677701 0.000003747 0.000374255 12 6 -0.000455033 -0.000006466 0.000232826 13 6 -0.000189664 0.000003271 0.000066769 14 6 -0.000189748 -0.000003316 0.000066821 15 6 -0.000455134 0.000006384 0.000232866 16 1 -0.000070513 0.000001230 0.000044132 17 1 -0.000070508 -0.000001241 0.000044131 18 1 -0.000037828 -0.000000449 0.000019737 19 1 -0.000020769 -0.000001397 -0.000015718 20 1 -0.000020774 0.000001382 -0.000015706 21 1 -0.000037842 0.000000442 0.000019742 22 1 0.000005436 -0.000001018 0.000010310 23 1 0.000005418 0.000001026 0.000010318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114073 RMS 0.000278474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.67376 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609556 -1.136668 -0.372539 2 6 0 0.896545 -0.674450 -1.604947 3 6 0 0.896445 0.674521 -1.604975 4 6 0 1.609390 1.136895 -0.372586 5 8 0 2.029572 0.000159 0.347997 6 1 0 0.472552 -1.380082 -2.319987 7 1 0 0.472349 1.380062 -2.320043 8 8 0 1.880447 2.222182 0.106830 9 8 0 1.880772 -2.221896 0.106922 10 6 0 -2.572566 -0.724228 -0.527493 11 6 0 -2.572715 0.723856 -0.527473 12 6 0 -1.974774 1.408730 0.460179 13 6 0 -1.269570 0.760805 1.591157 14 6 0 -1.269469 -0.760967 1.591171 15 6 0 -1.974504 -1.409006 0.460153 16 1 0 -3.091058 -1.231405 -1.354521 17 1 0 -3.091328 1.230949 -1.354477 18 1 0 -1.979878 2.510131 0.479717 19 1 0 -0.202175 1.125734 1.590005 20 1 0 -0.202026 -1.125752 1.590109 21 1 0 -1.979385 -2.510408 0.479663 22 1 0 -1.730089 1.129810 2.548940 23 1 0 -1.730015 -1.130019 2.548923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496951 0.000000 3 C 2.303874 1.348971 0.000000 4 C 2.273563 2.303873 1.496951 0.000000 5 O 1.409951 2.356447 2.356447 1.409951 0.000000 6 H 2.268168 1.090398 2.216376 3.379341 3.383418 7 H 3.379341 2.216376 1.090398 2.268168 3.383418 8 O 3.403681 3.505527 2.508742 1.217029 2.240041 9 O 1.217029 2.508742 3.505527 3.403682 2.240041 10 C 4.205267 3.632921 3.892494 4.580014 4.740348 11 C 4.580060 3.892554 3.632977 4.205305 4.740384 12 C 4.474360 4.104736 3.612177 3.689664 4.246345 13 C 3.968107 4.119113 3.861907 3.505159 3.606711 14 C 3.505152 3.861900 4.119121 3.968128 3.606725 15 C 3.689585 3.612082 4.104655 4.474300 4.246287 16 H 4.803024 4.034091 4.426677 5.354181 5.534996 17 H 5.354263 4.426783 4.034191 4.803093 5.535060 18 H 5.187439 4.770868 3.998580 3.936374 4.732124 19 H 3.500345 3.828259 3.408586 2.670890 2.791093 20 H 2.670942 3.408653 3.828339 3.500424 2.791155 21 H 3.936230 3.998414 4.770733 5.187336 4.732021 22 H 4.982489 5.235393 4.935684 4.437058 4.500591 23 H 4.437085 4.935686 5.235411 4.982543 4.500653 6 7 8 9 10 6 H 0.000000 7 H 2.760144 0.000000 8 O 4.565951 2.929440 0.000000 9 O 2.929440 4.565952 4.444077 0.000000 10 C 3.593873 4.112516 5.377083 4.741066 0.000000 11 C 4.112580 3.593930 4.741094 5.377123 1.448084 12 C 4.636400 3.703899 3.955918 5.307680 2.425359 13 C 4.787007 4.326113 3.776434 4.585205 2.896860 14 C 4.326095 4.787017 4.585238 3.776417 2.487599 15 C 3.703795 4.636322 5.307637 3.955846 1.342402 16 H 3.695071 4.522153 6.227252 5.275981 1.100017 17 H 4.522271 3.695179 5.276031 6.227327 2.185345 18 H 5.383912 3.889618 3.888967 6.118469 3.439016 19 H 4.692804 3.975946 2.781963 4.212461 3.677623 20 H 3.976001 4.692886 4.212537 2.781981 3.203892 21 H 3.889431 5.383782 6.118391 3.888828 2.134635 22 H 5.904036 5.349800 4.493678 5.498700 3.689399 23 H 5.349778 5.904045 5.498773 4.493701 3.215415 11 12 13 14 15 11 C 0.000000 12 C 1.342402 0.000000 13 C 2.487599 1.481969 0.000000 14 C 2.896861 2.546406 1.521771 0.000000 15 C 2.425358 2.817737 2.546406 1.481969 0.000000 16 H 2.185345 3.392572 3.995465 3.495226 2.138055 17 H 1.100017 2.138055 3.495225 3.995465 3.392571 18 H 2.134635 1.101585 2.190885 3.527051 3.919189 19 H 3.203854 2.121014 1.128054 2.167662 3.292814 20 H 3.677686 3.292868 2.167660 1.128053 2.121017 21 H 3.439016 3.919190 3.527051 2.190885 1.101585 22 H 3.215452 2.121459 1.124985 2.168993 3.296719 23 H 3.689337 3.296666 2.168995 1.124985 2.121455 16 17 18 19 20 16 H 0.000000 17 H 2.462354 0.000000 18 H 4.312568 2.497178 0.000000 19 H 4.750998 4.126530 2.511876 0.000000 20 H 4.126562 4.751073 4.196829 2.251486 0.000000 21 H 2.497178 4.312567 5.020539 4.196769 2.511846 22 H 4.760733 4.135198 2.499872 1.803911 2.888234 23 H 4.135166 4.760659 4.194607 2.888294 1.803911 21 22 23 21 H 0.000000 22 H 4.194669 0.000000 23 H 2.499900 2.259829 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1011154 0.6662933 0.5634344 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3889659360 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.933184099824E-01 A.U. after 11 cycles Convg = 0.7791D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.77D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=5.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.34D-04 Max=8.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.63D-07 Max=9.32D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=9.85D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.67D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275378 0.000006975 -0.000149924 2 6 0.001051387 -0.000012347 -0.000536455 3 6 0.001051375 0.000012497 -0.000536448 4 6 0.000275367 -0.000006923 -0.000149917 5 8 -0.000263668 -0.000000007 0.000106300 6 1 0.000137211 0.000013929 -0.000047115 7 1 0.000137211 -0.000013908 -0.000047114 8 8 0.000003801 -0.000026791 0.000006780 9 8 0.000003814 0.000026813 0.000006764 10 6 -0.000639742 -0.000004376 0.000355642 11 6 -0.000639702 0.000004276 0.000355638 12 6 -0.000420715 -0.000007096 0.000214079 13 6 -0.000162238 0.000003553 0.000051033 14 6 -0.000162318 -0.000003593 0.000051082 15 6 -0.000420808 0.000007021 0.000214115 16 1 -0.000066842 0.000001350 0.000042792 17 1 -0.000066838 -0.000001359 0.000042792 18 1 -0.000034818 -0.000000489 0.000018114 19 1 -0.000018922 -0.000001433 -0.000016444 20 1 -0.000018927 0.000001418 -0.000016433 21 1 -0.000034831 0.000000483 0.000018118 22 1 0.000007422 -0.000001111 0.000008297 23 1 0.000007405 0.000001119 0.000008306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051387 RMS 0.000261009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.93910 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.614489 -1.136664 -0.374944 2 6 0 0.914738 -0.674442 -1.614951 3 6 0 0.914639 0.674516 -1.614979 4 6 0 1.614322 1.136891 -0.374991 5 8 0 2.026466 0.000159 0.350210 6 1 0 0.498661 -1.380110 -2.334597 7 1 0 0.498457 1.380094 -2.334653 8 8 0 1.880520 2.222167 0.107142 9 8 0 1.880845 -2.221881 0.107233 10 6 0 -2.583921 -0.724223 -0.521279 11 6 0 -2.584069 0.723849 -0.521259 12 6 0 -1.982116 1.408719 0.463938 13 6 0 -1.272265 0.760802 1.591991 14 6 0 -1.272166 -0.760965 1.592006 15 6 0 -1.981848 -1.408996 0.463913 16 1 0 -3.105677 -1.231395 -1.346250 17 1 0 -3.105946 1.230936 -1.346206 18 1 0 -1.987120 2.510112 0.483468 19 1 0 -0.204853 1.125663 1.586406 20 1 0 -0.204705 -1.125684 1.586512 21 1 0 -1.986630 -2.510390 0.483414 22 1 0 -1.728793 1.129813 2.551681 23 1 0 -1.728722 -1.130019 2.551666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496970 0.000000 3 C 2.303877 1.348958 0.000000 4 C 2.273555 2.303877 1.496970 0.000000 5 O 1.409943 2.356456 2.356456 1.409943 0.000000 6 H 2.268166 1.090403 2.216388 3.379357 3.383419 7 H 3.379357 2.216388 1.090403 2.268166 3.383419 8 O 3.403663 3.505522 2.508755 1.217019 2.240023 9 O 1.217020 2.508755 3.505522 3.403663 2.240023 10 C 4.221157 3.665953 3.923337 4.594605 4.747619 11 C 4.594650 3.923396 3.666008 4.221195 4.747654 12 C 4.485339 4.129541 3.640349 3.702980 4.250377 13 C 3.975244 4.138525 3.882609 3.513239 3.605860 14 C 3.513234 3.882604 4.138535 3.975267 3.605875 15 C 3.702902 3.640256 4.129462 4.485281 4.250321 16 H 4.819998 4.067695 4.457315 5.369406 5.543789 17 H 5.369487 4.457420 4.067794 4.820066 5.543852 18 H 5.196867 4.792236 4.024065 3.948806 4.735662 19 H 3.503572 3.839603 3.421354 2.675182 2.788140 20 H 2.675238 3.421424 3.839687 3.503655 2.788205 21 H 3.948666 4.023901 4.792102 5.196766 4.735561 22 H 4.987944 5.253991 4.955410 4.443183 4.497173 23 H 4.443214 4.955415 5.254011 4.988000 4.497238 6 7 8 9 10 6 H 0.000000 7 H 2.760204 0.000000 8 O 4.565964 2.929428 0.000000 9 O 2.929428 4.565964 4.444048 0.000000 10 C 3.636017 4.149401 5.385848 4.751015 0.000000 11 C 4.149465 3.636073 4.751042 5.385888 1.448072 12 C 4.665150 3.739810 3.963453 5.313282 2.425338 13 C 4.810175 4.351726 3.778944 4.587266 2.896835 14 C 4.351710 4.810186 4.587301 3.778929 2.487574 15 C 3.739708 4.665074 5.313240 3.963382 1.342389 16 H 3.740348 4.559233 6.237115 5.287635 1.100013 17 H 4.559350 3.740455 5.287684 6.237189 2.185329 18 H 5.408736 3.923881 3.896559 6.123272 3.438984 19 H 4.706176 3.991752 2.781964 4.212379 3.677551 20 H 3.991811 4.706261 4.212458 2.781983 3.203845 21 H 3.923696 5.408607 6.123196 3.896423 2.134610 22 H 5.927645 5.375830 4.494013 5.498969 3.689414 23 H 5.375811 5.927656 5.499044 4.494039 3.215435 11 12 13 14 15 11 C 0.000000 12 C 1.342389 0.000000 13 C 2.487574 1.481954 0.000000 14 C 2.896835 2.546389 1.521767 0.000000 15 C 2.425338 2.817716 2.546389 1.481954 0.000000 16 H 2.185329 3.392547 3.995436 3.495199 2.138042 17 H 1.100013 2.138042 3.495199 3.995436 3.392546 18 H 2.134610 1.101577 2.190873 3.527032 3.919160 19 H 3.203807 2.121018 1.128062 2.167615 3.292750 20 H 3.677614 3.292804 2.167613 1.128062 2.121022 21 H 3.438984 3.919161 3.527033 2.190873 1.101577 22 H 3.215473 2.121469 1.124985 2.168992 3.296720 23 H 3.689351 3.296666 2.168994 1.124985 2.121465 16 17 18 19 20 16 H 0.000000 17 H 2.462331 0.000000 18 H 4.312529 2.497152 0.000000 19 H 4.750892 4.126456 2.511901 0.000000 20 H 4.126488 4.750968 4.196751 2.251347 0.000000 21 H 2.497152 4.312529 5.020502 4.196690 2.511871 22 H 4.760775 4.135251 2.499893 1.803931 2.888193 23 H 4.135218 4.760699 4.194611 2.888253 1.803932 21 22 23 21 H 0.000000 22 H 4.194673 0.000000 23 H 2.499921 2.259832 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1001571 0.6623899 0.5608942 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.0057024355 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.934890431680E-01 A.U. after 11 cycles Convg = 0.7367D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.83D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=8.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.65D-06 Max=5.17D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-07 Max=9.35D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252391 0.000006728 -0.000138796 2 6 0.000990561 -0.000012402 -0.000491589 3 6 0.000990552 0.000012543 -0.000491585 4 6 0.000252382 -0.000006682 -0.000138787 5 8 -0.000262874 -0.000000008 0.000092780 6 1 0.000130080 0.000014049 -0.000041358 7 1 0.000130080 -0.000014029 -0.000041358 8 8 -0.000010361 -0.000027426 0.000007196 9 8 -0.000010348 0.000027445 0.000007184 10 6 -0.000602410 -0.000004904 0.000337495 11 6 -0.000602374 0.000004813 0.000337493 12 6 -0.000388235 -0.000007751 0.000196436 13 6 -0.000137244 0.000003848 0.000036752 14 6 -0.000137319 -0.000003883 0.000036799 15 6 -0.000388317 0.000007682 0.000196464 16 1 -0.000063155 0.000001477 0.000041466 17 1 -0.000063151 -0.000001486 0.000041466 18 1 -0.000031990 -0.000000533 0.000016598 19 1 -0.000017304 -0.000001475 -0.000017011 20 1 -0.000017307 0.000001461 -0.000017000 21 1 -0.000032002 0.000000527 0.000016602 22 1 0.000009181 -0.000001208 0.000006372 23 1 0.000009164 0.000001214 0.000006381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990561 RMS 0.000244284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.20444 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619326 -1.136660 -0.377301 2 6 0 0.933023 -0.674435 -1.624821 3 6 0 0.932923 0.674512 -1.624848 4 6 0 1.619159 1.136889 -0.377348 5 8 0 2.023166 0.000159 0.352407 6 1 0 0.524947 -1.380136 -2.349009 7 1 0 0.524744 1.380123 -2.349065 8 8 0 1.880403 2.222154 0.107488 9 8 0 1.880729 -2.221867 0.107579 10 6 0 -2.595350 -0.724218 -0.514997 11 6 0 -2.595497 0.723843 -0.514977 12 6 0 -1.989347 1.408709 0.467631 13 6 0 -1.274679 0.760800 1.592624 14 6 0 -1.274581 -0.760963 1.592640 15 6 0 -1.989081 -1.408987 0.467605 16 1 0 -3.120511 -1.231386 -1.337802 17 1 0 -3.120779 1.230925 -1.337758 18 1 0 -1.994228 2.510094 0.487140 19 1 0 -0.207269 1.125595 1.582448 20 1 0 -0.207122 -1.125618 1.582556 21 1 0 -1.993740 -2.510374 0.487087 22 1 0 -1.727059 1.129813 2.554275 23 1 0 -1.726992 -1.130018 2.554261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496987 0.000000 3 C 2.303880 1.348946 0.000000 4 C 2.273549 2.303880 1.496986 0.000000 5 O 1.409936 2.356463 2.356463 1.409936 0.000000 6 H 2.268166 1.090408 2.216400 3.379373 3.383419 7 H 3.379373 2.216400 1.090408 2.268165 3.383419 8 O 3.403647 3.505517 2.508765 1.217011 2.240006 9 O 1.217011 2.508765 3.505517 3.403647 2.240006 10 C 4.237046 3.699135 3.954355 4.609203 4.754766 11 C 4.609247 3.954414 3.699189 4.237084 4.754800 12 C 4.496147 4.154285 3.668402 3.716072 4.254122 13 C 3.981988 4.157619 3.902958 3.520871 3.604511 14 C 3.520868 3.902954 4.157630 3.982013 3.604528 15 C 3.715996 3.668310 4.154207 4.496090 4.254067 16 H 4.837105 4.101672 4.488337 5.384762 5.552560 17 H 5.384843 4.488442 4.101770 4.837173 5.552623 18 H 5.206135 4.813563 4.049453 3.961009 4.738922 19 H 3.506403 3.850577 3.433695 2.678948 2.784680 20 H 2.679007 3.433768 3.850664 3.506489 2.784749 21 H 3.960871 4.049292 4.813431 5.206036 4.738823 22 H 4.992929 5.272209 4.974724 4.448780 4.493165 23 H 4.448814 4.974732 5.272232 4.992987 4.493233 6 7 8 9 10 6 H 0.000000 7 H 2.760260 0.000000 8 O 4.565975 2.929416 0.000000 9 O 2.929416 4.565975 4.444021 0.000000 10 C 3.678326 4.186531 5.394531 4.760865 0.000000 11 C 4.186595 3.678381 4.760892 5.394570 1.448061 12 C 4.693910 3.775611 3.970688 5.318666 2.425319 13 C 4.833088 4.377031 3.780970 4.588928 2.896812 14 C 4.377016 4.833100 4.588964 3.780956 2.487552 15 C 3.775511 4.693834 5.318626 3.970619 1.342378 16 H 3.786031 4.596794 6.246995 5.299300 1.100010 17 H 4.596911 3.786138 5.299349 6.247068 2.185314 18 H 5.433587 3.958043 3.903820 6.127871 3.438953 19 H 4.719235 4.007171 2.781425 4.211944 3.677501 20 H 4.007232 4.719323 4.212027 2.781446 3.203823 21 H 3.957861 5.433460 6.127797 3.903687 2.134586 22 H 5.950931 5.401483 4.493747 5.498747 3.689417 23 H 5.401467 5.950943 5.498823 4.493777 3.215441 11 12 13 14 15 11 C 0.000000 12 C 1.342378 0.000000 13 C 2.487551 1.481940 0.000000 14 C 2.896812 2.546373 1.521764 0.000000 15 C 2.425319 2.817696 2.546373 1.481940 0.000000 16 H 2.185314 3.392524 3.995410 3.495174 2.138030 17 H 1.100010 2.138030 3.495174 3.995410 3.392523 18 H 2.134586 1.101568 2.190861 3.527015 3.919133 19 H 3.203784 2.121032 1.128071 2.167570 3.292694 20 H 3.677565 3.292749 2.167568 1.128070 2.121035 21 H 3.438953 3.919133 3.527015 2.190861 1.101568 22 H 3.215480 2.121477 1.124985 2.168990 3.296719 23 H 3.689353 3.296664 2.168992 1.124985 2.121473 16 17 18 19 20 16 H 0.000000 17 H 2.462311 0.000000 18 H 4.312493 2.497127 0.000000 19 H 4.750810 4.126408 2.511923 0.000000 20 H 4.126441 4.750887 4.196675 2.251212 0.000000 21 H 2.497127 4.312493 5.020467 4.196613 2.511892 22 H 4.760802 4.135288 2.499920 1.803948 2.888151 23 H 4.135254 4.760726 4.194618 2.888212 1.803949 21 22 23 21 H 0.000000 22 H 4.194681 0.000000 23 H 2.499949 2.259831 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0992768 0.6585798 0.5583911 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.6335376195 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.936486725381E-01 A.U. after 11 cycles Convg = 0.8735D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.06D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.26D-04 Max=8.93D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.49D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.68D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230698 0.000006465 -0.000128370 2 6 0.000931941 -0.000012477 -0.000449099 3 6 0.000931931 0.000012609 -0.000449094 4 6 0.000230689 -0.000006422 -0.000128368 5 8 -0.000260925 -0.000000009 0.000079715 6 1 0.000123212 0.000014185 -0.000035881 7 1 0.000123212 -0.000014166 -0.000035880 8 8 -0.000023085 -0.000028090 0.000007292 9 8 -0.000023073 0.000028103 0.000007278 10 6 -0.000566037 -0.000005430 0.000319954 11 6 -0.000566004 0.000005346 0.000319953 12 6 -0.000357609 -0.000008432 0.000179887 13 6 -0.000114568 0.000004156 0.000023849 14 6 -0.000114639 -0.000004187 0.000023892 15 6 -0.000357683 0.000008368 0.000179911 16 1 -0.000059495 0.000001611 0.000040178 17 1 -0.000059491 -0.000001619 0.000040179 18 1 -0.000029346 -0.000000580 0.000015189 19 1 -0.000015903 -0.000001528 -0.000017430 20 1 -0.000015905 0.000001514 -0.000017418 21 1 -0.000029357 0.000000575 0.000015192 22 1 0.000010726 -0.000001305 0.000004531 23 1 0.000010709 0.000001312 0.000004540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931941 RMS 0.000228362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.46978 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.624064 -1.136657 -0.379610 2 6 0 0.951393 -0.674428 -1.634549 3 6 0 0.951294 0.674508 -1.634577 4 6 0 1.623896 1.136887 -0.379657 5 8 0 2.019673 0.000159 0.354586 6 1 0 0.551411 -1.380160 -2.363217 7 1 0 0.551207 1.380151 -2.363272 8 8 0 1.880093 2.222142 0.107867 9 8 0 1.880418 -2.221855 0.107958 10 6 0 -2.606845 -0.724214 -0.508646 11 6 0 -2.606992 0.723837 -0.508626 12 6 0 -1.996463 1.408699 0.471255 13 6 0 -1.276809 0.760798 1.593053 14 6 0 -1.276712 -0.760962 1.593069 15 6 0 -1.996198 -1.408978 0.471230 16 1 0 -3.135549 -1.231377 -1.329177 17 1 0 -3.135816 1.230915 -1.329132 18 1 0 -2.001199 2.510077 0.490734 19 1 0 -0.209422 1.125528 1.578127 20 1 0 -0.209278 -1.125554 1.578238 21 1 0 -2.000714 -2.510358 0.490682 22 1 0 -1.724882 1.129813 2.556718 23 1 0 -1.724819 -1.130015 2.556705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497002 0.000000 3 C 2.303884 1.348936 0.000000 4 C 2.273544 2.303884 1.497001 0.000000 5 O 1.409930 2.356469 2.356470 1.409930 0.000000 6 H 2.268165 1.090412 2.216412 3.379388 3.383419 7 H 3.379388 2.216412 1.090412 2.268165 3.383419 8 O 3.403633 3.505512 2.508775 1.217002 2.239991 9 O 1.217002 2.508775 3.505512 3.403633 2.239991 10 C 4.252922 3.732452 3.985535 4.623798 4.761780 11 C 4.623842 3.985593 3.732505 4.252959 4.761813 12 C 4.506775 4.178958 3.696327 3.728932 4.257574 13 C 3.988333 4.176383 3.922943 3.528047 3.602660 14 C 3.528046 3.922941 4.176396 3.988359 3.602679 15 C 3.728858 3.696237 4.178881 4.506720 4.257521 16 H 4.854334 4.136005 4.519729 5.400239 5.561299 17 H 5.400319 4.519833 4.136104 4.854401 5.561361 18 H 5.215237 4.834843 4.074736 3.972977 4.741902 19 H 3.508830 3.861169 3.445598 2.682182 2.780714 20 H 2.682244 3.445675 3.861260 3.508920 2.780786 21 H 3.972842 4.074577 4.834712 5.215139 4.741806 22 H 4.997434 5.290034 4.993613 4.453837 4.488563 23 H 4.453875 4.993624 5.290059 4.997495 4.488634 6 7 8 9 10 6 H 0.000000 7 H 2.760312 0.000000 8 O 4.565986 2.929405 0.000000 9 O 2.929405 4.565986 4.443997 0.000000 10 C 3.720790 4.223894 5.403120 4.770604 0.000000 11 C 4.223958 3.720844 4.770630 5.403159 1.448051 12 C 4.722672 3.811297 3.977615 5.323825 2.425302 13 C 4.855735 4.402017 3.782503 4.590186 2.896790 14 C 4.402004 4.855748 4.590223 3.782490 2.487531 15 C 3.811198 4.722597 5.323786 3.977548 1.342367 16 H 3.832108 4.634825 6.256880 5.310963 1.100006 17 H 4.634942 3.832214 5.311011 6.256953 2.185300 18 H 5.458461 3.992100 3.910744 6.132263 3.438925 19 H 4.731969 4.022190 2.780341 4.211152 3.677472 20 H 4.022255 4.732061 4.211238 2.780365 3.203824 21 H 3.991919 5.458334 6.132190 3.910613 2.134563 22 H 5.973879 5.426745 4.492872 5.498026 3.689407 23 H 5.426732 5.973894 5.498104 4.492906 3.215434 11 12 13 14 15 11 C 0.000000 12 C 1.342367 0.000000 13 C 2.487531 1.481927 0.000000 14 C 2.896791 2.546357 1.521760 0.000000 15 C 2.425302 2.817677 2.546357 1.481927 0.000000 16 H 2.185300 3.392502 3.995385 3.495152 2.138020 17 H 1.100006 2.138020 3.495152 3.995385 3.392502 18 H 2.134563 1.101560 2.190850 3.526998 3.919107 19 H 3.203784 2.121053 1.128080 2.167528 3.292645 20 H 3.677537 3.292701 2.167525 1.128080 2.121056 21 H 3.438925 3.919107 3.526999 2.190850 1.101560 22 H 3.215473 2.121483 1.124985 2.168987 3.296715 23 H 3.689343 3.296659 2.168989 1.124986 2.121478 16 17 18 19 20 16 H 0.000000 17 H 2.462292 0.000000 18 H 4.312459 2.497103 0.000000 19 H 4.750751 4.126384 2.511944 0.000000 20 H 4.126418 4.750829 4.196601 2.251082 0.000000 21 H 2.497103 4.312459 5.020434 4.196538 2.511912 22 H 4.760817 4.135310 2.499954 1.803962 2.888107 23 H 4.135276 4.760739 4.194627 2.888169 1.803963 21 22 23 21 H 0.000000 22 H 4.194691 0.000000 23 H 2.499983 2.259828 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0984759 0.6548638 0.5559264 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2726410003 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.937978451150E-01 A.U. after 11 cycles Convg = 0.8464D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.94D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=5.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.22D-04 Max=8.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.41D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.42D-07 Max=9.40D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.67D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.80D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210334 0.000006188 -0.000118656 2 6 0.000875798 -0.000012571 -0.000409076 3 6 0.000875794 0.000012695 -0.000409074 4 6 0.000210328 -0.000006151 -0.000118650 5 8 -0.000258043 -0.000000010 0.000067195 6 1 0.000116633 0.000014334 -0.000030690 7 1 0.000116634 -0.000014317 -0.000030690 8 8 -0.000034439 -0.000028775 0.000007080 9 8 -0.000034426 0.000028787 0.000007071 10 6 -0.000530850 -0.000005978 0.000303129 11 6 -0.000530824 0.000005901 0.000303133 12 6 -0.000328872 -0.000009143 0.000164425 13 6 -0.000094123 0.000004474 0.000012268 14 6 -0.000094188 -0.000004500 0.000012309 15 6 -0.000328941 0.000009086 0.000164446 16 1 -0.000055880 0.000001752 0.000038936 17 1 -0.000055877 -0.000001759 0.000038937 18 1 -0.000026873 -0.000000630 0.000013878 19 1 -0.000014710 -0.000001584 -0.000017711 20 1 -0.000014712 0.000001571 -0.000017700 21 1 -0.000026882 0.000000626 0.000013879 22 1 0.000012068 -0.000001407 0.000002775 23 1 0.000012052 0.000001413 0.000002784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875798 RMS 0.000213293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.73511 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628698 -1.136655 -0.381870 2 6 0 0.969845 -0.674423 -1.644133 3 6 0 0.969745 0.674505 -1.644160 4 6 0 1.628530 1.136886 -0.381916 5 8 0 2.015984 0.000159 0.356743 6 1 0 0.578051 -1.380183 -2.377215 7 1 0 0.577847 1.380178 -2.377270 8 8 0 1.879582 2.222131 0.108278 9 8 0 1.879908 -2.221844 0.108369 10 6 0 -2.618396 -0.724210 -0.502226 11 6 0 -2.618543 0.723831 -0.502206 12 6 0 -2.003459 1.408689 0.474812 13 6 0 -1.278652 0.760796 1.593275 14 6 0 -1.278557 -0.760960 1.593292 15 6 0 -2.003196 -1.408970 0.474787 16 1 0 -3.150780 -1.231370 -1.320372 17 1 0 -3.151047 1.230905 -1.320327 18 1 0 -2.008031 2.510061 0.494250 19 1 0 -0.211314 1.125464 1.573441 20 1 0 -0.211171 -1.125493 1.573555 21 1 0 -2.007548 -2.510343 0.494198 22 1 0 -1.722262 1.129811 2.559004 23 1 0 -1.722202 -1.130012 2.558992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497015 0.000000 3 C 2.303887 1.348927 0.000000 4 C 2.273541 2.303887 1.497015 0.000000 5 O 1.409924 2.356474 2.356474 1.409924 0.000000 6 H 2.268164 1.090417 2.216424 3.379402 3.383419 7 H 3.379402 2.216424 1.090417 2.268163 3.383419 8 O 3.403621 3.505508 2.508783 1.216994 2.239978 9 O 1.216994 2.508783 3.505508 3.403621 2.239978 10 C 4.268771 3.765887 4.016862 4.638377 4.768650 11 C 4.638420 4.016919 3.765940 4.268807 4.768683 12 C 4.517217 4.203548 3.724113 3.741551 4.260731 13 C 3.994271 4.194807 3.942553 3.534761 3.600307 14 C 3.534762 3.942553 4.194821 3.994299 3.600328 15 C 3.741479 3.724024 4.203473 4.517162 4.260679 16 H 4.871669 4.170679 4.551475 5.415823 5.569994 17 H 5.415902 4.551579 4.170776 4.871736 5.570055 18 H 5.224167 4.856065 4.099905 3.984703 4.744599 19 H 3.510850 3.871370 3.457054 2.684879 2.776243 20 H 2.684944 3.457134 3.871465 3.510943 2.776318 21 H 3.984570 4.099748 4.855935 5.224071 4.744505 22 H 5.001453 5.307453 5.012065 4.458348 4.483364 23 H 4.458389 5.012079 5.307480 5.001517 4.483438 6 7 8 9 10 6 H 0.000000 7 H 2.760361 0.000000 8 O 4.565997 2.929395 0.000000 9 O 2.929395 4.565997 4.443974 0.000000 10 C 3.763397 4.261480 5.411604 4.780218 0.000000 11 C 4.261542 3.763451 4.780243 5.411642 1.448041 12 C 4.751427 3.846859 3.984225 5.328752 2.425285 13 C 4.878107 4.426675 3.783538 4.591034 2.896771 14 C 4.426664 4.878122 4.591072 3.783527 2.487512 15 C 3.846762 4.751353 5.328714 3.984159 1.342357 16 H 3.878562 4.673315 6.266758 5.322609 1.100003 17 H 4.673431 3.878667 5.322656 6.266830 2.185287 18 H 5.483350 4.026044 3.917323 6.136440 3.438898 19 H 4.744370 4.036802 2.778709 4.210002 3.677463 20 H 4.036870 4.744466 4.210091 2.778735 3.203846 21 H 4.025866 5.483224 6.136369 3.917195 2.134541 22 H 5.996479 5.451604 4.491381 5.496802 3.689387 23 H 5.451595 5.996496 5.496881 4.491419 3.215415 11 12 13 14 15 11 C 0.000000 12 C 1.342357 0.000000 13 C 2.487512 1.481915 0.000000 14 C 2.896771 2.546343 1.521756 0.000000 15 C 2.425285 2.817659 2.546343 1.481915 0.000000 16 H 2.185287 3.392483 3.995363 3.495131 2.138010 17 H 1.100003 2.138010 3.495131 3.995363 3.392483 18 H 2.134541 1.101552 2.190839 3.526983 3.919082 19 H 3.203806 2.121082 1.128090 2.167487 3.292603 20 H 3.677529 3.292660 2.167485 1.128090 2.121085 21 H 3.438898 3.919082 3.526983 2.190839 1.101553 22 H 3.215455 2.121486 1.124986 2.168983 3.296709 23 H 3.689322 3.296652 2.168986 1.124987 2.121482 16 17 18 19 20 16 H 0.000000 17 H 2.462275 0.000000 18 H 4.312427 2.497081 0.000000 19 H 4.750713 4.126383 2.511962 0.000000 20 H 4.126418 4.750793 4.196529 2.250957 0.000000 21 H 2.497081 4.312427 5.020404 4.196465 2.511930 22 H 4.760819 4.135318 2.499993 1.803973 2.888062 23 H 4.135284 4.760740 4.194638 2.888125 1.803973 21 22 23 21 H 0.000000 22 H 4.194703 0.000000 23 H 2.500022 2.259823 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0977555 0.6512426 0.5535012 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.9231745159 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.939371338434E-01 A.U. after 11 cycles Convg = 0.8809D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.99D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=5.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=9.05D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.39D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=5.11D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.35D-07 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.66D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191326 0.000005913 -0.000109656 2 6 0.000822350 -0.000012687 -0.000371566 3 6 0.000822343 0.000012803 -0.000371564 4 6 0.000191318 -0.000005875 -0.000109657 5 8 -0.000254409 -0.000000011 0.000055259 6 1 0.000110360 0.000014498 -0.000025789 7 1 0.000110361 -0.000014482 -0.000025788 8 8 -0.000044475 -0.000029477 0.000006585 9 8 -0.000044468 0.000029482 0.000006575 10 6 -0.000497012 -0.000006526 0.000287082 11 6 -0.000496987 0.000006456 0.000287085 12 6 -0.000302029 -0.000009881 0.000150050 13 6 -0.000075838 0.000004802 0.000001964 14 6 -0.000075897 -0.000004826 0.000002003 15 6 -0.000302088 0.000009828 0.000150066 16 1 -0.000052343 0.000001897 0.000037754 17 1 -0.000052339 -0.000001904 0.000037755 18 1 -0.000024576 -0.000000683 0.000012666 19 1 -0.000013715 -0.000001645 -0.000017861 20 1 -0.000013716 0.000001633 -0.000017852 21 1 -0.000024584 0.000000679 0.000012668 22 1 0.000013217 -0.000001511 0.000001106 23 1 0.000013202 0.000001516 0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822350 RMS 0.000199107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.00045 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.633224 -1.136654 -0.384079 2 6 0 0.988374 -0.674418 -1.653565 3 6 0 0.988274 0.674502 -1.653593 4 6 0 1.633057 1.136885 -0.384125 5 8 0 2.012101 0.000159 0.358876 6 1 0 0.604865 -1.380205 -2.390997 7 1 0 0.604660 1.380203 -2.391053 8 8 0 1.878869 2.222121 0.108719 9 8 0 1.879195 -2.221833 0.108810 10 6 0 -2.629996 -0.724206 -0.495737 11 6 0 -2.630141 0.723826 -0.495717 12 6 0 -2.010332 1.408680 0.478300 13 6 0 -1.280211 0.760794 1.593289 14 6 0 -1.280117 -0.760959 1.593308 15 6 0 -2.010070 -1.408962 0.478276 16 1 0 -3.166190 -1.231363 -1.311388 17 1 0 -3.166457 1.230896 -1.311343 18 1 0 -2.014722 2.510046 0.497688 19 1 0 -0.212946 1.125402 1.568391 20 1 0 -0.212805 -1.125433 1.568508 21 1 0 -2.014241 -2.510329 0.497636 22 1 0 -1.719198 1.129808 2.561130 23 1 0 -1.719142 -1.130007 2.561119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497027 0.000000 3 C 2.303891 1.348920 0.000000 4 C 2.273539 2.303890 1.497027 0.000000 5 O 1.409919 2.356478 2.356478 1.409920 0.000000 6 H 2.268162 1.090422 2.216436 3.379416 3.383418 7 H 3.379416 2.216436 1.090422 2.268162 3.383418 8 O 3.403610 3.505505 2.508790 1.216986 2.239965 9 O 1.216986 2.508790 3.505505 3.403610 2.239965 10 C 4.284580 3.799427 4.048320 4.652927 4.775367 11 C 4.652971 4.048376 3.799479 4.284615 4.775399 12 C 4.527464 4.228048 3.751750 3.753922 4.263586 13 C 3.999800 4.212882 3.961781 3.541008 3.597452 14 C 3.541011 3.961783 4.212898 3.999829 3.597474 15 C 3.753851 3.751662 4.227973 4.527411 4.263536 16 H 4.889095 4.205672 4.583558 5.431500 5.578631 17 H 5.431579 4.583661 4.205769 4.889161 5.578692 18 H 5.232920 4.877221 4.124951 3.996180 4.747010 19 H 3.512461 3.881176 3.468057 2.687039 2.771270 20 H 2.687107 3.468141 3.881274 3.512559 2.771349 21 H 3.996049 4.124796 4.877093 5.232825 4.746918 22 H 5.004982 5.324456 5.030069 4.462308 4.477569 23 H 4.462353 5.030086 5.324485 5.005047 4.477646 6 7 8 9 10 6 H 0.000000 7 H 2.760407 0.000000 8 O 4.566007 2.929384 0.000000 9 O 2.929384 4.566007 4.443954 0.000000 10 C 3.806135 4.299274 5.419969 4.789693 0.000000 11 C 4.299336 3.806188 4.789719 5.420007 1.448032 12 C 4.780168 3.882291 3.990509 5.333439 2.425271 13 C 4.900196 4.450999 3.784073 4.591469 2.896753 14 C 4.450989 4.900213 4.591509 3.784063 2.487495 15 C 3.882195 4.780095 5.333402 3.990444 1.342349 16 H 3.925375 4.712246 6.276613 5.334220 1.099999 17 H 4.712363 3.925479 5.334268 6.276685 2.185275 18 H 5.508247 4.059869 3.923550 6.140399 3.438872 19 H 4.756431 4.051000 2.776531 4.208493 3.677473 20 H 4.051071 4.756531 4.208586 2.776558 3.203888 21 H 4.059692 5.508122 6.140329 3.923425 2.134521 22 H 6.018720 5.476050 4.489271 5.495071 3.689357 23 H 5.476044 6.018738 5.495152 4.489313 3.215384 11 12 13 14 15 11 C 0.000000 12 C 1.342349 0.000000 13 C 2.487495 1.481903 0.000000 14 C 2.896753 2.546329 1.521753 0.000000 15 C 2.425270 2.817643 2.546329 1.481903 0.000000 16 H 2.185275 3.392465 3.995342 3.495112 2.138002 17 H 1.099999 2.138002 3.495112 3.995342 3.392465 18 H 2.134521 1.101545 2.190829 3.526968 3.919059 19 H 3.203848 2.121118 1.128101 2.167448 3.292569 20 H 3.677540 3.292627 2.167446 1.128101 2.121121 21 H 3.438872 3.919059 3.526968 2.190829 1.101545 22 H 3.215424 2.121487 1.124987 2.168979 3.296701 23 H 3.689290 3.296643 2.168981 1.124988 2.121483 16 17 18 19 20 16 H 0.000000 17 H 2.462259 0.000000 18 H 4.312398 2.497060 0.000000 19 H 4.750697 4.126405 2.511979 0.000000 20 H 4.126440 4.750777 4.196459 2.250836 0.000000 21 H 2.497060 4.312397 5.020375 4.196394 2.511947 22 H 4.760809 4.135314 2.500037 1.803980 2.888015 23 H 4.135279 4.760729 4.194651 2.888079 1.803981 21 22 23 21 H 0.000000 22 H 4.194717 0.000000 23 H 2.500067 2.259814 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0971168 0.6477167 0.5511165 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.5852670149 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.940671257585E-01 A.U. after 11 cycles Convg = 0.8379D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=5.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.21D-04 Max=9.11D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.47D-06 Max=5.08D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=9.44D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.65D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173679 0.000005611 -0.000101398 2 6 0.000771726 -0.000012815 -0.000336576 3 6 0.000771723 0.000012923 -0.000336576 4 6 0.000173679 -0.000005581 -0.000101394 5 8 -0.000250152 -0.000000011 0.000043921 6 1 0.000104402 0.000014674 -0.000021179 7 1 0.000104404 -0.000014658 -0.000021179 8 8 -0.000053244 -0.000030199 0.000005820 9 8 -0.000053233 0.000030205 0.000005818 10 6 -0.000464633 -0.000007093 0.000271859 11 6 -0.000464613 0.000007027 0.000271867 12 6 -0.000277084 -0.000010638 0.000136747 13 6 -0.000059651 0.000005134 -0.000007092 14 6 -0.000059704 -0.000005153 -0.000007058 15 6 -0.000277137 0.000010590 0.000136758 16 1 -0.000048893 0.000002048 0.000036630 17 1 -0.000048890 -0.000002054 0.000036631 18 1 -0.000022447 -0.000000739 0.000011548 19 1 -0.000012908 -0.000001711 -0.000017885 20 1 -0.000012907 0.000001700 -0.000017877 21 1 -0.000022454 0.000000735 0.000011549 22 1 0.000014175 -0.000001615 -0.000000473 23 1 0.000014161 0.000001619 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771726 RMS 0.000185818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.26579 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637640 -1.136654 -0.386239 2 6 0 1.006975 -0.674413 -1.662842 3 6 0 1.006875 0.674500 -1.662870 4 6 0 1.637473 1.136886 -0.386285 5 8 0 2.008022 0.000158 0.360981 6 1 0 0.631850 -1.380225 -2.404558 7 1 0 0.631645 1.380227 -2.404613 8 8 0 1.877948 2.222112 0.109187 9 8 0 1.878275 -2.221824 0.109278 10 6 0 -2.641631 -0.724203 -0.489179 11 6 0 -2.641777 0.723821 -0.489160 12 6 0 -2.017079 1.408672 0.481721 13 6 0 -1.281486 0.760792 1.593097 14 6 0 -1.281394 -0.760958 1.593116 15 6 0 -2.016818 -1.408955 0.481697 16 1 0 -3.181765 -1.231356 -1.302225 17 1 0 -3.182031 1.230887 -1.302179 18 1 0 -2.021269 2.510032 0.501049 19 1 0 -0.214324 1.125343 1.562983 20 1 0 -0.214185 -1.125376 1.563103 21 1 0 -2.020790 -2.510316 0.500997 22 1 0 -1.715698 1.129803 2.563092 23 1 0 -1.715645 -1.130000 2.563082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497037 0.000000 3 C 2.303894 1.348913 0.000000 4 C 2.273539 2.303894 1.497037 0.000000 5 O 1.409915 2.356481 2.356481 1.409916 0.000000 6 H 2.268161 1.090427 2.216448 3.379430 3.383417 7 H 3.379430 2.216448 1.090427 2.268160 3.383417 8 O 3.403601 3.505501 2.508796 1.216979 2.239954 9 O 1.216979 2.508796 3.505501 3.403601 2.239954 10 C 4.300335 3.833053 4.079892 4.667437 4.781919 11 C 4.667480 4.079948 3.833104 4.300370 4.781951 12 C 4.537511 4.252446 3.779229 3.766039 4.266136 13 C 4.004918 4.230604 3.980624 3.546790 3.594097 14 C 3.546795 3.980627 4.230621 4.004949 3.594121 15 C 3.765969 3.779143 4.252372 4.537459 4.266088 16 H 4.906594 4.240964 4.615958 5.447253 5.587197 17 H 5.447332 4.616061 4.241061 4.906660 5.587257 18 H 5.241489 4.898304 4.149865 4.007404 4.749133 19 H 3.513669 3.890584 3.478608 2.688668 2.765804 20 H 2.688739 3.478695 3.890686 3.513770 2.765886 21 H 4.007275 4.149711 4.898177 5.241397 4.749043 22 H 5.008019 5.341036 5.047619 4.465717 4.471183 23 H 4.465765 5.047639 5.341068 5.008087 4.471264 6 7 8 9 10 6 H 0.000000 7 H 2.760452 0.000000 8 O 4.566016 2.929375 0.000000 9 O 2.929375 4.566016 4.443936 0.000000 10 C 3.848989 4.337263 5.428205 4.799018 0.000000 11 C 4.337325 3.849042 4.799043 5.428243 1.448024 12 C 4.808885 3.917585 3.996461 5.337883 2.425257 13 C 4.921997 4.474982 3.784108 4.591493 2.896736 14 C 4.474974 4.922015 4.591534 3.784100 2.487479 15 C 3.917490 4.808812 5.337847 3.996398 1.342341 16 H 3.972526 4.751603 6.286432 5.345781 1.099996 17 H 4.751719 3.972630 5.345828 6.286503 2.185264 18 H 5.533145 4.093567 3.929421 6.144134 3.438848 19 H 4.768151 4.064782 2.773811 4.206632 3.677501 20 H 4.064856 4.768254 4.206729 2.773840 3.203951 21 H 4.093391 5.533020 6.144066 3.929298 2.134501 22 H 6.040593 5.500075 4.486544 5.492836 3.689316 23 H 5.500072 6.040613 5.492920 4.486590 3.215342 11 12 13 14 15 11 C 0.000000 12 C 1.342341 0.000000 13 C 2.487479 1.481891 0.000000 14 C 2.896737 2.546316 1.521750 0.000000 15 C 2.425257 2.817627 2.546316 1.481891 0.000000 16 H 2.185264 3.392449 3.995323 3.495095 2.137995 17 H 1.099996 2.137995 3.495095 3.995323 3.392448 18 H 2.134501 1.101538 2.190819 3.526953 3.919037 19 H 3.203909 2.121161 1.128113 2.167412 3.292541 20 H 3.677569 3.292600 2.167409 1.128112 2.121165 21 H 3.438848 3.919037 3.526954 2.190819 1.101538 22 H 3.215383 2.121486 1.124989 2.168974 3.296691 23 H 3.689248 3.296632 2.168977 1.124989 2.121482 16 17 18 19 20 16 H 0.000000 17 H 2.462244 0.000000 18 H 4.312370 2.497041 0.000000 19 H 4.750700 4.126449 2.511995 0.000000 20 H 4.126484 4.750782 4.196392 2.250719 0.000000 21 H 2.497041 4.312370 5.020348 4.196326 2.511961 22 H 4.760788 4.135296 2.500085 1.803985 2.887968 23 H 4.135261 4.760706 4.194665 2.888033 1.803985 21 22 23 21 H 0.000000 22 H 4.194733 0.000000 23 H 2.500116 2.259803 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0965606 0.6442860 0.5487730 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.2589827050 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.941884104178E-01 A.U. after 11 cycles Convg = 0.8358D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=5.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.24D-04 Max=9.17D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.42D-06 Max=5.05D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.20D-07 Max=9.47D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.63D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.90D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157413 0.000005309 -0.000093858 2 6 0.000724011 -0.000012960 -0.000304074 3 6 0.000724001 0.000013061 -0.000304072 4 6 0.000157406 -0.000005276 -0.000093861 5 8 -0.000245363 -0.000000012 0.000033156 6 1 0.000098766 0.000014856 -0.000016857 7 1 0.000098766 -0.000014842 -0.000016855 8 8 -0.000060783 -0.000030937 0.000004784 9 8 -0.000060782 0.000030936 0.000004780 10 6 -0.000433781 -0.000007653 0.000257463 11 6 -0.000433763 0.000007594 0.000257470 12 6 -0.000254017 -0.000011406 0.000124508 13 6 -0.000045521 0.000005465 -0.000014923 14 6 -0.000045567 -0.000005482 -0.000014893 15 6 -0.000254062 0.000011362 0.000124514 16 1 -0.000045542 0.000002201 0.000035563 17 1 -0.000045539 -0.000002207 0.000035565 18 1 -0.000020484 -0.000000795 0.000010525 19 1 -0.000012275 -0.000001777 -0.000017787 20 1 -0.000012274 0.000001767 -0.000017780 21 1 -0.000020491 0.000000792 0.000010526 22 1 0.000014947 -0.000001721 -0.000001953 23 1 0.000014935 0.000001724 -0.000001944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724011 RMS 0.000173422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.53113 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641944 -1.136654 -0.388350 2 6 0 1.025645 -0.674409 -1.671960 3 6 0 1.025545 0.674499 -1.671987 4 6 0 1.641776 1.136886 -0.388397 5 8 0 2.003748 0.000158 0.363054 6 1 0 0.659003 -1.380244 -2.417891 7 1 0 0.658798 1.380250 -2.417946 8 8 0 1.876820 2.222103 0.109678 9 8 0 1.877147 -2.221816 0.109769 10 6 0 -2.653292 -0.724200 -0.482554 11 6 0 -2.653437 0.723816 -0.482535 12 6 0 -2.023696 1.408664 0.485075 13 6 0 -1.282486 0.760790 1.592702 14 6 0 -1.282395 -0.760956 1.592722 15 6 0 -2.023436 -1.408948 0.485051 16 1 0 -3.197486 -1.231350 -1.292886 17 1 0 -3.197751 1.230879 -1.292840 18 1 0 -2.027670 2.510019 0.504334 19 1 0 -0.215458 1.125286 1.557229 20 1 0 -0.215319 -1.125322 1.557350 21 1 0 -2.027193 -2.510304 0.504282 22 1 0 -1.711774 1.129797 2.564889 23 1 0 -1.711724 -1.129992 2.564880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497047 0.000000 3 C 2.303898 1.348908 0.000000 4 C 2.273540 2.303898 1.497047 0.000000 5 O 1.409912 2.356482 2.356482 1.409912 0.000000 6 H 2.268159 1.090432 2.216460 3.379443 3.383416 7 H 3.379443 2.216460 1.090432 2.268158 3.383416 8 O 3.403593 3.505498 2.508801 1.216972 2.239944 9 O 1.216972 2.508801 3.505498 3.403593 2.239944 10 C 4.316022 3.866748 4.111563 4.681893 4.788295 11 C 4.681935 4.111619 3.866800 4.316057 4.788327 12 C 4.547354 4.276736 3.806545 3.777896 4.268381 13 C 4.009633 4.247974 3.999081 3.552114 3.590255 14 C 3.552120 3.999086 4.247993 4.009665 3.590281 15 C 3.777828 3.806460 4.276663 4.547303 4.268334 16 H 4.924148 4.276531 4.648652 5.463067 5.595676 17 H 5.463146 4.648756 4.276627 4.924213 5.595735 18 H 5.249874 4.919306 4.174642 4.018370 4.750968 19 H 3.514483 3.899602 3.488715 2.689779 2.759862 20 H 2.689852 3.488805 3.899708 3.514587 2.759947 21 H 4.018243 4.174490 4.919180 5.249782 4.750879 22 H 5.010574 5.357193 5.064715 4.468585 4.464221 23 H 4.468636 5.064737 5.357227 5.010644 4.464305 6 7 8 9 10 6 H 0.000000 7 H 2.760494 0.000000 8 O 4.566026 2.929365 0.000000 9 O 2.929365 4.566026 4.443919 0.000000 10 C 3.891943 4.375431 5.436300 4.808178 0.000000 11 C 4.375492 3.891995 4.808202 5.436337 1.448017 12 C 4.837571 3.952735 4.002078 5.342079 2.425244 13 C 4.943507 4.498624 3.783651 4.591112 2.896721 14 C 4.498617 4.943526 4.591155 3.783644 2.487465 15 C 3.952641 4.837499 5.342044 4.002016 1.342333 16 H 4.019989 4.791361 6.296198 5.357272 1.099993 17 H 4.791478 4.020093 5.357318 6.296269 2.185254 18 H 5.558035 4.127131 3.934932 6.147644 3.438826 19 H 4.779533 4.078154 2.770566 4.204429 3.677547 20 H 4.078231 4.779639 4.204528 2.770596 3.204032 21 H 4.126957 5.557911 6.147578 3.934811 2.134482 22 H 6.062094 5.523676 4.483214 5.490107 3.689265 23 H 5.523675 6.062116 5.490192 4.483263 3.215288 11 12 13 14 15 11 C 0.000000 12 C 1.342333 0.000000 13 C 2.487464 1.481880 0.000000 14 C 2.896721 2.546303 1.521746 0.000000 15 C 2.425244 2.817612 2.546303 1.481880 0.000000 16 H 2.185254 3.392433 3.995305 3.495079 2.137989 17 H 1.099993 2.137989 3.495079 3.995305 3.392433 18 H 2.134482 1.101530 2.190809 3.526939 3.919017 19 H 3.203990 2.121212 1.128125 2.167377 3.292521 20 H 3.677616 3.292580 2.167375 1.128124 2.121216 21 H 3.438826 3.919017 3.526940 2.190809 1.101530 22 H 3.215329 2.121483 1.124990 2.168969 3.296678 23 H 3.689196 3.296618 2.168971 1.124991 2.121478 16 17 18 19 20 16 H 0.000000 17 H 2.462230 0.000000 18 H 4.312344 2.497022 0.000000 19 H 4.750724 4.126514 2.512008 0.000000 20 H 4.126549 4.750807 4.196327 2.250608 0.000000 21 H 2.497022 4.312344 5.020323 4.196260 2.511975 22 H 4.760755 4.135265 2.500138 1.803986 2.887919 23 H 4.135229 4.760672 4.194682 2.887985 1.803987 21 22 23 21 H 0.000000 22 H 4.194750 0.000000 23 H 2.500169 2.259789 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0960872 0.6409496 0.5464709 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.9442865992 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.943015691136E-01 A.U. after 11 cycles Convg = 0.8560D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=5.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.27D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.02D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.12D-07 Max=9.49D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=9.61D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.93D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142497 0.000004995 -0.000087044 2 6 0.000679207 -0.000013112 -0.000273993 3 6 0.000679211 0.000013207 -0.000273997 4 6 0.000142504 -0.000004975 -0.000087044 5 8 -0.000240091 -0.000000012 0.000022938 6 1 0.000093444 0.000015045 -0.000012814 7 1 0.000093447 -0.000015030 -0.000012815 8 8 -0.000067144 -0.000031670 0.000003465 9 8 -0.000067135 0.000031674 0.000003465 10 6 -0.000404475 -0.000008210 0.000243874 11 6 -0.000404460 0.000008157 0.000243882 12 6 -0.000232805 -0.000012172 0.000113314 13 6 -0.000033392 0.000005791 -0.000021538 14 6 -0.000033430 -0.000005806 -0.000021513 15 6 -0.000232842 0.000012132 0.000113317 16 1 -0.000042301 0.000002354 0.000034545 17 1 -0.000042300 -0.000002359 0.000034548 18 1 -0.000018686 -0.000000852 0.000009594 19 1 -0.000011802 -0.000001843 -0.000017567 20 1 -0.000011801 0.000001834 -0.000017561 21 1 -0.000018691 0.000000849 0.000009593 22 1 0.000015528 -0.000001821 -0.000003328 23 1 0.000015518 0.000001825 -0.000003320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679211 RMS 0.000161899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.79647 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646136 -1.136654 -0.390416 2 6 0 1.044380 -0.674405 -1.680916 3 6 0 1.044280 0.674498 -1.680943 4 6 0 1.645968 1.136888 -0.390462 5 8 0 1.999283 0.000158 0.365089 6 1 0 0.686321 -1.380263 -2.430990 7 1 0 0.686116 1.380272 -2.431046 8 8 0 1.875484 2.222096 0.110187 9 8 0 1.875811 -2.221808 0.110278 10 6 0 -2.664964 -0.724198 -0.475863 11 6 0 -2.665109 0.723812 -0.475843 12 6 0 -2.030182 1.408656 0.488366 13 6 0 -1.283223 0.760788 1.592111 14 6 0 -1.283132 -0.760955 1.592132 15 6 0 -2.029923 -1.408942 0.488342 16 1 0 -3.213329 -1.231345 -1.283376 17 1 0 -3.213594 1.230872 -1.283329 18 1 0 -2.033926 2.510007 0.507545 19 1 0 -0.216360 1.125232 1.551145 20 1 0 -0.216222 -1.125270 1.551269 21 1 0 -2.033450 -2.510293 0.507493 22 1 0 -1.707448 1.129789 2.566523 23 1 0 -1.707400 -1.129983 2.566515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497055 0.000000 3 C 2.303901 1.348903 0.000000 4 C 2.273542 2.303901 1.497055 0.000000 5 O 1.409909 2.356483 2.356483 1.409910 0.000000 6 H 2.268156 1.090437 2.216472 3.379456 3.383415 7 H 3.379456 2.216472 1.090437 2.268156 3.383415 8 O 3.403587 3.505496 2.508806 1.216965 2.239935 9 O 1.216965 2.508806 3.505496 3.403587 2.239935 10 C 4.331628 3.900496 4.143315 4.696282 4.794486 11 C 4.696324 4.143371 3.900547 4.331663 4.794517 12 C 4.556992 4.300914 3.833694 3.789496 4.270323 13 C 4.013956 4.265000 4.017163 3.556994 3.585943 14 C 3.557001 4.017169 4.265020 4.013990 3.585970 15 C 3.789428 3.833610 4.300842 4.556942 4.270276 16 H 4.941735 4.312344 4.681617 5.478922 5.604049 17 H 5.479000 4.681720 4.312441 4.941800 5.604108 18 H 5.258072 4.940224 4.199277 4.029081 4.752516 19 H 3.514922 3.908245 3.498395 2.690398 2.753469 20 H 2.690473 3.498488 3.908353 3.515029 2.753557 21 H 4.028955 4.199126 4.940098 5.257982 4.752429 22 H 5.012662 5.372933 5.081365 4.470929 4.456706 23 H 4.470983 5.081389 5.372969 5.012734 4.456792 6 7 8 9 10 6 H 0.000000 7 H 2.760535 0.000000 8 O 4.566035 2.929356 0.000000 9 O 2.929356 4.566035 4.443903 0.000000 10 C 3.934978 4.413759 5.444242 4.817161 0.000000 11 C 4.413821 3.935031 4.817185 5.444279 1.448010 12 C 4.866220 3.987737 4.007360 5.346027 2.425232 13 C 4.964730 4.521930 3.782717 4.590338 2.896707 14 C 4.521924 4.964751 4.590382 3.782712 2.487451 15 C 3.987644 4.866149 5.345993 4.007299 1.342327 16 H 4.067735 4.831497 6.305894 5.368672 1.099990 17 H 4.831613 4.067839 5.368718 6.305964 2.185244 18 H 5.582914 4.160559 3.940086 6.150929 3.438805 19 H 4.790589 4.091131 2.766818 4.201899 3.677610 20 H 4.091210 4.790698 4.202001 2.766849 3.204132 21 H 4.160385 5.582790 6.150864 3.939966 2.134464 22 H 6.083225 5.546854 4.479299 5.486901 3.689203 23 H 5.546855 6.083249 5.486988 4.479351 3.215222 11 12 13 14 15 11 C 0.000000 12 C 1.342327 0.000000 13 C 2.487451 1.481869 0.000000 14 C 2.896707 2.546291 1.521743 0.000000 15 C 2.425232 2.817598 2.546291 1.481869 0.000000 16 H 2.185244 3.392419 3.995289 3.495064 2.137983 17 H 1.099990 2.137983 3.495064 3.995289 3.392419 18 H 2.134464 1.101523 2.190800 3.526926 3.918997 19 H 3.204090 2.121269 1.128138 2.167345 3.292507 20 H 3.677681 3.292567 2.167343 1.128137 2.121273 21 H 3.438805 3.918998 3.526927 2.190799 1.101523 22 H 3.215264 2.121477 1.124992 2.168962 3.296663 23 H 3.689133 3.296602 2.168964 1.124992 2.121472 16 17 18 19 20 16 H 0.000000 17 H 2.462216 0.000000 18 H 4.312320 2.497005 0.000000 19 H 4.750767 4.126599 2.512021 0.000000 20 H 4.126635 4.750852 4.196265 2.250502 0.000000 21 H 2.497005 4.312319 5.020300 4.196197 2.511987 22 H 4.760710 4.135222 2.500196 1.803984 2.887869 23 H 4.135185 4.760625 4.194699 2.887936 1.803984 21 22 23 21 H 0.000000 22 H 4.194769 0.000000 23 H 2.500227 2.259772 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0956965 0.6377056 0.5442098 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6410107663 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.944071653517E-01 A.U. after 11 cycles Convg = 0.8506D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.14D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=5.43D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.29D-04 Max=9.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.32D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.04D-07 Max=9.51D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=9.59D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=9.96D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128941 0.000004684 -0.000080938 2 6 0.000637303 -0.000013275 -0.000246258 3 6 0.000637285 0.000013363 -0.000246252 4 6 0.000128925 -0.000004657 -0.000080938 5 8 -0.000234367 -0.000000012 0.000013216 6 1 0.000088434 0.000015234 -0.000009050 7 1 0.000088435 -0.000015222 -0.000009048 8 8 -0.000072337 -0.000032413 0.000001866 9 8 -0.000072345 0.000032407 0.000001869 10 6 -0.000376718 -0.000008748 0.000231056 11 6 -0.000376706 0.000008699 0.000231066 12 6 -0.000213397 -0.000012911 0.000103144 13 6 -0.000023223 0.000006101 -0.000026954 14 6 -0.000023252 -0.000006113 -0.000026935 15 6 -0.000213430 0.000012876 0.000103142 16 1 -0.000039176 0.000002501 0.000033563 17 1 -0.000039173 -0.000002506 0.000033565 18 1 -0.000017042 -0.000000908 0.000008746 19 1 -0.000011471 -0.000001903 -0.000017226 20 1 -0.000011468 0.000001895 -0.000017221 21 1 -0.000017047 0.000000905 0.000008747 22 1 0.000015919 -0.000001922 -0.000004583 23 1 0.000015910 0.000001924 -0.000004576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637303 RMS 0.000151218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 14.06181 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650217 -1.136656 -0.392440 2 6 0 1.063179 -0.674402 -1.689707 3 6 0 1.063079 0.674497 -1.689734 4 6 0 1.650049 1.136890 -0.392486 5 8 0 1.994632 0.000158 0.367081 6 1 0 0.713801 -1.380281 -2.443852 7 1 0 0.713596 1.380293 -2.443908 8 8 0 1.873944 2.222088 0.110707 9 8 0 1.874271 -2.221801 0.110798 10 6 0 -2.676635 -0.724195 -0.469108 11 6 0 -2.676779 0.723808 -0.469088 12 6 0 -2.036541 1.408649 0.491596 13 6 0 -1.283714 0.760786 1.591337 14 6 0 -1.283624 -0.760954 1.591358 15 6 0 -2.036283 -1.408936 0.491572 16 1 0 -3.229270 -1.231339 -1.273702 17 1 0 -3.229535 1.230864 -1.273655 18 1 0 -2.040038 2.509995 0.510687 19 1 0 -0.217050 1.125182 1.544760 20 1 0 -0.216913 -1.125221 1.544886 21 1 0 -2.039564 -2.510283 0.510635 22 1 0 -1.702748 1.129780 2.567997 23 1 0 -1.702704 -1.129972 2.567990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497062 0.000000 3 C 2.303905 1.348899 0.000000 4 C 2.273546 2.303905 1.497062 0.000000 5 O 1.409907 2.356483 2.356483 1.409907 0.000000 6 H 2.268153 1.090442 2.216483 3.379469 3.383413 7 H 3.379469 2.216484 1.090442 2.268153 3.383413 8 O 3.403582 3.505494 2.508810 1.216958 2.239926 9 O 1.216958 2.508810 3.505494 3.403582 2.239926 10 C 4.347142 3.934279 4.175132 4.710594 4.800483 11 C 4.710636 4.175187 3.934329 4.347176 4.800513 12 C 4.566429 4.324980 3.860677 3.800841 4.271968 13 C 4.017910 4.281696 4.034887 3.561456 3.581188 14 C 3.561464 4.034893 4.281717 4.017945 3.581216 15 C 3.800775 3.860593 4.324908 4.566380 4.271922 16 H 4.959333 4.348375 4.714823 5.494798 5.612300 17 H 5.494876 4.714927 4.348471 4.959397 5.612359 18 H 5.266088 4.961056 4.223771 4.039539 4.753785 19 H 3.515016 3.916537 3.507677 2.690561 2.746661 20 H 2.690638 3.507772 3.916648 3.515125 2.746750 21 H 4.039415 4.223621 4.960931 5.265998 4.753699 22 H 5.014309 5.388272 5.097584 4.472780 4.448674 23 H 4.472836 5.097611 5.388309 5.014382 4.448763 6 7 8 9 10 6 H 0.000000 7 H 2.760574 0.000000 8 O 4.566045 2.929348 0.000000 9 O 2.929348 4.566045 4.443889 0.000000 10 C 3.978079 4.452232 5.452022 4.825957 0.000000 11 C 4.452293 3.978131 4.825981 5.452058 1.448004 12 C 4.894830 4.022591 4.012313 5.349731 2.425222 13 C 4.985678 4.544913 3.781332 4.589193 2.896694 14 C 4.544908 4.985699 4.589238 3.781327 2.487439 15 C 4.022499 4.894759 5.349698 4.012253 1.342321 16 H 4.115732 4.871981 6.315501 5.379962 1.099988 17 H 4.872098 4.115835 5.380007 6.315571 2.185235 18 H 5.607778 4.193847 3.944887 6.153992 3.438785 19 H 4.801338 4.103736 2.762602 4.199067 3.677691 20 H 4.103817 4.801450 4.199171 2.762634 3.204250 21 H 4.193675 5.607654 6.153928 3.944768 2.134446 22 H 6.103994 5.569620 4.474835 5.483247 3.689131 23 H 5.569624 6.104020 5.483335 4.474889 3.215146 11 12 13 14 15 11 C 0.000000 12 C 1.342321 0.000000 13 C 2.487438 1.481859 0.000000 14 C 2.896694 2.546279 1.521740 0.000000 15 C 2.425222 2.817585 2.546279 1.481859 0.000000 16 H 2.185235 3.392407 3.995273 3.495050 2.137978 17 H 1.099988 2.137978 3.495049 3.995273 3.392406 18 H 2.134446 1.101517 2.190790 3.526913 3.918979 19 H 3.204208 2.121333 1.128151 2.167315 3.292501 20 H 3.677763 3.292562 2.167313 1.128150 2.121337 21 H 3.438785 3.918979 3.526914 2.190790 1.101517 22 H 3.215188 2.121468 1.124994 2.168954 3.296644 23 H 3.689061 3.296583 2.168956 1.124995 2.121464 16 17 18 19 20 16 H 0.000000 17 H 2.462204 0.000000 18 H 4.312297 2.496989 0.000000 19 H 4.750830 4.126705 2.512031 0.000000 20 H 4.126741 4.750915 4.196206 2.250403 0.000000 21 H 2.496989 4.312296 5.020278 4.196138 2.511997 22 H 4.760652 4.135164 2.500257 1.803978 2.887818 23 H 4.135127 4.760567 4.194717 2.887886 1.803979 21 22 23 21 H 0.000000 22 H 4.194787 0.000000 23 H 2.500289 2.259752 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0953878 0.6345508 0.5419883 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.3488244800 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.945057369721E-01 A.U. after 11 cycles Convg = 0.8508D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.01D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=5.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.32D-04 Max=9.34D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.95D-07 Max=9.52D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=9.57D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=9.99D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116664 0.000004354 -0.000075511 2 6 0.000598171 -0.000013439 -0.000220738 3 6 0.000598191 0.000013520 -0.000220750 4 6 0.000116685 -0.000004338 -0.000075518 5 8 -0.000228203 -0.000000013 0.000003936 6 1 0.000083719 0.000015424 -0.000005546 7 1 0.000083723 -0.000015410 -0.000005549 8 8 -0.000076429 -0.000033144 -0.000000021 9 8 -0.000076416 0.000033144 -0.000000022 10 6 -0.000350484 -0.000009256 0.000218951 11 6 -0.000350472 0.000009211 0.000218957 12 6 -0.000195736 -0.000013611 0.000093964 13 6 -0.000014942 0.000006385 -0.000031179 14 6 -0.000014965 -0.000006395 -0.000031163 15 6 -0.000195762 0.000013579 0.000093959 16 1 -0.000036172 0.000002642 0.000032600 17 1 -0.000036171 -0.000002646 0.000032603 18 1 -0.000015554 -0.000000961 0.000007985 19 1 -0.000011259 -0.000001958 -0.000016767 20 1 -0.000011257 0.000001951 -0.000016764 21 1 -0.000015556 0.000000958 0.000007983 22 1 0.000016115 -0.000002010 -0.000005708 23 1 0.000016109 0.000002013 -0.000005701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598191 RMS 0.000141334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 14.32715 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.654191 -1.136658 -0.394427 2 6 0 1.082041 -0.674399 -1.698333 3 6 0 1.081942 0.674496 -1.698361 4 6 0 1.654024 1.136893 -0.394473 5 8 0 1.989803 0.000158 0.369020 6 1 0 0.741441 -1.380297 -2.456472 7 1 0 0.741236 1.380313 -2.456528 8 8 0 1.872206 2.222082 0.111228 9 8 0 1.872533 -2.221794 0.111319 10 6 0 -2.688288 -0.724193 -0.462292 11 6 0 -2.688432 0.723805 -0.462272 12 6 0 -2.042774 1.408643 0.494772 13 6 0 -1.283983 0.760785 1.590395 14 6 0 -1.283894 -0.760952 1.590417 15 6 0 -2.042517 -1.408930 0.494748 16 1 0 -3.245279 -1.231334 -1.263876 17 1 0 -3.245543 1.230857 -1.263828 18 1 0 -2.046012 2.509985 0.513765 19 1 0 -0.217555 1.125134 1.538106 20 1 0 -0.217418 -1.125175 1.538234 21 1 0 -2.045539 -2.510273 0.513712 22 1 0 -1.697717 1.129769 2.569319 23 1 0 -1.697674 -1.129960 2.569313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497067 0.000000 3 C 2.303908 1.348896 0.000000 4 C 2.273550 2.303908 1.497067 0.000000 5 O 1.409906 2.356482 2.356482 1.409906 0.000000 6 H 2.268150 1.090447 2.216495 3.379481 3.383411 7 H 3.379481 2.216495 1.090447 2.268150 3.383411 8 O 3.403579 3.505492 2.508814 1.216952 2.239918 9 O 1.216952 2.508814 3.505492 3.403579 2.239918 10 C 4.362553 3.968081 4.206998 4.724819 4.806277 11 C 4.724860 4.207053 3.968131 4.362587 4.806308 12 C 4.575673 4.348936 3.887499 3.811945 4.273327 13 C 4.021526 4.298088 4.052278 3.565535 3.576029 14 C 3.565544 4.052285 4.298110 4.021562 3.576058 15 C 3.811878 3.887416 4.348866 4.575625 4.273282 16 H 4.976918 4.384590 4.748242 5.510674 5.620409 17 H 5.510752 4.748345 4.384687 4.976983 5.620468 18 H 5.273928 4.981806 4.248130 4.049758 4.754785 19 H 3.514800 3.924514 3.516601 2.690317 2.739482 20 H 2.690396 3.516697 3.924627 3.514911 2.739573 21 H 4.049634 4.247980 4.981682 5.273839 4.754701 22 H 5.015552 5.403234 5.113400 4.474179 4.440173 23 H 4.474237 5.113429 5.403273 5.015628 4.440264 6 7 8 9 10 6 H 0.000000 7 H 2.760611 0.000000 8 O 4.566054 2.929341 0.000000 9 O 2.929341 4.566054 4.443876 0.000000 10 C 4.021227 4.490831 5.459631 4.834556 0.000000 11 C 4.490892 4.021280 4.834580 5.459667 1.447998 12 C 4.923402 4.057301 4.016947 5.353199 2.425212 13 C 5.006367 4.567594 3.779531 4.587705 2.896681 14 C 4.567590 5.006389 4.587751 3.779526 2.487427 15 C 4.057208 4.923331 5.353166 4.016887 1.342316 16 H 4.163942 4.912782 6.325002 5.391120 1.099985 17 H 4.912898 4.164046 5.391165 6.325072 2.185226 18 H 5.632627 4.227002 3.949349 6.156840 3.438766 19 H 4.811810 4.116005 2.757966 4.195965 3.677789 20 H 4.116087 4.811924 4.196070 2.757998 3.204386 21 H 4.226830 5.632504 6.156777 3.949231 2.134430 22 H 6.124418 5.591995 4.469867 5.479181 3.689048 23 H 5.592000 6.124446 5.479271 4.469923 3.215057 11 12 13 14 15 11 C 0.000000 12 C 1.342316 0.000000 13 C 2.487426 1.481848 0.000000 14 C 2.896681 2.546268 1.521737 0.000000 15 C 2.425212 2.817573 2.546268 1.481849 0.000000 16 H 2.185227 3.392394 3.995258 3.495036 2.137974 17 H 1.099985 2.137974 3.495036 3.995258 3.392394 18 H 2.134430 1.101510 2.190781 3.526901 3.918962 19 H 3.204343 2.121402 1.128164 2.167288 3.292501 20 H 3.677861 3.292563 2.167285 1.128163 2.121406 21 H 3.438766 3.918963 3.526901 2.190781 1.101510 22 H 3.215100 2.121457 1.124996 2.168945 3.296623 23 H 3.688977 3.296561 2.168948 1.124997 2.121453 16 17 18 19 20 16 H 0.000000 17 H 2.462192 0.000000 18 H 4.312275 2.496973 0.000000 19 H 4.750912 4.126830 2.512039 0.000000 20 H 4.126866 4.750997 4.196150 2.250310 0.000000 21 H 2.496973 4.312275 5.020257 4.196081 2.512004 22 H 4.760582 4.135094 2.500322 1.803968 2.887766 23 H 4.135057 4.760496 4.194736 2.887835 1.803969 21 22 23 21 H 0.000000 22 H 4.194807 0.000000 23 H 2.500354 2.259728 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0951594 0.6314805 0.5398043 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.0672125964 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.945977902003E-01 A.U. after 11 cycles Convg = 0.8641D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.01D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=5.49D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.35D-04 Max=9.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.14D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=4.89D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.87D-07 Max=9.54D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=9.55D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105681 0.000004029 -0.000070762 2 6 0.000561765 -0.000013605 -0.000197347 3 6 0.000561738 0.000013682 -0.000197338 4 6 0.000105660 -0.000004007 -0.000070759 5 8 -0.000221602 -0.000000010 -0.000004939 6 1 0.000079290 0.000015608 -0.000002302 7 1 0.000079290 -0.000015598 -0.000002298 8 8 -0.000079403 -0.000033875 -0.000002189 9 8 -0.000079422 0.000033865 -0.000002179 10 6 -0.000325730 -0.000009717 0.000207482 11 6 -0.000325723 0.000009676 0.000207492 12 6 -0.000179751 -0.000014242 0.000085743 13 6 -0.000008477 0.000006632 -0.000034240 14 6 -0.000008490 -0.000006640 -0.000034230 15 6 -0.000179771 0.000014213 0.000085735 16 1 -0.000033296 0.000002768 0.000031639 17 1 -0.000033293 -0.000002772 0.000031641 18 1 -0.000014207 -0.000001008 0.000007304 19 1 -0.000011143 -0.000002002 -0.000016195 20 1 -0.000011140 0.000001997 -0.000016194 21 1 -0.000014212 0.000001006 0.000007303 22 1 0.000016121 -0.000002089 -0.000006687 23 1 0.000016116 0.000002090 -0.000006682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561765 RMS 0.000132196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 14.59249 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658067 -1.136660 -0.396384 2 6 0 1.100969 -0.674397 -1.706796 3 6 0 1.100869 0.674496 -1.706824 4 6 0 1.657899 1.136896 -0.396431 5 8 0 1.984806 0.000158 0.370896 6 1 0 0.769241 -1.380313 -2.468849 7 1 0 0.769036 1.380333 -2.468905 8 8 0 1.870278 2.222076 0.111741 9 8 0 1.870605 -2.221788 0.111832 10 6 0 -2.699911 -0.724191 -0.455420 11 6 0 -2.700055 0.723801 -0.455399 12 6 0 -2.048890 1.408637 0.497902 13 6 0 -1.284060 0.760783 1.589307 14 6 0 -1.283972 -0.760951 1.589329 15 6 0 -2.048633 -1.408925 0.497877 16 1 0 -3.261323 -1.231330 -1.253911 17 1 0 -3.261587 1.230851 -1.253862 18 1 0 -2.051855 2.509975 0.516786 19 1 0 -0.217905 1.125091 1.531227 20 1 0 -0.217768 -1.125133 1.531355 21 1 0 -2.051383 -2.510264 0.516732 22 1 0 -1.692402 1.129755 2.570500 23 1 0 -1.692360 -1.129945 2.570495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497072 0.000000 3 C 2.303912 1.348893 0.000000 4 C 2.273556 2.303912 1.497072 0.000000 5 O 1.409905 2.356479 2.356479 1.409905 0.000000 6 H 2.268147 1.090453 2.216507 3.379493 3.383408 7 H 3.379493 2.216507 1.090453 2.268147 3.383408 8 O 3.403576 3.505491 2.508818 1.216946 2.239910 9 O 1.216946 2.508818 3.505491 3.403576 2.239910 10 C 4.377852 4.001888 4.238899 4.738949 4.811865 11 C 4.738990 4.238954 4.001938 4.377886 4.811896 12 C 4.584737 4.372794 3.914174 3.822821 4.274418 13 C 4.024845 4.314209 4.069374 3.569278 3.570513 14 C 3.569287 4.069382 4.314231 4.024881 3.570542 15 C 3.822756 3.914091 4.372724 4.584689 4.274373 16 H 4.994469 4.420958 4.781843 5.526528 5.628359 17 H 5.526606 4.781946 4.421054 4.994533 5.628417 18 H 5.281605 5.002483 4.272363 4.059752 4.755533 19 H 3.514324 3.932223 3.525219 2.689729 2.731991 20 H 2.689808 3.525316 3.932336 3.514436 2.732082 21 H 4.059629 4.272213 5.002358 5.281516 4.755450 22 H 5.016441 5.417854 5.128852 4.475181 4.431264 23 H 4.475241 5.128882 5.417895 5.016518 4.431356 6 7 8 9 10 6 H 0.000000 7 H 2.760647 0.000000 8 O 4.566063 2.929334 0.000000 9 O 2.929334 4.566063 4.443863 0.000000 10 C 4.064407 4.529540 5.467064 4.842953 0.000000 11 C 4.529601 4.064459 4.842976 5.467100 1.447993 12 C 4.951941 4.091876 4.021279 5.356443 2.425202 13 C 5.026825 4.590003 3.777358 4.585911 2.896669 14 C 4.590000 5.026847 4.585957 3.777353 2.487415 15 C 4.091784 4.951870 5.356411 4.021220 1.342311 16 H 4.212329 4.953866 6.334378 5.402125 1.099982 17 H 4.953982 4.212433 5.402170 6.334448 2.185218 18 H 5.657467 4.260031 3.953489 6.159485 3.438748 19 H 4.822045 4.127984 2.752966 4.192631 3.677903 20 H 4.128066 4.822159 4.192737 2.752998 3.204538 21 H 4.259859 5.657343 6.159422 3.953373 2.134414 22 H 6.144523 5.614006 4.464454 5.474752 3.688954 23 H 5.614013 6.144551 5.474843 4.464512 3.214958 11 12 13 14 15 11 C 0.000000 12 C 1.342311 0.000000 13 C 2.487415 1.481838 0.000000 14 C 2.896669 2.546257 1.521734 0.000000 15 C 2.425202 2.817562 2.546257 1.481838 0.000000 16 H 2.185218 3.392383 3.995243 3.495023 2.137971 17 H 1.099982 2.137971 3.495023 3.995243 3.392383 18 H 2.134414 1.101504 2.190772 3.526889 3.918946 19 H 3.204495 2.121477 1.128176 2.167263 3.292509 20 H 3.677975 3.292571 2.167260 1.128176 2.121481 21 H 3.438748 3.918947 3.526889 2.190772 1.101504 22 H 3.215001 2.121443 1.124999 2.168935 3.296598 23 H 3.688883 3.296536 2.168938 1.125000 2.121439 16 17 18 19 20 16 H 0.000000 17 H 2.462180 0.000000 18 H 4.312254 2.496959 0.000000 19 H 4.751011 4.126973 2.512044 0.000000 20 H 4.127010 4.751097 4.196097 2.250224 0.000000 21 H 2.496959 4.312254 5.020239 4.196028 2.512009 22 H 4.760499 4.135010 2.500391 1.803955 2.887713 23 H 4.134973 4.760413 4.194755 2.887782 1.803956 21 22 23 21 H 0.000000 22 H 4.194826 0.000000 23 H 2.500424 2.259700 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0950094 0.6284886 0.5376545 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.7954664133 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.946837958604E-01 A.U. after 11 cycles Convg = 0.9009D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=5.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=9.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.24D-06 Max=4.85D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.78D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=9.52D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095864 0.000003708 -0.000066595 2 6 0.000527853 -0.000013774 -0.000175907 3 6 0.000527873 0.000013843 -0.000175920 4 6 0.000095887 -0.000003698 -0.000066608 5 8 -0.000214584 -0.000000014 -0.000013463 6 1 0.000075122 0.000015788 0.000000710 7 1 0.000075126 -0.000015775 0.000000707 8 8 -0.000081375 -0.000034567 -0.000004642 9 8 -0.000081365 0.000034567 -0.000004643 10 6 -0.000302412 -0.000010114 0.000196579 11 6 -0.000302407 0.000010077 0.000196589 12 6 -0.000165350 -0.000014781 0.000078437 13 6 -0.000003711 0.000006831 -0.000036174 14 6 -0.000003718 -0.000006840 -0.000036173 15 6 -0.000165367 0.000014756 0.000078428 16 1 -0.000030553 0.000002875 0.000030662 17 1 -0.000030552 -0.000002879 0.000030664 18 1 -0.000013005 -0.000001050 0.000006699 19 1 -0.000011096 -0.000002033 -0.000015517 20 1 -0.000011094 0.000002029 -0.000015517 21 1 -0.000013006 0.000001048 0.000006697 22 1 0.000015936 -0.000002153 -0.000007509 23 1 0.000015935 0.000002154 -0.000007505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527873 RMS 0.000123749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 14.85783 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661853 -1.136663 -0.398321 2 6 0 1.119964 -0.674394 -1.715098 3 6 0 1.119865 0.674496 -1.715126 4 6 0 1.661685 1.136899 -0.398367 5 8 0 1.979654 0.000157 0.372699 6 1 0 0.797200 -1.380329 -2.480981 7 1 0 0.796996 1.380352 -2.481038 8 8 0 1.868173 2.222070 0.112233 9 8 0 1.868500 -2.221782 0.112325 10 6 0 -2.711487 -0.724190 -0.448497 11 6 0 -2.711631 0.723798 -0.448476 12 6 0 -2.054898 1.408631 0.500994 13 6 0 -1.283983 0.760781 1.588098 14 6 0 -1.283894 -0.760949 1.588120 15 6 0 -2.054642 -1.408920 0.500969 16 1 0 -3.277368 -1.231325 -1.243824 17 1 0 -3.277631 1.230844 -1.243775 18 1 0 -2.057579 2.509965 0.519760 19 1 0 -0.218136 1.125052 1.524171 20 1 0 -0.217999 -1.125095 1.524299 21 1 0 -2.057108 -2.510255 0.519705 22 1 0 -1.686862 1.129739 2.571555 23 1 0 -1.686821 -1.129929 2.571550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497076 0.000000 3 C 2.303915 1.348891 0.000000 4 C 2.273562 2.303915 1.497076 0.000000 5 O 1.409904 2.356476 2.356477 1.409904 0.000000 6 H 2.268143 1.090458 2.216518 3.379505 3.383405 7 H 3.379505 2.216518 1.090458 2.268143 3.383405 8 O 3.403574 3.505490 2.508822 1.216941 2.239903 9 O 1.216941 2.508822 3.505490 3.403574 2.239903 10 C 4.393035 4.035688 4.270823 4.752978 4.817244 11 C 4.753019 4.270877 4.035739 4.393069 4.817274 12 C 4.593640 4.396568 3.940718 3.833495 4.275262 13 C 4.027915 4.330103 4.086222 3.572740 3.564697 14 C 3.572748 4.086230 4.330126 4.027952 3.564726 15 C 3.833429 3.940635 4.396498 4.593592 4.275218 16 H 5.011960 4.457444 4.815593 5.542340 5.636131 17 H 5.542417 4.815696 4.457540 5.012024 5.636189 18 H 5.289135 5.023099 4.296488 4.069545 4.756050 19 H 3.513643 3.939719 3.533594 2.688870 2.724253 20 H 2.688948 3.533690 3.939832 3.513755 2.724344 21 H 4.069422 4.296338 5.022974 5.289047 4.755968 22 H 5.017034 5.432179 5.143986 4.475853 4.422020 23 H 4.475912 5.144016 5.432220 5.017112 4.422112 6 7 8 9 10 6 H 0.000000 7 H 2.760681 0.000000 8 O 4.566072 2.929328 0.000000 9 O 2.929328 4.566072 4.443852 0.000000 10 C 4.107603 4.568345 5.474317 4.851142 0.000000 11 C 4.568405 4.107655 4.851166 5.474352 1.447988 12 C 4.980456 4.126332 4.025333 5.359479 2.425194 13 C 5.047086 4.612180 3.774867 4.583856 2.896657 14 C 4.612176 5.047110 4.583903 3.774863 2.487404 15 C 4.126239 4.980386 5.359447 4.025274 1.342306 16 H 4.260853 4.995197 6.343612 5.412957 1.099979 17 H 4.995313 4.260957 5.413001 6.343682 2.185210 18 H 5.682306 4.292949 3.957334 6.161942 3.438732 19 H 4.832089 4.139730 2.747672 4.189112 3.678031 20 H 4.139812 4.832204 4.189218 2.747703 3.204704 21 H 4.292776 5.682182 6.161880 3.957218 2.134399 22 H 6.164343 5.635694 4.458668 5.470019 3.688851 23 H 5.635701 6.164373 5.470111 4.458725 3.214848 11 12 13 14 15 11 C 0.000000 12 C 1.342306 0.000000 13 C 2.487404 1.481828 0.000000 14 C 2.896658 2.546246 1.521730 0.000000 15 C 2.425194 2.817551 2.546246 1.481828 0.000000 16 H 2.185210 3.392373 3.995229 3.495011 2.137967 17 H 1.099979 2.137967 3.495010 3.995229 3.392372 18 H 2.134399 1.101498 2.190763 3.526877 3.918931 19 H 3.204661 2.121557 1.128188 2.167240 3.292523 20 H 3.678103 3.292585 2.167238 1.128188 2.121560 21 H 3.438732 3.918932 3.526878 2.190763 1.101498 22 H 3.214891 2.121427 1.125002 2.168924 3.296571 23 H 3.688779 3.296508 2.168926 1.125003 2.121422 16 17 18 19 20 16 H 0.000000 17 H 2.462169 0.000000 18 H 4.312235 2.496945 0.000000 19 H 4.751127 4.127133 2.512046 0.000000 20 H 4.127170 4.751214 4.196048 2.250147 0.000000 21 H 2.496945 4.312234 5.020221 4.195978 2.512011 22 H 4.760405 4.134914 2.500463 1.803938 2.887660 23 H 4.134876 4.760318 4.194775 2.887729 1.803939 21 22 23 21 H 0.000000 22 H 4.194846 0.000000 23 H 2.500496 2.259668 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949349 0.6255674 0.5355347 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.5326916832 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.947641878465E-01 A.U. after 12 cycles Convg = 0.2863D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.22D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=5.55D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.40D-04 Max=9.50D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.23D-06 Max=4.80D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.71D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 10 RMS=1.07D-07 Max=9.50D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087189 0.000003386 -0.000063035 2 6 0.000496354 -0.000013938 -0.000156318 3 6 0.000496341 0.000014003 -0.000156318 4 6 0.000087181 -0.000003366 -0.000063032 5 8 -0.000207154 -0.000000013 -0.000021650 6 1 0.000071205 0.000015958 0.000003490 7 1 0.000071208 -0.000015951 0.000003492 8 8 -0.000082322 -0.000035260 -0.000007344 9 8 -0.000082338 0.000035250 -0.000007326 10 6 -0.000280497 -0.000010423 0.000186173 11 6 -0.000280496 0.000010389 0.000186184 12 6 -0.000152420 -0.000015204 0.000071992 13 6 -0.000000516 0.000006983 -0.000037045 14 6 -0.000000515 -0.000006991 -0.000037046 15 6 -0.000152436 0.000015182 0.000071979 16 1 -0.000027951 0.000002961 0.000029650 17 1 -0.000027948 -0.000002963 0.000029652 18 1 -0.000011922 -0.000001083 0.000006162 19 1 -0.000011091 -0.000002052 -0.000014746 20 1 -0.000011091 0.000002048 -0.000014745 21 1 -0.000011925 0.000001081 0.000006161 22 1 0.000015574 -0.000002198 -0.000008165 23 1 0.000015571 0.000002200 -0.000008164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496354 RMS 0.000115934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 15.12317 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665560 -1.136667 -0.400246 2 6 0 1.139034 -0.674392 -1.723243 3 6 0 1.138935 0.674497 -1.723270 4 6 0 1.665393 1.136903 -0.400293 5 8 0 1.974361 0.000157 0.374417 6 1 0 0.825323 -1.380343 -2.492870 7 1 0 0.825118 1.380370 -2.492927 8 8 0 1.865903 2.222064 0.112692 9 8 0 1.866230 -2.221777 0.112784 10 6 0 -2.723003 -0.724188 -0.441527 11 6 0 -2.723146 0.723795 -0.441506 12 6 0 -2.060811 1.408625 0.504060 13 6 0 -1.283790 0.760779 1.586796 14 6 0 -1.283702 -0.760948 1.586818 15 6 0 -2.060555 -1.408915 0.504034 16 1 0 -3.293378 -1.231320 -1.233636 17 1 0 -3.293641 1.230838 -1.233586 18 1 0 -2.063198 2.509957 0.522698 19 1 0 -0.218289 1.125017 1.516992 20 1 0 -0.218151 -1.125060 1.517121 21 1 0 -2.062728 -2.510248 0.522642 22 1 0 -1.681161 1.129722 2.572501 23 1 0 -1.681121 -1.129911 2.572496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497080 0.000000 3 C 2.303919 1.348889 0.000000 4 C 2.273570 2.303919 1.497080 0.000000 5 O 1.409904 2.356473 2.356473 1.409904 0.000000 6 H 2.268139 1.090463 2.216530 3.379516 3.383402 7 H 3.379516 2.216530 1.090463 2.268139 3.383402 8 O 3.403574 3.505489 2.508825 1.216935 2.239896 9 O 1.216935 2.508825 3.505489 3.403574 2.239896 10 C 4.408098 4.069473 4.302760 4.766904 4.822414 11 C 4.766945 4.302815 4.069523 4.408132 4.822443 12 C 4.602404 4.420277 3.967155 3.843993 4.275887 13 C 4.030794 4.345820 4.102875 3.575985 3.558646 14 C 3.575994 4.102882 4.345843 4.030832 3.558676 15 C 3.843927 3.967072 4.420207 4.602357 4.275844 16 H 5.029371 4.494014 4.849462 5.558089 5.643709 17 H 5.558166 4.849565 4.494111 5.029435 5.643766 18 H 5.296539 5.043671 4.320526 4.079164 4.756361 19 H 3.512820 3.947065 3.541797 2.687821 2.716340 20 H 2.687898 3.541894 3.947179 3.512932 2.716431 21 H 4.079041 4.320376 5.043547 5.296452 4.756279 22 H 5.017398 5.446260 5.158859 4.476268 4.412521 23 H 4.476328 5.158890 5.446303 5.017477 4.412613 6 7 8 9 10 6 H 0.000000 7 H 2.760713 0.000000 8 O 4.566081 2.929323 0.000000 9 O 2.929323 4.566082 4.443841 0.000000 10 C 4.150803 4.607230 5.481389 4.859125 0.000000 11 C 4.607291 4.150856 4.859148 5.481424 1.447983 12 C 5.008963 4.160687 4.029136 5.362329 2.425186 13 C 5.067193 4.634170 3.772122 4.581592 2.896646 14 C 4.634166 5.067216 4.581639 3.772117 2.487393 15 C 4.160594 5.008892 5.362298 4.029078 1.342302 16 H 4.309475 5.036740 6.352688 5.423597 1.099976 17 H 5.036857 4.309580 5.423642 6.352758 2.185203 18 H 5.707157 4.325775 3.960913 6.164230 3.438716 19 H 4.841999 4.151308 2.742158 4.185457 3.678173 20 H 4.151390 4.842115 4.185564 2.742188 3.204884 21 H 4.325602 5.707032 6.164169 3.960797 2.134384 22 H 6.183921 5.657104 4.452588 5.465047 3.688737 23 H 5.657112 6.183952 5.465140 4.452646 3.214727 11 12 13 14 15 11 C 0.000000 12 C 1.342302 0.000000 13 C 2.487393 1.481818 0.000000 14 C 2.896646 2.546235 1.521727 0.000000 15 C 2.425186 2.817541 2.546235 1.481818 0.000000 16 H 2.185203 3.392362 3.995215 3.494998 2.137964 17 H 1.099976 2.137964 3.494998 3.995215 3.392362 18 H 2.134384 1.101492 2.190754 3.526866 3.918917 19 H 3.204841 2.121640 1.128200 2.167220 3.292544 20 H 3.678245 3.292605 2.167218 1.128199 2.121643 21 H 3.438716 3.918917 3.526866 2.190754 1.101492 22 H 3.214770 2.121407 1.125005 2.168911 3.296539 23 H 3.688666 3.296477 2.168914 1.125006 2.121403 16 17 18 19 20 16 H 0.000000 17 H 2.462158 0.000000 18 H 4.312216 2.496932 0.000000 19 H 4.751259 4.127308 2.512045 0.000000 20 H 4.127345 4.751345 4.196001 2.250077 0.000000 21 H 2.496932 4.312216 5.020204 4.195931 2.512010 22 H 4.760299 4.134805 2.500538 1.803917 2.887606 23 H 4.134768 4.760212 4.194794 2.887675 1.803918 21 22 23 21 H 0.000000 22 H 4.194865 0.000000 23 H 2.500571 2.259633 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949325 0.6227081 0.5334400 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.2778370113 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.948393636293E-01 A.U. after 11 cycles Convg = 0.9780D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.24D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=5.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.43D-04 Max=9.55D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=4.74D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.68D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079579 0.000003069 -0.000059988 2 6 0.000467035 -0.000014097 -0.000138411 3 6 0.000467037 0.000014159 -0.000138415 4 6 0.000079550 -0.000003059 -0.000060000 5 8 -0.000199417 -0.000000011 -0.000029489 6 1 0.000067506 0.000016124 0.000006064 7 1 0.000067510 -0.000016114 0.000006065 8 8 -0.000082377 -0.000035914 -0.000010248 9 8 -0.000082400 0.000035904 -0.000010241 10 6 -0.000259892 -0.000010643 0.000176173 11 6 -0.000259887 0.000010614 0.000176181 12 6 -0.000140887 -0.000015494 0.000066365 13 6 0.000001292 0.000007067 -0.000036949 14 6 0.000001299 -0.000007073 -0.000036951 15 6 -0.000140897 0.000015473 0.000066351 16 1 -0.000025494 0.000003018 0.000028593 17 1 -0.000025491 -0.000003022 0.000028593 18 1 -0.000010980 -0.000001106 0.000005702 19 1 -0.000011104 -0.000002051 -0.000013896 20 1 -0.000011101 0.000002050 -0.000013899 21 1 -0.000010981 0.000001105 0.000005699 22 1 0.000015048 -0.000002227 -0.000008650 23 1 0.000015050 0.000002227 -0.000008648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467037 RMS 0.000108699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 15.38852 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669202 -1.136670 -0.402170 2 6 0 1.158185 -0.674390 -1.731235 3 6 0 1.158085 0.674497 -1.731263 4 6 0 1.669034 1.136908 -0.402217 5 8 0 1.968945 0.000157 0.376037 6 1 0 0.853611 -1.380357 -2.504517 7 1 0 0.853407 1.380387 -2.504574 8 8 0 1.863487 2.222058 0.113102 9 8 0 1.863814 -2.221771 0.113195 10 6 0 -2.734445 -0.724187 -0.434519 11 6 0 -2.734588 0.723792 -0.434498 12 6 0 -2.066644 1.408620 0.507111 13 6 0 -1.283527 0.760778 1.585434 14 6 0 -1.283438 -0.760946 1.585455 15 6 0 -2.066389 -1.408911 0.507085 16 1 0 -3.309317 -1.231316 -1.223368 17 1 0 -3.309579 1.230832 -1.223317 18 1 0 -2.068731 2.509948 0.525613 19 1 0 -0.218406 1.124986 1.509750 20 1 0 -0.218267 -1.125029 1.509877 21 1 0 -2.068261 -2.510240 0.525557 22 1 0 -1.675369 1.129702 2.573360 23 1 0 -1.675327 -1.129891 2.573356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497082 0.000000 3 C 2.303922 1.348888 0.000000 4 C 2.273578 2.303922 1.497082 0.000000 5 O 1.409903 2.356468 2.356468 1.409904 0.000000 6 H 2.268135 1.090468 2.216541 3.379527 3.383398 7 H 3.379527 2.216541 1.090468 2.268135 3.383398 8 O 3.403573 3.505488 2.508829 1.216930 2.239889 9 O 1.216930 2.508829 3.505488 3.403573 2.239889 10 C 4.423041 4.103233 4.334703 4.780726 4.827375 11 C 4.780766 4.334758 4.103284 4.423075 4.827404 12 C 4.611056 4.443946 3.993512 3.854348 4.276322 13 C 4.033545 4.361417 4.119392 3.579085 3.552430 14 C 3.579093 4.119400 4.361440 4.033582 3.552459 15 C 3.854283 3.993429 4.443875 4.611009 4.276279 16 H 5.046679 4.530637 4.883417 5.573755 5.651076 17 H 5.573832 4.883520 4.530733 5.046743 5.651133 18 H 5.303843 5.064224 4.344504 4.088642 4.756496 19 H 3.511921 3.954332 3.549906 2.686669 2.708329 20 H 2.686745 3.550001 3.954444 3.512032 2.708419 21 H 4.088520 4.344354 5.064099 5.303756 4.756415 22 H 5.017607 5.460158 5.173535 4.476510 4.402854 23 H 4.476569 5.173566 5.460201 5.017685 4.402946 6 7 8 9 10 6 H 0.000000 7 H 2.760744 0.000000 8 O 4.566090 2.929318 0.000000 9 O 2.929318 4.566090 4.443830 0.000000 10 C 4.193996 4.646185 5.488281 4.866902 0.000000 11 C 4.646246 4.194048 4.866925 5.488315 1.447979 12 C 5.037479 4.194967 4.032723 5.365017 2.425178 13 C 5.087192 4.656025 3.769191 4.579174 2.896635 14 C 4.656021 5.087215 4.579222 3.769185 2.487382 15 C 4.194874 5.037408 5.364987 4.032665 1.342298 16 H 4.358156 5.078460 6.361592 5.434030 1.099973 17 H 5.078576 4.358261 5.434074 6.361660 2.185195 18 H 5.732038 4.358536 3.964263 6.166374 3.438700 19 H 4.851836 4.162789 2.736507 4.181721 3.678325 20 H 4.162869 4.851950 4.181827 2.736535 3.205074 21 H 4.358362 5.731912 6.166313 3.964148 2.134369 22 H 6.203304 5.678289 4.446303 5.459909 3.688616 23 H 5.678297 6.203336 5.460002 4.446359 3.214598 11 12 13 14 15 11 C 0.000000 12 C 1.342298 0.000000 13 C 2.487382 1.481807 0.000000 14 C 2.896635 2.546224 1.521724 0.000000 15 C 2.425178 2.817531 2.546224 1.481807 0.000000 16 H 2.185195 3.392353 3.995201 3.494985 2.137961 17 H 1.099973 2.137961 3.494985 3.995201 3.392352 18 H 2.134369 1.101486 2.190745 3.526854 3.918904 19 H 3.205032 2.121725 1.128211 2.167202 3.292569 20 H 3.678397 3.292631 2.167200 1.128210 2.121729 21 H 3.438700 3.918904 3.526855 2.190745 1.101486 22 H 3.214641 2.121386 1.125009 2.168898 3.296505 23 H 3.688544 3.296443 2.168900 1.125009 2.121381 16 17 18 19 20 16 H 0.000000 17 H 2.462148 0.000000 18 H 4.312198 2.496919 0.000000 19 H 4.751403 4.127495 2.512040 0.000000 20 H 4.127531 4.751488 4.195957 2.250016 0.000000 21 H 2.496919 4.312197 5.020188 4.195888 2.512006 22 H 4.760183 4.134686 2.500616 1.803893 2.887552 23 H 4.134649 4.760097 4.194812 2.887620 1.803895 21 22 23 21 H 0.000000 22 H 4.194883 0.000000 23 H 2.500648 2.259594 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949984 0.6199013 0.5313648 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0297386233 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.949096865810E-01 A.U. after 11 cycles Convg = 0.8338D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.25D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=5.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.45D-04 Max=9.60D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.20D-06 Max=4.69D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.63D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.42D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072828 0.000002759 -0.000057389 2 6 0.000439744 -0.000014248 -0.000122045 3 6 0.000439748 0.000014304 -0.000122052 4 6 0.000072841 -0.000002755 -0.000057389 5 8 -0.000191367 -0.000000011 -0.000037036 6 1 0.000064027 0.000016277 0.000008441 7 1 0.000064029 -0.000016268 0.000008440 8 8 -0.000081604 -0.000036541 -0.000013330 9 8 -0.000081609 0.000036537 -0.000013318 10 6 -0.000240619 -0.000010752 0.000166553 11 6 -0.000240622 0.000010723 0.000166563 12 6 -0.000130555 -0.000015631 0.000061461 13 6 0.000001903 0.000007093 -0.000035984 14 6 0.000001913 -0.000007099 -0.000035990 15 6 -0.000130565 0.000015615 0.000061450 16 1 -0.000023190 0.000003048 0.000027477 17 1 -0.000023192 -0.000003050 0.000027480 18 1 -0.000010124 -0.000001118 0.000005289 19 1 -0.000011110 -0.000002038 -0.000012986 20 1 -0.000011113 0.000002036 -0.000012987 21 1 -0.000010125 0.000001117 0.000005287 22 1 0.000014380 -0.000002233 -0.000008967 23 1 0.000014381 0.000002236 -0.000008969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439748 RMS 0.000101992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 15.65386 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.672791 -1.136674 -0.404104 2 6 0 1.177424 -0.674389 -1.739081 3 6 0 1.177325 0.674498 -1.739109 4 6 0 1.672624 1.136912 -0.404151 5 8 0 1.963420 0.000157 0.377547 6 1 0 0.882070 -1.380370 -2.515925 7 1 0 0.881866 1.380404 -2.515982 8 8 0 1.860941 2.222053 0.113451 9 8 0 1.861268 -2.221766 0.113544 10 6 0 -2.745800 -0.724185 -0.427479 11 6 0 -2.745943 0.723789 -0.427457 12 6 0 -2.072413 1.408615 0.510160 13 6 0 -1.283236 0.760776 1.584043 14 6 0 -1.283147 -0.760945 1.584065 15 6 0 -2.072157 -1.408906 0.510133 16 1 0 -3.325149 -1.231312 -1.213043 17 1 0 -3.325411 1.230826 -1.212992 18 1 0 -2.074193 2.509941 0.528519 19 1 0 -0.218528 1.124959 1.502500 20 1 0 -0.218389 -1.125002 1.502627 21 1 0 -2.073724 -2.510233 0.528460 22 1 0 -1.669552 1.129681 2.574155 23 1 0 -1.669511 -1.129870 2.574151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497084 0.000000 3 C 2.303925 1.348887 0.000000 4 C 2.273587 2.303925 1.497084 0.000000 5 O 1.409903 2.356462 2.356462 1.409903 0.000000 6 H 2.268130 1.090472 2.216552 3.379537 3.383393 7 H 3.379537 2.216552 1.090472 2.268130 3.383393 8 O 3.403574 3.505488 2.508832 1.216925 2.239882 9 O 1.216925 2.508832 3.505488 3.403574 2.239882 10 C 4.437865 4.136964 4.366646 4.794444 4.832131 11 C 4.794485 4.366700 4.137015 4.437899 4.832161 12 C 4.619625 4.467598 4.019818 3.864594 4.276598 13 C 4.036228 4.376951 4.135836 3.582108 3.546117 14 C 3.582116 4.135843 4.376974 4.036266 3.546147 15 C 3.864528 4.019734 4.467527 4.619577 4.276555 16 H 5.063867 4.567280 4.917431 5.589322 5.658220 17 H 5.589399 4.917534 4.567377 5.063931 5.658277 18 H 5.311071 5.084779 4.368450 4.098014 4.756483 19 H 3.511013 3.961589 3.557998 2.685502 2.700296 20 H 2.685577 3.558092 3.961701 3.511124 2.700385 21 H 4.097891 4.368298 5.084653 5.310984 4.756402 22 H 5.017734 5.473933 5.188077 4.476662 4.393108 23 H 4.476721 5.188109 5.473977 5.017813 4.393201 6 7 8 9 10 6 H 0.000000 7 H 2.760774 0.000000 8 O 4.566099 2.929314 0.000000 9 O 2.929314 4.566099 4.443819 0.000000 10 C 4.237172 4.685200 5.494997 4.874477 0.000000 11 C 4.685261 4.237226 4.874501 5.495032 1.447975 12 C 5.066024 4.229196 4.036129 5.367571 2.425171 13 C 5.107132 4.677800 3.766141 4.576661 2.896624 14 C 4.677795 5.107156 4.576709 3.766135 2.487371 15 C 4.229102 5.065953 5.367540 4.036070 1.342295 16 H 4.406860 5.120321 6.370310 5.444240 1.099970 17 H 5.120438 4.406965 5.444285 6.370379 2.185188 18 H 5.756965 4.391256 3.967423 6.168396 3.438685 19 H 4.861659 4.174245 2.730800 4.177956 3.678486 20 H 4.174325 4.861774 4.178062 2.730827 3.205273 21 H 4.391080 5.756839 6.168335 3.967307 2.134355 22 H 6.222543 5.699306 4.439901 5.454676 3.688487 23 H 5.699315 6.222576 5.454771 4.439957 3.214462 11 12 13 14 15 11 C 0.000000 12 C 1.342295 0.000000 13 C 2.487371 1.481797 0.000000 14 C 2.896624 2.546213 1.521720 0.000000 15 C 2.425171 2.817521 2.546213 1.481797 0.000000 16 H 2.185188 3.392343 3.995187 3.494973 2.137958 17 H 1.099970 2.137958 3.494973 3.995187 3.392343 18 H 2.134355 1.101480 2.190736 3.526843 3.918891 19 H 3.205230 2.121813 1.128220 2.167187 3.292599 20 H 3.678558 3.292661 2.167184 1.128219 2.121816 21 H 3.438685 3.918891 3.526844 2.190736 1.101480 22 H 3.214504 2.121361 1.125012 2.168883 3.296468 23 H 3.688416 3.296406 2.168885 1.125013 2.121357 16 17 18 19 20 16 H 0.000000 17 H 2.462138 0.000000 18 H 4.312180 2.496906 0.000000 19 H 4.751556 4.127690 2.512032 0.000000 20 H 4.127727 4.751642 4.195916 2.249961 0.000000 21 H 2.496906 4.312180 5.020174 4.195846 2.511998 22 H 4.760059 4.134559 2.500695 1.803867 2.887498 23 H 4.134522 4.759973 4.194830 2.887566 1.803868 21 22 23 21 H 0.000000 22 H 4.194901 0.000000 23 H 2.500728 2.259551 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0951288 0.6171370 0.5293033 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.7871884446 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.949754894513E-01 A.U. after 11 cycles Convg = 0.8471D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.26D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.63D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.48D-04 Max=9.65D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.18D-06 Max=4.63D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.59D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.38D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066971 0.000002488 -0.000055186 2 6 0.000414295 -0.000014394 -0.000107085 3 6 0.000414283 0.000014445 -0.000107086 4 6 0.000066962 -0.000002478 -0.000055194 5 8 -0.000183142 -0.000000011 -0.000044218 6 1 0.000060736 0.000016423 0.000010636 7 1 0.000060736 -0.000016415 0.000010639 8 8 -0.000080116 -0.000037126 -0.000016504 9 8 -0.000080134 0.000037116 -0.000016495 10 6 -0.000222589 -0.000010765 0.000157272 11 6 -0.000222588 0.000010740 0.000157278 12 6 -0.000121340 -0.000015625 0.000057212 13 6 0.000001556 0.000007055 -0.000034316 14 6 0.000001571 -0.000007058 -0.000034324 15 6 -0.000121346 0.000015610 0.000057196 16 1 -0.000021056 0.000003047 0.000026315 17 1 -0.000021050 -0.000003050 0.000026315 18 1 -0.000009378 -0.000001120 0.000004935 19 1 -0.000011094 -0.000002007 -0.000012035 20 1 -0.000011090 0.000002008 -0.000012041 21 1 -0.000009382 0.000001118 0.000004935 22 1 0.000013595 -0.000002222 -0.000009126 23 1 0.000013600 0.000002220 -0.000009124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414295 RMS 0.000095767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 15.91920 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676342 -1.136679 -0.406058 2 6 0 1.196759 -0.674387 -1.746785 3 6 0 1.196659 0.674499 -1.746813 4 6 0 1.676174 1.136917 -0.406105 5 8 0 1.957803 0.000156 0.378935 6 1 0 0.910703 -1.380383 -2.527095 7 1 0 0.910499 1.380419 -2.527153 8 8 0 1.858284 2.222048 0.113723 9 8 0 1.858610 -2.221761 0.113817 10 6 0 -2.757059 -0.724184 -0.420415 11 6 0 -2.757202 0.723787 -0.420393 12 6 0 -2.078134 1.408610 0.513218 13 6 0 -1.282960 0.760774 1.582656 14 6 0 -1.282869 -0.760943 1.582677 15 6 0 -2.077878 -1.408902 0.513191 16 1 0 -3.340845 -1.231308 -1.202685 17 1 0 -3.341106 1.230820 -1.202633 18 1 0 -2.079605 2.509933 0.531426 19 1 0 -0.218697 1.124936 1.495301 20 1 0 -0.218556 -1.124978 1.495424 21 1 0 -2.079136 -2.510226 0.531367 22 1 0 -1.663779 1.129658 2.574907 23 1 0 -1.663734 -1.129848 2.574903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497085 0.000000 3 C 2.303928 1.348886 0.000000 4 C 2.273596 2.303928 1.497085 0.000000 5 O 1.409903 2.356456 2.356456 1.409903 0.000000 6 H 2.268126 1.090477 2.216562 3.379548 3.383388 7 H 3.379548 2.216562 1.090477 2.268126 3.383388 8 O 3.403574 3.505488 2.508835 1.216920 2.239876 9 O 1.216920 2.508835 3.505488 3.403574 2.239876 10 C 4.452573 4.170661 4.398583 4.808062 4.836689 11 C 4.808102 4.398637 4.170712 4.452607 4.836718 12 C 4.628137 4.491260 4.046100 3.874765 4.276747 13 C 4.038908 4.392479 4.152267 3.585126 3.539778 14 C 3.585132 4.152272 4.392501 4.038944 3.539806 15 C 3.874699 4.046017 4.491188 4.628090 4.276704 16 H 5.080919 4.603917 4.951476 5.604776 5.665130 17 H 5.604852 4.951579 4.604013 5.080982 5.665186 18 H 5.318251 5.105360 4.392391 4.107313 4.756354 19 H 3.510162 3.968904 3.566151 2.684404 2.692315 20 H 2.684475 3.566240 3.969012 3.510269 2.692400 21 H 4.107191 4.392240 5.105234 5.318164 4.756274 22 H 5.017852 5.487648 5.202552 4.476805 4.383370 23 H 4.476861 5.202582 5.487691 5.017930 4.383460 6 7 8 9 10 6 H 0.000000 7 H 2.760802 0.000000 8 O 4.566107 2.929311 0.000000 9 O 2.929311 4.566107 4.443808 0.000000 10 C 4.280325 4.724265 5.501543 4.881859 0.000000 11 C 4.724325 4.280377 4.881882 5.501577 1.447971 12 C 5.094618 4.263399 4.039389 5.370016 2.425164 13 C 5.127062 4.699548 3.763043 4.574108 2.896613 14 C 4.699542 5.127085 4.574156 3.763035 2.487361 15 C 4.263305 5.094546 5.369986 4.039329 1.342291 16 H 4.455553 5.162292 6.378835 5.454219 1.099967 17 H 5.162408 4.455657 5.454263 6.378903 2.185181 18 H 5.781959 4.423961 3.970431 6.170321 3.438671 19 H 4.871533 4.185748 2.725117 4.174217 3.678654 20 H 4.185824 4.871643 4.174319 2.725141 3.205476 21 H 4.423786 5.781832 6.170261 3.970316 2.134342 22 H 6.241690 5.720210 4.433471 5.449422 3.688353 23 H 5.720217 6.241722 5.449516 4.433524 3.214320 11 12 13 14 15 11 C 0.000000 12 C 1.342291 0.000000 13 C 2.487360 1.481786 0.000000 14 C 2.896613 2.546203 1.521717 0.000000 15 C 2.425164 2.817512 2.546203 1.481786 0.000000 16 H 2.185181 3.392334 3.995173 3.494960 2.137955 17 H 1.099967 2.137955 3.494960 3.995173 3.392334 18 H 2.134342 1.101474 2.190727 3.526832 3.918878 19 H 3.205434 2.121900 1.128229 2.167173 3.292633 20 H 3.678724 3.292693 2.167170 1.128228 2.121904 21 H 3.438671 3.918878 3.526833 2.190727 1.101474 22 H 3.214362 2.121336 1.125016 2.168868 3.296429 23 H 3.688283 3.296368 2.168870 1.125016 2.121331 16 17 18 19 20 16 H 0.000000 17 H 2.462128 0.000000 18 H 4.312163 2.496894 0.000000 19 H 4.751717 4.127892 2.512021 0.000000 20 H 4.127928 4.751801 4.195876 2.249914 0.000000 21 H 2.496894 4.312163 5.020159 4.195808 2.511987 22 H 4.759927 4.134425 2.500776 1.803839 2.887445 23 H 4.134388 4.759843 4.194848 2.887512 1.803840 21 22 23 21 H 0.000000 22 H 4.194918 0.000000 23 H 2.500808 2.259506 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0953200 0.6144059 0.5272500 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5489969217 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.950370783409E-01 A.U. after 11 cycles Convg = 0.8005D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.27D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.66D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.50D-04 Max=9.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.91D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.16D-06 Max=4.56D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.54D-07 Max=9.54D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.33D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061810 0.000002224 -0.000053311 2 6 0.000390494 -0.000014530 -0.000093382 3 6 0.000390511 0.000014579 -0.000093393 4 6 0.000061822 -0.000002222 -0.000053317 5 8 -0.000174833 -0.000000012 -0.000051037 6 1 0.000057616 0.000016559 0.000012669 7 1 0.000057621 -0.000016550 0.000012667 8 8 -0.000078049 -0.000037674 -0.000019700 9 8 -0.000078054 0.000037668 -0.000019691 10 6 -0.000205791 -0.000010668 0.000148306 11 6 -0.000205789 0.000010644 0.000148311 12 6 -0.000113076 -0.000015471 0.000053529 13 6 0.000000490 0.000006955 -0.000032097 14 6 0.000000506 -0.000006964 -0.000032109 15 6 -0.000113078 0.000015458 0.000053521 16 1 -0.000019076 0.000003019 0.000025104 17 1 -0.000019080 -0.000003019 0.000025106 18 1 -0.000008722 -0.000001110 0.000004630 19 1 -0.000011032 -0.000001963 -0.000011074 20 1 -0.000011040 0.000001965 -0.000011076 21 1 -0.000008718 0.000001109 0.000004626 22 1 0.000012730 -0.000002189 -0.000009137 23 1 0.000012736 0.000002191 -0.000009145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390511 RMS 0.000089986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 16.18455 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.679867 -1.136683 -0.408040 2 6 0 1.216194 -0.674386 -1.754352 3 6 0 1.216095 0.674500 -1.754381 4 6 0 1.679700 1.136922 -0.408088 5 8 0 1.952109 0.000156 0.380190 6 1 0 0.939511 -1.380394 -2.538029 7 1 0 0.939308 1.380434 -2.538087 8 8 0 1.855533 2.222042 0.113907 9 8 0 1.855859 -2.221756 0.114001 10 6 0 -2.768212 -0.724183 -0.413334 11 6 0 -2.768355 0.723785 -0.413311 12 6 0 -2.083822 1.408605 0.516298 13 6 0 -1.282736 0.760773 1.581301 14 6 0 -1.282645 -0.760942 1.581322 15 6 0 -2.083566 -1.408898 0.516269 16 1 0 -3.356375 -1.231304 -1.192315 17 1 0 -3.356636 1.230814 -1.192262 18 1 0 -2.084985 2.509926 0.534351 19 1 0 -0.218946 1.124916 1.488198 20 1 0 -0.218804 -1.124957 1.488321 21 1 0 -2.084515 -2.510219 0.534290 22 1 0 -1.658105 1.129635 2.575639 23 1 0 -1.658059 -1.129825 2.575636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497086 0.000000 3 C 2.303931 1.348886 0.000000 4 C 2.273605 2.303931 1.497086 0.000000 5 O 1.409903 2.356449 2.356449 1.409903 0.000000 6 H 2.268121 1.090482 2.216572 3.379557 3.383383 7 H 3.379557 2.216572 1.090482 2.268121 3.383383 8 O 3.403575 3.505487 2.508837 1.216915 2.239869 9 O 1.216915 2.508837 3.505487 3.403575 2.239869 10 C 4.467168 4.204319 4.430510 4.821582 4.841052 11 C 4.821622 4.430564 4.204371 4.467202 4.841081 12 C 4.636620 4.514954 4.072387 3.884893 4.276797 13 C 4.041637 4.408051 4.168737 3.588201 3.533473 14 C 3.588206 4.168742 4.408072 4.041673 3.533500 15 C 3.884826 4.072302 4.514882 4.636572 4.276754 16 H 5.097820 4.640520 4.985527 5.620102 5.671796 17 H 5.620179 4.985630 4.640617 5.097884 5.671852 18 H 5.325407 5.125991 4.416357 4.116574 4.756137 19 H 3.509421 3.976335 3.574427 2.683450 2.684446 20 H 2.683518 3.574515 3.976442 3.509527 2.684529 21 H 4.116450 4.416203 5.125863 5.325319 4.756056 22 H 5.018027 5.501355 5.217015 4.477011 4.373713 23 H 4.477066 5.217044 5.501398 5.018105 4.373803 6 7 8 9 10 6 H 0.000000 7 H 2.760829 0.000000 8 O 4.566115 2.929308 0.000000 9 O 2.929308 4.566115 4.443798 0.000000 10 C 4.323443 4.763370 5.507925 4.889053 0.000000 11 C 4.763430 4.323497 4.889077 5.507959 1.447967 12 C 5.123278 4.297601 4.042538 5.372378 2.425158 13 C 5.147025 4.721316 3.759958 4.571567 2.896602 14 C 4.721308 5.147047 4.571614 3.759949 2.487350 15 C 4.297505 5.123205 5.372348 4.042478 1.342288 16 H 4.504200 5.204341 6.387159 5.463958 1.099963 17 H 5.204458 4.504305 5.464002 6.387227 2.185174 18 H 5.807038 4.456677 3.973327 6.172175 3.438657 19 H 4.881507 4.197358 2.719527 4.170545 3.678824 20 H 4.197432 4.881615 4.170646 2.719549 3.205681 21 H 4.456499 5.806909 6.172115 3.973210 2.134328 22 H 6.260788 5.741050 4.427091 5.444210 3.688216 23 H 5.741056 6.260821 5.444304 4.427141 3.214175 11 12 13 14 15 11 C 0.000000 12 C 1.342288 0.000000 13 C 2.487350 1.481776 0.000000 14 C 2.896602 2.546192 1.521714 0.000000 15 C 2.425158 2.817504 2.546192 1.481776 0.000000 16 H 2.185174 3.392325 3.995159 3.494947 2.137953 17 H 1.099963 2.137953 3.494947 3.995159 3.392325 18 H 2.134328 1.101469 2.190718 3.526821 3.918866 19 H 3.205639 2.121987 1.128236 2.167160 3.292668 20 H 3.678894 3.292728 2.167158 1.128235 2.121991 21 H 3.438657 3.918866 3.526822 2.190718 1.101469 22 H 3.214217 2.121308 1.125020 2.168851 3.296388 23 H 3.688146 3.296328 2.168854 1.125020 2.121304 16 17 18 19 20 16 H 0.000000 17 H 2.462118 0.000000 18 H 4.312146 2.496881 0.000000 19 H 4.751881 4.128096 2.512006 0.000000 20 H 4.128132 4.751965 4.195839 2.249873 0.000000 21 H 2.496881 4.312146 5.020145 4.195771 2.511973 22 H 4.759793 4.134287 2.500857 1.803810 2.887392 23 H 4.134250 4.759709 4.194865 2.887459 1.803811 21 22 23 21 H 0.000000 22 H 4.194934 0.000000 23 H 2.500889 2.259460 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0955686 0.6116993 0.5251997 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.3140706328 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.950947365316E-01 A.U. after 11 cycles Convg = 0.8216D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.52D-04 Max=9.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=4.49D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.49D-07 Max=9.52D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.28D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057284 0.000002010 -0.000051685 2 6 0.000368245 -0.000014655 -0.000080826 3 6 0.000368221 0.000014701 -0.000080822 4 6 0.000057277 -0.000002003 -0.000051686 5 8 -0.000166550 -0.000000011 -0.000057445 6 1 0.000054659 0.000016683 0.000014540 7 1 0.000054661 -0.000016677 0.000014544 8 8 -0.000075516 -0.000038165 -0.000022859 9 8 -0.000075536 0.000038154 -0.000022847 10 6 -0.000190174 -0.000010477 0.000139660 11 6 -0.000190174 0.000010454 0.000139664 12 6 -0.000105641 -0.000015189 0.000050338 13 6 -0.000001061 0.000006812 -0.000029502 14 6 -0.000001040 -0.000006813 -0.000029514 15 6 -0.000105639 0.000015179 0.000050316 16 1 -0.000017267 0.000002962 0.000023862 17 1 -0.000017261 -0.000002965 0.000023861 18 1 -0.000008129 -0.000001091 0.000004359 19 1 -0.000010937 -0.000001910 -0.000010120 20 1 -0.000010935 0.000001911 -0.000010124 21 1 -0.000008134 0.000001090 0.000004360 22 1 0.000011821 -0.000002141 -0.000009036 23 1 0.000011825 0.000002140 -0.000009037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368245 RMS 0.000084616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 16.44989 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.683376 -1.136688 -0.410060 2 6 0 1.235735 -0.674385 -1.761785 3 6 0 1.235635 0.674501 -1.761813 4 6 0 1.683209 1.136927 -0.410108 5 8 0 1.946350 0.000156 0.381305 6 1 0 0.968496 -1.380405 -2.548728 7 1 0 0.968292 1.380449 -2.548786 8 8 0 1.852703 2.222036 0.113990 9 8 0 1.853029 -2.221750 0.114084 10 6 0 -2.779253 -0.724182 -0.406243 11 6 0 -2.779395 0.723782 -0.406220 12 6 0 -2.089491 1.408601 0.519406 13 6 0 -1.282597 0.760771 1.580004 14 6 0 -1.282505 -0.760940 1.580024 15 6 0 -2.089235 -1.408894 0.519377 16 1 0 -3.371718 -1.231300 -1.181954 17 1 0 -3.371978 1.230808 -1.181901 18 1 0 -2.090347 2.509919 0.537302 19 1 0 -0.219306 1.124898 1.481236 20 1 0 -0.219161 -1.124938 1.481355 21 1 0 -2.089879 -2.510213 0.537240 22 1 0 -1.652581 1.129610 2.576371 23 1 0 -1.652532 -1.129802 2.576367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497086 0.000000 3 C 2.303934 1.348886 0.000000 4 C 2.273614 2.303934 1.497086 0.000000 5 O 1.409903 2.356441 2.356441 1.409903 0.000000 6 H 2.268117 1.090487 2.216582 3.379567 3.383377 7 H 3.379567 2.216582 1.090487 2.268117 3.383377 8 O 3.403576 3.505487 2.508840 1.216910 2.239862 9 O 1.216910 2.508840 3.505487 3.403576 2.239862 10 C 4.481655 4.237936 4.462422 4.835008 4.845226 11 C 4.835048 4.462476 4.237987 4.481689 4.845255 12 C 4.645097 4.538699 4.098698 3.895005 4.276774 13 C 4.044465 4.423711 4.185293 3.591385 3.527253 14 C 3.591388 4.185297 4.423731 4.044500 3.527279 15 C 3.894938 4.098613 4.538626 4.645049 4.276731 16 H 5.114562 4.677070 5.019563 5.635293 5.678213 17 H 5.635368 5.019665 4.677165 5.114625 5.678268 18 H 5.332562 5.146689 4.440366 4.125823 4.755856 19 H 3.508841 3.983936 3.582887 2.682702 2.676744 20 H 2.682766 3.582970 3.984037 3.508942 2.676823 21 H 4.125700 4.440212 5.146561 5.332474 4.755776 22 H 5.018315 5.515103 5.231516 4.477344 4.364205 23 H 4.477396 5.231544 5.515145 5.018392 4.364292 6 7 8 9 10 6 H 0.000000 7 H 2.760854 0.000000 8 O 4.566123 2.929305 0.000000 9 O 2.929305 4.566123 4.443787 0.000000 10 C 4.366520 4.802505 5.514151 4.896069 0.000000 11 C 4.802566 4.366573 4.896092 5.514185 1.447964 12 C 5.152018 4.331817 4.045607 5.374681 2.425151 13 C 5.167058 4.743144 3.756941 4.569082 2.896591 14 C 4.743136 5.167079 4.569128 3.756930 2.487340 15 C 4.331721 5.151945 5.374651 4.045546 1.342285 16 H 4.552776 5.246442 6.395278 5.473453 1.099960 17 H 5.246558 4.552880 5.473496 6.395345 2.185167 18 H 5.832214 4.489423 3.976143 6.173979 3.438644 19 H 4.891628 4.209130 2.714092 4.166981 3.678994 20 H 4.209200 4.891732 4.167079 2.714111 3.205885 21 H 4.489245 5.832085 6.173919 3.976027 2.134315 22 H 6.279878 5.761869 4.420830 5.439097 3.688078 23 H 5.761874 6.279910 5.439190 4.420876 3.214030 11 12 13 14 15 11 C 0.000000 12 C 1.342285 0.000000 13 C 2.487339 1.481765 0.000000 14 C 2.896591 2.546182 1.521711 0.000000 15 C 2.425151 2.817495 2.546182 1.481765 0.000000 16 H 2.185167 3.392316 3.995145 3.494935 2.137950 17 H 1.099960 2.137950 3.494934 3.995145 3.392316 18 H 2.134315 1.101464 2.190709 3.526811 3.918854 19 H 3.205844 2.122073 1.128242 2.167149 3.292705 20 H 3.679062 3.292764 2.167147 1.128242 2.122076 21 H 3.438644 3.918854 3.526811 2.190709 1.101464 22 H 3.214071 2.121280 1.125023 2.168835 3.296346 23 H 3.688010 3.296287 2.168837 1.125024 2.121276 16 17 18 19 20 16 H 0.000000 17 H 2.462108 0.000000 18 H 4.312130 2.496869 0.000000 19 H 4.752046 4.128299 2.511989 0.000000 20 H 4.128334 4.752128 4.195802 2.249836 0.000000 21 H 2.496869 4.312129 5.020131 4.195736 2.511956 22 H 4.759657 4.134147 2.500939 1.803780 2.887342 23 H 4.134112 4.759575 4.194882 2.887407 1.803781 21 22 23 21 H 0.000000 22 H 4.194949 0.000000 23 H 2.500970 2.259412 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0958720 0.6090100 0.5231481 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0814699170 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.951487276841E-01 A.U. after 11 cycles Convg = 0.9088D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.71D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.55D-04 Max=9.78D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.42D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.43D-07 Max=9.50D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.21D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053233 0.000001814 -0.000050259 2 6 0.000347326 -0.000014769 -0.000069274 3 6 0.000347352 0.000014811 -0.000069287 4 6 0.000053248 -0.000001811 -0.000050269 5 8 -0.000158384 -0.000000013 -0.000063417 6 1 0.000051847 0.000016800 0.000016278 7 1 0.000051853 -0.000016791 0.000016275 8 8 -0.000072674 -0.000038613 -0.000025879 9 8 -0.000072676 0.000038605 -0.000025874 10 6 -0.000175704 -0.000010213 0.000131356 11 6 -0.000175702 0.000010191 0.000131359 12 6 -0.000098895 -0.000014800 0.000047518 13 6 -0.000002863 0.000006624 -0.000026701 14 6 -0.000002847 -0.000006631 -0.000026712 15 6 -0.000098893 0.000014791 0.000047507 16 1 -0.000015610 0.000002888 0.000022603 17 1 -0.000015616 -0.000002888 0.000022605 18 1 -0.000007607 -0.000001064 0.000004126 19 1 -0.000010786 -0.000001848 -0.000009196 20 1 -0.000010795 0.000001850 -0.000009199 21 1 -0.000007604 0.000001064 0.000004121 22 1 0.000010895 -0.000002078 -0.000008836 23 1 0.000010902 0.000002081 -0.000008844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347352 RMS 0.000079629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 16.71524 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.686878 -1.136692 -0.412122 2 6 0 1.255383 -0.674384 -1.769085 3 6 0 1.255284 0.674502 -1.769114 4 6 0 1.686712 1.136932 -0.412170 5 8 0 1.940534 0.000155 0.382272 6 1 0 0.997655 -1.380416 -2.559190 7 1 0 0.997453 1.380462 -2.559249 8 8 0 1.849810 2.222030 0.113964 9 8 0 1.850135 -2.221745 0.114059 10 6 0 -2.790175 -0.724181 -0.399149 11 6 0 -2.790318 0.723780 -0.399125 12 6 0 -2.095151 1.408596 0.522553 13 6 0 -1.282566 0.760770 1.578784 14 6 0 -1.282474 -0.760939 1.578803 15 6 0 -2.094895 -1.408890 0.522522 16 1 0 -3.386855 -1.231296 -1.171619 17 1 0 -3.387116 1.230803 -1.171565 18 1 0 -2.095707 2.509911 0.540289 19 1 0 -0.219797 1.124882 1.474443 20 1 0 -0.219650 -1.124921 1.474561 21 1 0 -2.095238 -2.510206 0.540224 22 1 0 -1.647243 1.129586 2.577118 23 1 0 -1.647192 -1.129778 2.577114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497086 0.000000 3 C 2.303937 1.348886 0.000000 4 C 2.273624 2.303937 1.497086 0.000000 5 O 1.409902 2.356432 2.356432 1.409902 0.000000 6 H 2.268112 1.090491 2.216592 3.379576 3.383371 7 H 3.379576 2.216592 1.090491 2.268112 3.383371 8 O 3.403576 3.505486 2.508842 1.216905 2.239855 9 O 1.216905 2.508842 3.505486 3.403576 2.239855 10 C 4.496036 4.271504 4.494314 4.848343 4.849216 11 C 4.848382 4.494368 4.271556 4.496071 4.849245 12 C 4.653585 4.562509 4.125051 3.905124 4.276698 13 C 4.047427 4.439490 4.201969 3.594719 3.521158 14 C 3.594721 4.201971 4.439510 4.047462 3.521183 15 C 3.905056 4.124964 4.562435 4.653537 4.276654 16 H 5.131136 4.713543 5.053565 5.650340 5.684376 17 H 5.650416 5.053668 4.713640 5.131200 5.684431 18 H 5.339734 5.167470 4.464438 4.135087 4.755533 19 H 3.508454 3.991740 3.591569 2.682206 2.669247 20 H 2.682268 3.591650 3.991839 3.508553 2.669324 21 H 4.134961 4.464281 5.167340 5.339645 4.755451 22 H 5.018758 5.528926 5.246093 4.477851 4.354895 23 H 4.477901 5.246119 5.528968 5.018835 4.354981 6 7 8 9 10 6 H 0.000000 7 H 2.760878 0.000000 8 O 4.566130 2.929304 0.000000 9 O 2.929304 4.566130 4.443775 0.000000 10 C 4.409545 4.841661 5.520227 4.902914 0.000000 11 C 4.841721 4.409600 4.902938 5.520261 1.447961 12 C 5.180848 4.366062 4.048622 5.376944 2.425145 13 C 5.187188 4.765063 3.754032 4.566687 2.896581 14 C 4.765053 5.187209 4.566733 3.754020 2.487330 15 C 4.365963 5.180774 5.376913 4.048560 1.342282 16 H 4.601253 5.288568 6.403190 5.482703 1.099956 17 H 5.288685 4.601359 5.482746 6.403258 2.185160 18 H 5.857500 4.522215 3.978911 6.175752 3.438631 19 H 4.901929 4.221101 2.708857 4.163553 3.679161 20 H 4.221168 4.902031 4.163649 2.708874 3.206085 21 H 4.522033 5.857369 6.175691 3.978793 2.134303 22 H 6.298989 5.782700 4.414741 5.434126 3.687942 23 H 5.782703 6.299022 5.434219 4.414785 3.213886 11 12 13 14 15 11 C 0.000000 12 C 1.342282 0.000000 13 C 2.487329 1.481755 0.000000 14 C 2.896581 2.546171 1.521708 0.000000 15 C 2.425145 2.817486 2.546171 1.481755 0.000000 16 H 2.185160 3.392307 3.995131 3.494922 2.137947 17 H 1.099956 2.137947 3.494922 3.995131 3.392307 18 H 2.134303 1.101458 2.190700 3.526800 3.918842 19 H 3.206044 2.122155 1.128248 2.167139 3.292741 20 H 3.679229 3.292800 2.167137 1.128248 2.122159 21 H 3.438631 3.918842 3.526801 2.190700 1.101458 22 H 3.213927 2.121251 1.125027 2.168819 3.296304 23 H 3.687874 3.296245 2.168821 1.125028 2.121247 16 17 18 19 20 16 H 0.000000 17 H 2.462098 0.000000 18 H 4.312113 2.496857 0.000000 19 H 4.752208 4.128497 2.511970 0.000000 20 H 4.128532 4.752289 4.195767 2.249803 0.000000 21 H 2.496857 4.312113 5.020118 4.195701 2.511937 22 H 4.759522 4.134009 2.501018 1.803751 2.887292 23 H 4.133974 4.759440 4.194897 2.887357 1.803752 21 22 23 21 H 0.000000 22 H 4.194964 0.000000 23 H 2.501049 2.259364 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0962283 0.6063325 0.5210918 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.8504565033 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.951992981226E-01 A.U. after 11 cycles Convg = 0.8667D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.57D-04 Max=9.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.35D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.37D-07 Max=9.46D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.31D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049617 0.000001660 -0.000048967 2 6 0.000327714 -0.000014872 -0.000058650 3 6 0.000327683 0.000014913 -0.000058644 4 6 0.000049605 -0.000001656 -0.000048962 5 8 -0.000150429 -0.000000009 -0.000068946 6 1 0.000049176 0.000016903 0.000017877 7 1 0.000049176 -0.000016900 0.000017883 8 8 -0.000069619 -0.000039007 -0.000028733 9 8 -0.000069641 0.000038996 -0.000028719 10 6 -0.000162331 -0.000009884 0.000123414 11 6 -0.000162337 0.000009865 0.000123419 12 6 -0.000092722 -0.000014332 0.000045011 13 6 -0.000004737 0.000006419 -0.000023854 14 6 -0.000004715 -0.000006418 -0.000023868 15 6 -0.000092721 0.000014323 0.000044991 16 1 -0.000014119 0.000002795 0.000021358 17 1 -0.000014111 -0.000002797 0.000021355 18 1 -0.000007128 -0.000001031 0.000003911 19 1 -0.000010604 -0.000001783 -0.000008314 20 1 -0.000010602 0.000001784 -0.000008318 21 1 -0.000007133 0.000001030 0.000003912 22 1 0.000009987 -0.000002011 -0.000008577 23 1 0.000009992 0.000002010 -0.000008579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327714 RMS 0.000074998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 16.98058 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690380 -1.136697 -0.414230 2 6 0 1.275138 -0.674383 -1.776253 3 6 0 1.275038 0.674503 -1.776281 4 6 0 1.690213 1.136936 -0.414278 5 8 0 1.934670 0.000155 0.383086 6 1 0 1.026986 -1.380425 -2.569414 7 1 0 1.026783 1.380475 -2.569473 8 8 0 1.846862 2.222024 0.113823 9 8 0 1.847187 -2.221739 0.113919 10 6 0 -2.800979 -0.724180 -0.392057 11 6 0 -2.801121 0.723778 -0.392033 12 6 0 -2.100811 1.408591 0.525741 13 6 0 -1.282660 0.760768 1.577654 14 6 0 -1.282566 -0.760937 1.577672 15 6 0 -2.100555 -1.408886 0.525710 16 1 0 -3.401779 -1.231292 -1.161323 17 1 0 -3.402038 1.230797 -1.161269 18 1 0 -2.101073 2.509904 0.543316 19 1 0 -0.220432 1.124867 1.467844 20 1 0 -0.220284 -1.124904 1.467958 21 1 0 -2.100604 -2.510200 0.543252 22 1 0 -1.642116 1.129562 2.577893 23 1 0 -1.642060 -1.129755 2.577889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497086 0.000000 3 C 2.303940 1.348886 0.000000 4 C 2.273633 2.303940 1.497086 0.000000 5 O 1.409901 2.356423 2.356423 1.409901 0.000000 6 H 2.268108 1.090496 2.216601 3.379584 3.383364 7 H 3.379584 2.216601 1.090496 2.268108 3.383364 8 O 3.403576 3.505485 2.508844 1.216900 2.239847 9 O 1.216900 2.508844 3.505485 3.403576 2.239847 10 C 4.510317 4.305021 4.526180 4.861589 4.853028 11 C 4.861629 4.526235 4.305072 4.510351 4.853057 12 C 4.662098 4.586392 4.151452 3.915264 4.276582 13 C 4.050548 4.455410 4.218785 3.598232 3.515216 14 C 3.598232 4.218786 4.455428 4.050581 3.515240 15 C 3.915196 4.151365 4.586317 4.662050 4.276538 16 H 5.147541 4.749931 5.087519 5.665242 5.690286 17 H 5.665317 5.087621 4.750026 5.147604 5.690340 18 H 5.346934 5.188341 4.488581 4.144378 4.755180 19 H 3.508287 3.999774 3.600501 2.681994 2.661981 20 H 2.682052 3.600577 3.999868 3.508380 2.662054 21 H 4.144253 4.488425 5.188210 5.346845 4.755099 22 H 5.019387 5.542848 5.260770 4.478566 4.345818 23 H 4.478613 5.260794 5.542888 5.019462 4.345901 6 7 8 9 10 6 H 0.000000 7 H 2.760901 0.000000 8 O 4.566136 2.929303 0.000000 9 O 2.929303 4.566136 4.443763 0.000000 10 C 4.452512 4.880827 5.526161 4.909597 0.000000 11 C 4.880888 4.452566 4.909621 5.526194 1.447958 12 C 5.209771 4.400339 4.051601 5.379181 2.425139 13 C 5.207433 4.787090 3.751264 4.564408 2.896571 14 C 4.787079 5.207452 4.564453 3.751250 2.487320 15 C 4.400241 5.209696 5.379150 4.051539 1.342279 16 H 4.649616 5.330701 6.410899 5.491710 1.099952 17 H 5.330817 4.649720 5.491752 6.410965 2.185153 18 H 5.882900 4.555057 3.981649 6.177507 3.438618 19 H 4.912433 4.233298 2.703854 4.160281 3.679324 20 H 4.233361 4.912530 4.160373 2.703868 3.206279 21 H 4.554876 5.882767 6.177445 3.981531 2.134290 22 H 6.318142 5.803564 4.408863 5.429330 3.687807 23 H 5.803566 6.318173 5.429421 4.408903 3.213745 11 12 13 14 15 11 C 0.000000 12 C 1.342279 0.000000 13 C 2.487319 1.481745 0.000000 14 C 2.896571 2.546161 1.521705 0.000000 15 C 2.425139 2.817477 2.546161 1.481745 0.000000 16 H 2.185153 3.392298 3.995118 3.494910 2.137944 17 H 1.099952 2.137944 3.494909 3.995118 3.392298 18 H 2.134290 1.101453 2.190692 3.526790 3.918830 19 H 3.206239 2.122235 1.128253 2.167129 3.292777 20 H 3.679390 3.292834 2.167127 1.128253 2.122239 21 H 3.438618 3.918830 3.526790 2.190692 1.101453 22 H 3.213785 2.121223 1.125031 2.168803 3.296261 23 H 3.687741 3.296204 2.168805 1.125031 2.121219 16 17 18 19 20 16 H 0.000000 17 H 2.462089 0.000000 18 H 4.312097 2.496846 0.000000 19 H 4.752365 4.128689 2.511949 0.000000 20 H 4.128723 4.752444 4.195732 2.249772 0.000000 21 H 2.496846 4.312097 5.020104 4.195668 2.511917 22 H 4.759389 4.133873 2.501097 1.803722 2.887245 23 H 4.133839 4.759310 4.194913 2.887308 1.803724 21 22 23 21 H 0.000000 22 H 4.194978 0.000000 23 H 2.501127 2.259317 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0966364 0.6036629 0.5190287 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.6205094196 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.952466783024E-01 A.U. after 11 cycles Convg = 0.8999D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.95D-03 Max=5.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.59D-04 Max=9.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.27D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.31D-07 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046306 0.000001534 -0.000047770 2 6 0.000309188 -0.000014965 -0.000048824 3 6 0.000309219 0.000015002 -0.000048837 4 6 0.000046322 -0.000001533 -0.000047783 5 8 -0.000142748 -0.000000013 -0.000073989 6 1 0.000046626 0.000017002 0.000019367 7 1 0.000046631 -0.000016993 0.000019363 8 8 -0.000066502 -0.000039355 -0.000031335 9 8 -0.000066500 0.000039347 -0.000031336 10 6 -0.000150010 -0.000009526 0.000115870 11 6 -0.000150013 0.000009509 0.000115874 12 6 -0.000087037 -0.000013817 0.000042718 13 6 -0.000006518 0.000006186 -0.000021089 14 6 -0.000006504 -0.000006193 -0.000021098 15 6 -0.000087035 0.000013811 0.000042709 16 1 -0.000012754 0.000002695 0.000020135 17 1 -0.000012760 -0.000002695 0.000020138 18 1 -0.000006697 -0.000000994 0.000003720 19 1 -0.000010380 -0.000001713 -0.000007494 20 1 -0.000010389 0.000001716 -0.000007497 21 1 -0.000006691 0.000000993 0.000003715 22 1 0.000009119 -0.000001935 -0.000008273 23 1 0.000009126 0.000001938 -0.000008282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309219 RMS 0.000070702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 17.24592 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.693883 -1.136701 -0.416386 2 6 0 1.294998 -0.674382 -1.783286 3 6 0 1.294899 0.674505 -1.783315 4 6 0 1.693716 1.136941 -0.416435 5 8 0 1.928762 0.000154 0.383745 6 1 0 1.056481 -1.380435 -2.579395 7 1 0 1.056279 1.380488 -2.579455 8 8 0 1.843869 2.222017 0.113563 9 8 0 1.844193 -2.221733 0.113659 10 6 0 -2.811661 -0.724179 -0.384971 11 6 0 -2.811804 0.723776 -0.384947 12 6 0 -2.106475 1.408587 0.528974 13 6 0 -1.282886 0.760767 1.576623 14 6 0 -1.282792 -0.760936 1.576640 15 6 0 -2.106218 -1.408882 0.528942 16 1 0 -3.416484 -1.231288 -1.151077 17 1 0 -3.416743 1.230792 -1.151021 18 1 0 -2.106452 2.509897 0.546391 19 1 0 -0.221218 1.124853 1.461445 20 1 0 -0.221068 -1.124889 1.461559 21 1 0 -2.105981 -2.510193 0.546323 22 1 0 -1.637209 1.129539 2.578703 23 1 0 -1.637153 -1.129732 2.578698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497085 0.000000 3 C 2.303942 1.348886 0.000000 4 C 2.273642 2.303942 1.497085 0.000000 5 O 1.409900 2.356413 2.356413 1.409900 0.000000 6 H 2.268104 1.090500 2.216610 3.379592 3.383356 7 H 3.379593 2.216610 1.090500 2.268104 3.383357 8 O 3.403576 3.505485 2.508846 1.216895 2.239839 9 O 1.216895 2.508846 3.505485 3.403576 2.239839 10 C 4.524499 4.338480 4.558016 4.874749 4.856665 11 C 4.874790 4.558072 4.338533 4.524534 4.856695 12 C 4.670644 4.610350 4.177907 3.925436 4.276438 13 C 4.053840 4.471479 4.235752 3.601937 3.509441 14 C 3.601936 4.235752 4.471496 4.053873 3.509464 15 C 3.925365 4.177817 4.610274 4.670594 4.276393 16 H 5.163774 4.786218 5.121415 5.679995 5.695944 17 H 5.680071 5.121518 4.786316 5.163838 5.695999 18 H 5.354172 5.209308 4.512802 4.153712 4.754810 19 H 3.508345 4.008046 3.609694 2.682080 2.654957 20 H 2.682135 3.609768 4.008139 3.508437 2.655028 21 H 4.153583 4.512642 5.209174 5.354081 4.754727 22 H 5.020216 5.556880 5.275558 4.479505 4.336992 23 H 4.479551 5.275581 5.556920 5.020291 4.337074 6 7 8 9 10 6 H 0.000000 7 H 2.760922 0.000000 8 O 4.566143 2.929302 0.000000 9 O 2.929302 4.566143 4.443750 0.000000 10 C 4.495408 4.919994 5.531958 4.916125 0.000000 11 C 4.920055 4.495464 4.916149 5.531992 1.447955 12 C 5.238787 4.434651 4.054560 5.381402 2.425133 13 C 5.227798 4.809233 3.748652 4.562258 2.896561 14 C 4.809221 5.227817 4.562303 3.748637 2.487310 15 C 4.434550 5.238712 5.381371 4.054496 1.342276 16 H 4.697846 5.372824 6.418406 5.500478 1.099949 17 H 5.372941 4.697953 5.500522 6.418473 2.185147 18 H 5.908415 4.587956 3.984375 6.179254 3.438605 19 H 4.923147 4.245729 2.699099 4.157173 3.679480 20 H 4.245791 4.923243 4.157263 2.699112 3.206465 21 H 4.587770 5.908280 6.179191 3.984255 2.134278 22 H 6.337342 5.824469 4.403218 5.424724 3.687678 23 H 5.824470 6.337375 5.424816 4.403256 3.213608 11 12 13 14 15 11 C 0.000000 12 C 1.342276 0.000000 13 C 2.487310 1.481734 0.000000 14 C 2.896562 2.546151 1.521703 0.000000 15 C 2.425133 2.817469 2.546151 1.481734 0.000000 16 H 2.185147 3.392290 3.995105 3.494898 2.137942 17 H 1.099949 2.137942 3.494897 3.995105 3.392289 18 H 2.134277 1.101448 2.190683 3.526780 3.918818 19 H 3.206425 2.122311 1.128258 2.167120 3.292811 20 H 3.679546 3.292868 2.167118 1.128257 2.122315 21 H 3.438605 3.918818 3.526780 2.190683 1.101448 22 H 3.213648 2.121195 1.125034 2.168787 3.296221 23 H 3.687612 3.296163 2.168789 1.125035 2.121190 16 17 18 19 20 16 H 0.000000 17 H 2.462079 0.000000 18 H 4.312081 2.496834 0.000000 19 H 4.752515 4.128872 2.511927 0.000000 20 H 4.128906 4.752594 4.195698 2.249743 0.000000 21 H 2.496834 4.312081 5.020090 4.195634 2.511896 22 H 4.759262 4.133743 2.501174 1.803696 2.887198 23 H 4.133709 4.759182 4.194927 2.887262 1.803697 21 22 23 21 H 0.000000 22 H 4.194992 0.000000 23 H 2.501204 2.259271 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0970963 0.6009993 0.5169575 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.3913197781 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.952910836030E-01 A.U. after 11 cycles Convg = 0.8684D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.95D-03 Max=5.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.61D-04 Max=9.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.94D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.06D-06 Max=4.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.24D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.06D-07 Max=9.60D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043297 0.000001437 -0.000046626 2 6 0.000291782 -0.000015044 -0.000039752 3 6 0.000291748 0.000015080 -0.000039745 4 6 0.000043284 -0.000001435 -0.000046618 5 8 -0.000135392 -0.000000009 -0.000078585 6 1 0.000044200 0.000017087 0.000020737 7 1 0.000044200 -0.000017084 0.000020743 8 8 -0.000063365 -0.000039659 -0.000033711 9 8 -0.000063385 0.000039647 -0.000033697 10 6 -0.000138669 -0.000009139 0.000108735 11 6 -0.000138677 0.000009123 0.000108742 12 6 -0.000081757 -0.000013279 0.000040605 13 6 -0.000008114 0.000005962 -0.000018501 14 6 -0.000008096 -0.000005959 -0.000018513 15 6 -0.000081755 0.000013274 0.000040586 16 1 -0.000011536 0.000002588 0.000018967 17 1 -0.000011528 -0.000002591 0.000018964 18 1 -0.000006288 -0.000000956 0.000003538 19 1 -0.000010144 -0.000001646 -0.000006737 20 1 -0.000010140 0.000001648 -0.000006741 21 1 -0.000006292 0.000000955 0.000003538 22 1 0.000008312 -0.000001862 -0.000007965 23 1 0.000008315 0.000001860 -0.000007966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291782 RMS 0.000066717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 17.51127 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697390 -1.136705 -0.418590 2 6 0 1.314959 -0.674381 -1.790182 3 6 0 1.314859 0.674506 -1.790211 4 6 0 1.697223 1.136945 -0.418639 5 8 0 1.922813 0.000154 0.384249 6 1 0 1.086136 -1.380443 -2.589129 7 1 0 1.085932 1.380500 -2.589188 8 8 0 1.840834 2.222010 0.113180 9 8 0 1.841159 -2.221726 0.113277 10 6 0 -2.822226 -0.724178 -0.377895 11 6 0 -2.822368 0.723774 -0.377870 12 6 0 -2.112146 1.408582 0.532251 13 6 0 -1.283246 0.760766 1.575692 14 6 0 -1.283150 -0.760935 1.575708 15 6 0 -2.111889 -1.408878 0.532219 16 1 0 -3.430972 -1.231284 -1.140882 17 1 0 -3.431230 1.230786 -1.140827 18 1 0 -2.111845 2.509890 0.549511 19 1 0 -0.222153 1.124840 1.455252 20 1 0 -0.222001 -1.124874 1.455361 21 1 0 -2.111375 -2.510186 0.549442 22 1 0 -1.632528 1.129516 2.579552 23 1 0 -1.632468 -1.129710 2.579547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497085 0.000000 3 C 2.303945 1.348887 0.000000 4 C 2.273651 2.303945 1.497085 0.000000 5 O 1.409898 2.356402 2.356402 1.409899 0.000000 6 H 2.268100 1.090504 2.216619 3.379600 3.383349 7 H 3.379600 2.216619 1.090504 2.268100 3.383349 8 O 3.403575 3.505484 2.508848 1.216890 2.239831 9 O 1.216890 2.508848 3.505484 3.403575 2.239831 10 C 4.538586 4.371879 4.589817 4.887827 4.860134 11 C 4.887868 4.589873 4.371931 4.538620 4.860163 12 C 4.679225 4.634380 4.204410 3.935641 4.276267 13 C 4.057308 4.487697 4.252869 3.605837 3.503838 14 C 3.605835 4.252867 4.487712 4.057338 3.503859 15 C 3.935571 4.204321 4.634303 4.679175 4.276223 16 H 5.179841 4.822405 5.155248 5.694605 5.701357 17 H 5.694681 5.155350 4.822501 5.179903 5.701411 18 H 5.361450 5.230366 4.537095 4.163086 4.754424 19 H 3.508634 4.016560 3.619149 2.682465 2.648178 20 H 2.682516 3.619218 4.016646 3.508721 2.648244 21 H 4.162958 4.536935 5.230231 5.361358 4.754341 22 H 5.021251 5.571023 5.290459 4.480675 4.328425 23 H 4.480717 5.290480 5.571061 5.021323 4.328504 6 7 8 9 10 6 H 0.000000 7 H 2.760943 0.000000 8 O 4.566149 2.929302 0.000000 9 O 2.929302 4.566149 4.443736 0.000000 10 C 4.538230 4.959152 5.537626 4.922505 0.000000 11 C 4.959213 4.538284 4.922529 5.537660 1.447952 12 C 5.267892 4.468990 4.057504 5.383614 2.425128 13 C 5.248283 4.831491 3.746205 4.560244 2.896552 14 C 4.831477 5.248300 4.560288 3.746189 2.487301 15 C 4.468890 5.267814 5.383582 4.057441 1.342274 16 H 4.745938 5.414926 6.425718 5.509016 1.099945 17 H 5.415043 4.746043 5.509058 6.425785 2.185140 18 H 5.934040 4.620902 3.987095 6.180998 3.438592 19 H 4.934073 4.258397 2.694598 4.154234 3.679629 20 H 4.258455 4.934163 4.154320 2.694607 3.206642 21 H 4.620717 5.933903 6.180935 3.986976 2.134265 22 H 6.356594 5.845416 4.397815 5.420318 3.687554 23 H 5.845416 6.356624 5.420408 4.397849 3.213478 11 12 13 14 15 11 C 0.000000 12 C 1.342274 0.000000 13 C 2.487301 1.481725 0.000000 14 C 2.896553 2.546142 1.521701 0.000000 15 C 2.425128 2.817460 2.546142 1.481725 0.000000 16 H 2.185140 3.392281 3.995092 3.494886 2.137940 17 H 1.099945 2.137940 3.494886 3.995092 3.392281 18 H 2.134265 1.101443 2.190675 3.526770 3.918806 19 H 3.206604 2.122383 1.128262 2.167111 3.292843 20 H 3.679694 3.292898 2.167109 1.128261 2.122387 21 H 3.438592 3.918806 3.526771 2.190675 1.101443 22 H 3.213517 2.121167 1.125038 2.168772 3.296180 23 H 3.687490 3.296124 2.168774 1.125038 2.121163 16 17 18 19 20 16 H 0.000000 17 H 2.462070 0.000000 18 H 4.312065 2.496823 0.000000 19 H 4.752657 4.129047 2.511905 0.000000 20 H 4.129080 4.752734 4.195663 2.249714 0.000000 21 H 2.496823 4.312065 5.020076 4.195600 2.511874 22 H 4.759139 4.133619 2.501249 1.803671 2.887155 23 H 4.133585 4.759062 4.194942 2.887217 1.803672 21 22 23 21 H 0.000000 22 H 4.195005 0.000000 23 H 2.501278 2.259226 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0976087 0.5983409 0.5148780 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.1627621430 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.953327148868E-01 A.U. after 11 cycles Convg = 0.8717D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.63D-04 Max=9.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.04D-06 Max=4.10D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.17D-07 Max=9.31D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=9.75D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040487 0.000001363 -0.000045520 2 6 0.000275292 -0.000015120 -0.000031321 3 6 0.000275321 0.000015152 -0.000031332 4 6 0.000040494 -0.000001363 -0.000045531 5 8 -0.000128381 -0.000000014 -0.000082715 6 1 0.000041881 0.000017171 0.000022018 7 1 0.000041886 -0.000017161 0.000022014 8 8 -0.000060309 -0.000039927 -0.000035790 9 8 -0.000060312 0.000039917 -0.000035791 10 6 -0.000128247 -0.000008762 0.000102038 11 6 -0.000128254 0.000008747 0.000102044 12 6 -0.000076829 -0.000012748 0.000038597 13 6 -0.000009456 0.000005737 -0.000016162 14 6 -0.000009446 -0.000005741 -0.000016168 15 6 -0.000076829 0.000012744 0.000038591 16 1 -0.000010416 0.000002485 0.000017853 17 1 -0.000010423 -0.000002485 0.000017856 18 1 -0.000005920 -0.000000917 0.000003372 19 1 -0.000009883 -0.000001581 -0.000006052 20 1 -0.000009892 0.000001583 -0.000006053 21 1 -0.000005915 0.000000917 0.000003367 22 1 0.000007574 -0.000001787 -0.000007652 23 1 0.000007579 0.000001791 -0.000007660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275321 RMS 0.000063025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 17.77661 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700900 -1.136709 -0.420840 2 6 0 1.335015 -0.674380 -1.796937 3 6 0 1.334917 0.674507 -1.796966 4 6 0 1.700733 1.136950 -0.420890 5 8 0 1.916822 0.000153 0.384596 6 1 0 1.115940 -1.380451 -2.598609 7 1 0 1.115738 1.380511 -2.598669 8 8 0 1.837763 2.222003 0.112676 9 8 0 1.838087 -2.221719 0.112773 10 6 0 -2.832674 -0.724177 -0.370829 11 6 0 -2.832817 0.723772 -0.370804 12 6 0 -2.117823 1.408577 0.535573 13 6 0 -1.283735 0.760765 1.574859 14 6 0 -1.283639 -0.760933 1.574875 15 6 0 -2.117565 -1.408873 0.535539 16 1 0 -3.445248 -1.231280 -1.130744 17 1 0 -3.445508 1.230781 -1.130686 18 1 0 -2.117256 2.509883 0.552678 19 1 0 -0.223233 1.124826 1.449254 20 1 0 -0.223079 -1.124860 1.449364 21 1 0 -2.116783 -2.510179 0.552607 22 1 0 -1.628061 1.129495 2.580441 23 1 0 -1.628002 -1.129688 2.580435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497084 0.000000 3 C 2.303947 1.348888 0.000000 4 C 2.273659 2.303947 1.497084 0.000000 5 O 1.409896 2.356392 2.356392 1.409897 0.000000 6 H 2.268097 1.090508 2.216627 3.379608 3.383341 7 H 3.379608 2.216627 1.090508 2.268097 3.383341 8 O 3.403574 3.505483 2.508850 1.216885 2.239823 9 O 1.216885 2.508850 3.505483 3.403574 2.239823 10 C 4.552579 4.405212 4.621579 4.900824 4.863438 11 C 4.900865 4.621635 4.405266 4.552615 4.863468 12 C 4.687841 4.658477 4.230959 3.945881 4.276075 13 C 4.060945 4.504054 4.270127 3.609928 3.498403 14 C 3.609925 4.270124 4.504069 4.060975 3.498423 15 C 3.945809 4.230867 4.658399 4.687790 4.276028 16 H 5.195743 4.858484 5.189012 5.709074 5.706529 17 H 5.709151 5.189117 4.858583 5.195807 5.706584 18 H 5.368769 5.251514 4.561461 4.172508 4.754027 19 H 3.509143 4.025300 3.628851 2.683138 2.641632 20 H 2.683189 3.628920 4.025386 3.509229 2.641697 21 H 4.172376 4.561296 5.251376 5.368676 4.753942 22 H 5.022484 5.585268 5.305463 4.482066 4.320109 23 H 4.482108 5.305484 5.585307 5.022557 4.320188 6 7 8 9 10 6 H 0.000000 7 H 2.760962 0.000000 8 O 4.566154 2.929303 0.000000 9 O 2.929303 4.566154 4.443722 0.000000 10 C 4.580966 4.998293 5.543170 4.928743 0.000000 11 C 4.998355 4.581023 4.928769 5.543204 1.447949 12 C 5.297075 4.503352 4.060439 5.385818 2.425122 13 C 5.268878 4.853853 3.743921 4.558364 2.896544 14 C 4.853838 5.268896 4.558408 3.743903 2.487293 15 C 4.503248 5.296996 5.385786 4.060374 1.342271 16 H 4.793883 5.457000 6.432842 5.517330 1.099941 17 H 5.457118 4.793991 5.517374 6.432909 2.185134 18 H 5.959770 4.653892 3.989818 6.182743 3.438580 19 H 4.945199 4.271288 2.690342 4.151456 3.679769 20 H 4.271345 4.945289 4.151541 2.690350 3.206811 21 H 4.653702 5.959631 6.182679 3.989694 2.134253 22 H 6.375886 5.866397 4.392650 5.416106 3.687436 23 H 5.866395 6.375918 5.416197 4.392683 3.213353 11 12 13 14 15 11 C 0.000000 12 C 1.342271 0.000000 13 C 2.487293 1.481715 0.000000 14 C 2.896544 2.546132 1.521698 0.000000 15 C 2.425122 2.817451 2.546132 1.481715 0.000000 16 H 2.185134 3.392273 3.995080 3.494875 2.137938 17 H 1.099941 2.137938 3.494875 3.995080 3.392272 18 H 2.134253 1.101438 2.190667 3.526761 3.918794 19 H 3.206772 2.122452 1.128266 2.167102 3.292872 20 H 3.679834 3.292928 2.167100 1.128265 2.122455 21 H 3.438580 3.918794 3.526761 2.190667 1.101438 22 H 3.213392 2.121141 1.125041 2.168757 3.296142 23 H 3.687371 3.296086 2.168759 1.125041 2.121136 16 17 18 19 20 16 H 0.000000 17 H 2.462061 0.000000 18 H 4.312049 2.496812 0.000000 19 H 4.752790 4.129210 2.511883 0.000000 20 H 4.129244 4.752868 4.195629 2.249686 0.000000 21 H 2.496812 4.312049 5.020062 4.195566 2.511851 22 H 4.759024 4.133502 2.501320 1.803649 2.887113 23 H 4.133468 4.758946 4.194955 2.887176 1.803650 21 22 23 21 H 0.000000 22 H 4.195019 0.000000 23 H 2.501350 2.259183 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0981749 0.5956882 0.5127904 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.9348514847 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.953717588960E-01 A.U. after 11 cycles Convg = 0.9861D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.65D-04 Max=9.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=4.00D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.09D-07 Max=9.24D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=9.91D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=9.97D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037882 0.000001303 -0.000044434 2 6 0.000259773 -0.000015184 -0.000023511 3 6 0.000259740 0.000015217 -0.000023505 4 6 0.000037879 -0.000001307 -0.000044430 5 8 -0.000121703 -0.000000008 -0.000086446 6 1 0.000039674 0.000017242 0.000023199 7 1 0.000039674 -0.000017239 0.000023205 8 8 -0.000057345 -0.000040168 -0.000037621 9 8 -0.000057354 0.000040158 -0.000037616 10 6 -0.000118674 -0.000008404 0.000095770 11 6 -0.000118681 0.000008393 0.000095773 12 6 -0.000072214 -0.000012239 0.000036687 13 6 -0.000010532 0.000005528 -0.000014089 14 6 -0.000010515 -0.000005522 -0.000014099 15 6 -0.000072212 0.000012234 0.000036668 16 1 -0.000009418 0.000002385 0.000016818 17 1 -0.000009409 -0.000002388 0.000016816 18 1 -0.000005562 -0.000000880 0.000003208 19 1 -0.000009632 -0.000001521 -0.000005433 20 1 -0.000009626 0.000001523 -0.000005436 21 1 -0.000005568 0.000000880 0.000003209 22 1 0.000006909 -0.000001720 -0.000007368 23 1 0.000006913 0.000001718 -0.000007366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259773 RMS 0.000059603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 18.04195 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359274 -1.139722 -0.231114 2 6 0 0.214071 -0.711708 -1.079827 3 6 0 0.214050 0.711644 -1.079934 4 6 0 1.359107 1.139887 -0.231225 5 8 0 2.011679 0.000142 0.280339 6 1 0 -0.115978 -1.340859 -1.911565 7 1 0 -0.116275 1.340734 -1.911582 8 8 0 1.821134 2.218691 0.105567 9 8 0 1.821460 -2.218447 0.105703 10 6 0 -2.374222 -0.693626 -0.658220 11 6 0 -2.374436 0.693310 -0.658152 12 6 0 -1.418964 1.351508 0.133834 13 6 0 -1.031057 0.761050 1.446893 14 6 0 -1.030887 -0.761167 1.446835 15 6 0 -1.418452 -1.351609 0.133645 16 1 0 -2.989363 -1.257701 -1.373958 17 1 0 -2.989732 1.257243 -1.373870 18 1 0 -1.275010 2.440259 0.035930 19 1 0 -0.020964 1.145343 1.756773 20 1 0 -0.020756 -1.145256 1.756839 21 1 0 -1.274469 -2.440381 0.035842 22 1 0 -1.761284 1.131791 2.219179 23 1 0 -1.761152 -1.132128 2.218974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488287 0.000000 3 C 2.336576 1.423351 0.000000 4 C 2.279609 2.336586 1.488238 0.000000 5 O 1.409434 2.363932 2.363905 1.409457 0.000000 6 H 2.245159 1.093871 2.239039 3.339688 3.336113 7 H 3.339742 2.239076 1.093850 2.245147 3.336149 8 O 3.406700 3.546131 2.501864 1.220948 2.233565 9 O 1.220946 2.501888 3.546115 3.406714 2.233566 10 C 3.784232 2.622469 2.975193 4.181129 4.538539 11 C 4.181262 2.975274 2.622688 3.784314 4.538639 12 C 3.749402 2.897695 2.132930 2.809933 3.690117 13 C 3.484584 3.178627 2.817372 2.944908 3.346352 14 C 2.944772 2.817159 3.178616 3.484532 3.346268 15 C 2.809574 2.132398 2.897386 3.749069 3.689789 16 H 4.497850 3.262915 3.771820 5.095435 5.415652 17 H 5.095604 3.771947 3.263172 4.497978 5.415794 18 H 4.452755 3.660215 2.539796 2.949731 4.100760 19 H 3.328403 3.398555 2.879276 2.420074 2.760974 20 H 2.420014 2.879197 3.398601 3.328408 2.760937 21 H 2.949506 2.539445 3.660041 4.452569 4.100573 22 H 4.571825 4.264265 3.868154 3.967541 4.390328 23 H 3.967373 3.867861 4.264236 4.571821 4.390284 6 7 8 9 10 6 H 0.000000 7 H 2.681593 0.000000 8 O 4.526767 2.931424 0.000000 9 O 2.931416 4.526812 4.437138 0.000000 10 C 2.662602 3.287531 5.163910 4.529063 0.000000 11 C 3.287783 2.662618 4.529112 5.164044 1.386936 12 C 3.623571 2.425044 3.354257 4.821381 2.392162 13 C 4.066280 3.528769 3.472588 4.337401 2.889927 14 C 3.528732 4.066136 4.337346 3.472490 2.498073 15 C 2.424755 3.623165 4.821073 3.353986 1.404809 16 H 2.924428 3.910952 6.116795 5.124105 1.099482 17 H 3.911229 2.924527 5.124212 6.116955 2.167233 18 H 4.408282 2.518814 3.104843 5.594331 3.392838 19 H 4.432486 3.674790 2.696642 4.175601 3.840810 20 H 3.674849 4.432446 4.175571 2.696618 3.402247 21 H 2.518619 4.408027 5.594155 3.104661 2.177689 22 H 5.087640 4.451168 4.299119 5.341061 3.462264 23 H 4.451013 5.087451 5.341091 4.298967 2.974288 11 12 13 14 15 11 C 0.000000 12 C 1.404775 0.000000 13 C 2.498093 1.491052 0.000000 14 C 2.889913 2.517532 1.522217 0.000000 15 C 2.392183 2.703117 2.517543 1.491072 0.000000 16 H 2.167247 3.398170 3.983405 3.469733 2.179323 17 H 1.099483 2.179305 3.469773 3.983395 3.398181 18 H 2.177686 1.102582 2.206824 3.507047 3.795838 19 H 3.402209 2.151938 1.124275 2.179630 3.289724 20 H 3.840874 3.289826 2.179628 1.124274 2.151951 21 H 3.392871 3.795905 3.507061 2.206806 1.102597 22 H 2.974434 2.124646 1.125658 2.171011 3.261022 23 H 3.462108 3.260881 2.171007 1.125655 2.124668 16 17 18 19 20 16 H 0.000000 17 H 2.514945 0.000000 18 H 4.312969 2.515419 0.000000 19 H 4.938369 4.315905 2.492135 0.000000 20 H 4.315919 4.938437 4.170204 2.290599 0.000000 21 H 2.515378 4.312985 4.880640 4.170167 2.492183 22 H 4.486478 3.799320 2.591356 1.800755 2.903126 23 H 3.799136 4.486317 4.214732 2.903233 1.800756 21 22 23 21 H 0.000000 22 H 4.214779 0.000000 23 H 2.591226 2.263919 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2225268 0.8831647 0.6764707 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7830611745 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513551424572E-01 A.U. after 17 cycles Convg = 0.6027D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.92D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.96D-02 Max=3.12D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.50D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.79D-03 Max=4.75D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.76D-04 Max=6.38D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.08D-05 Max=1.08D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.54D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.15D-06 Max=2.20D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.02D-07 Max=2.30D-06 LinEq1: Iter= 9 NonCon= 8 RMS=5.06D-08 Max=5.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.62D-09 Max=7.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 102.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333489 -0.000053398 -0.000186888 2 6 -0.008078527 -0.004833334 0.006991377 3 6 -0.008096505 0.004830598 0.007004019 4 6 -0.000326998 0.000053980 -0.000184726 5 8 -0.000480614 0.000001147 -0.001037992 6 1 0.000844460 0.000567357 -0.000244511 7 1 0.000841222 -0.000565600 -0.000247001 8 8 0.000204870 -0.000235576 -0.000069624 9 8 0.000205271 0.000234704 -0.000069857 10 6 -0.001898142 0.002721337 -0.001663727 11 6 -0.001901118 -0.002725841 -0.001667487 12 6 0.010385479 -0.002194142 -0.004940309 13 6 -0.000222499 0.000068007 0.000159587 14 6 -0.000220035 -0.000066670 0.000157232 15 6 0.010362789 0.002190141 -0.004929626 16 1 -0.000451851 -0.000105056 0.000559463 17 1 -0.000451151 0.000106282 0.000560147 18 1 0.000006347 -0.000086156 -0.000071785 19 1 -0.000057179 -0.000039365 0.000183361 20 1 -0.000057381 0.000039927 0.000184251 21 1 0.000010852 0.000092037 -0.000074962 22 1 -0.000142611 0.000057847 -0.000205272 23 1 -0.000143192 -0.000058226 -0.000205671 ------------------------------------------------------------------- Cartesian Forces: Max 0.010385479 RMS 0.002904401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 0.26537 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358670 -1.139702 -0.231539 2 6 0 0.201020 -0.718906 -1.067856 3 6 0 0.200974 0.718844 -1.067946 4 6 0 1.358506 1.139868 -0.231647 5 8 0 2.011105 0.000143 0.279087 6 1 0 -0.101513 -1.333883 -1.921484 7 1 0 -0.101836 1.333762 -1.921498 8 8 0 1.821443 2.218487 0.105524 9 8 0 1.821768 -2.218242 0.105659 10 6 0 -2.377191 -0.688995 -0.660800 11 6 0 -2.377401 0.688675 -0.660734 12 6 0 -1.402070 1.347781 0.125645 13 6 0 -1.031410 0.761126 1.447120 14 6 0 -1.031241 -0.761242 1.447062 15 6 0 -1.401587 -1.347885 0.125471 16 1 0 -2.999274 -1.260676 -1.364023 17 1 0 -2.999638 1.260226 -1.363929 18 1 0 -1.274768 2.439560 0.034515 19 1 0 -0.021809 1.144558 1.760478 20 1 0 -0.021603 -1.144468 1.760545 21 1 0 -1.274182 -2.439664 0.034396 22 1 0 -1.764320 1.133139 2.215359 23 1 0 -1.764186 -1.133474 2.215157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488842 0.000000 3 C 2.343935 1.437750 0.000000 4 C 2.279570 2.343942 1.488804 0.000000 5 O 1.409133 2.368058 2.368038 1.409152 0.000000 6 H 2.241820 1.094716 2.243593 3.332664 3.329458 7 H 3.332727 2.243630 1.094701 2.241828 3.329510 8 O 3.406641 3.553993 2.500376 1.221234 2.233192 9 O 1.221233 2.500394 3.553983 3.406654 2.233194 10 C 3.787355 2.610318 2.965588 4.181428 4.540423 11 C 4.181555 2.965685 2.610507 3.787438 4.540520 12 C 3.733207 2.874984 2.095225 2.791355 3.672796 13 C 3.484757 3.167726 2.801092 2.945064 3.346684 14 C 2.944929 2.800906 3.167692 3.484706 3.346601 15 C 2.791024 2.094754 2.874685 3.732903 3.672498 16 H 4.504313 3.259311 3.774619 5.102463 5.421565 17 H 5.102628 3.774763 3.259542 4.504439 5.421702 18 H 4.451618 3.656375 2.520733 2.948588 4.099699 19 H 3.330420 3.394352 2.868945 2.423603 2.763502 20 H 2.423546 2.868888 3.394382 3.330423 2.763467 21 H 2.948310 2.520354 3.656147 4.451390 4.099468 22 H 4.572328 4.251133 3.848910 3.967357 4.391658 23 H 3.967190 3.848646 4.251082 4.572323 4.391615 6 7 8 9 10 6 H 0.000000 7 H 2.667645 0.000000 8 O 4.519496 2.930965 0.000000 9 O 2.930940 4.519553 4.436729 0.000000 10 C 2.680282 3.295170 5.164226 4.534017 0.000000 11 C 3.295436 2.680272 4.534067 5.164353 1.377670 12 C 3.615730 2.425200 3.339096 4.807291 2.391195 13 C 4.074465 3.541131 3.473118 4.337832 2.890901 14 C 3.541104 4.074314 4.337778 3.473020 2.501976 15 C 2.424957 3.615338 4.807008 3.338852 1.415684 16 H 2.951803 3.928999 6.124006 5.130238 1.099240 17 H 3.929300 2.951871 5.130339 6.124164 2.163630 18 H 4.409232 2.534667 3.104905 5.593632 3.389197 19 H 4.439129 3.687702 2.699958 4.176796 3.843479 20 H 3.687764 4.439088 4.176766 2.699936 3.408689 21 H 2.534437 4.408930 5.593418 3.104676 2.182835 22 H 5.095546 4.462923 4.299660 5.342529 3.459491 23 H 4.462785 5.095349 5.342558 4.299509 2.973965 11 12 13 14 15 11 C 0.000000 12 C 1.415656 0.000000 13 C 2.501997 1.492598 0.000000 14 C 2.890884 2.516274 1.522369 0.000000 15 C 2.391215 2.695666 2.516290 1.492618 0.000000 16 H 2.163634 3.402090 3.982800 3.467678 2.186048 17 H 1.099242 2.186028 3.467710 3.982787 3.402106 18 H 2.182835 1.102947 2.207219 3.507097 3.790659 19 H 3.408652 2.149209 1.124503 2.179279 3.284708 20 H 3.843538 3.284797 2.179274 1.124501 2.149232 21 H 3.389218 3.790702 3.507105 2.207203 1.102954 22 H 2.974109 2.131713 1.125051 2.171719 3.264151 23 H 3.459336 3.264018 2.171716 1.125049 2.131722 16 17 18 19 20 16 H 0.000000 17 H 2.520902 0.000000 18 H 4.315273 2.514289 0.000000 19 H 4.940947 4.317726 2.495172 0.000000 20 H 4.317749 4.941010 4.170714 2.289026 0.000000 21 H 2.514266 4.315286 4.879224 4.170665 2.495211 22 H 4.479669 3.788596 2.588915 1.800941 2.903689 23 H 3.788424 4.479508 4.214416 2.903798 1.800942 21 22 23 21 H 0.000000 22 H 4.214470 0.000000 23 H 2.588814 2.266613 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2248006 0.8853115 0.6773995 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9882549130 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.541980313484E-01 A.U. after 14 cycles Convg = 0.3842D-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=4.85D-04 Max=6.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.37D-05 Max=9.59D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.25D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.00D-06 Max=2.04D-05 LinEq1: Iter= 8 NonCon= 52 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 -0.000738020 -0.000084114 -0.000304293 2 6 -0.016046492 -0.008515467 0.014376196 3 6 -0.016052018 0.008513849 0.014379892 4 6 -0.000738197 0.000084270 -0.000302897 5 8 -0.000929055 0.000000437 -0.002170143 6 1 0.001485332 0.000923288 -0.000663311 7 1 0.001484820 -0.000922821 -0.000663457 8 8 0.000501024 -0.000438203 -0.000142088 9 8 0.000500511 0.000438781 -0.000142092 10 6 -0.003304960 0.004533478 -0.002931893 11 6 -0.003302197 -0.004536046 -0.002932614 12 6 0.020283513 -0.004685748 -0.010332111 13 6 -0.000352795 0.000094915 0.000175683 14 6 -0.000353750 -0.000094941 0.000175667 15 6 0.020276997 0.004689215 -0.010330005 16 1 -0.000972042 -0.000271777 0.001100499 17 1 -0.000971960 0.000271451 0.001100792 18 1 0.000036543 -0.000166753 -0.000154343 19 1 -0.000103979 -0.000089322 0.000396637 20 1 -0.000104071 0.000089249 0.000396424 21 1 0.000036577 0.000166187 -0.000154386 22 1 -0.000317966 0.000144775 -0.000439162 23 1 -0.000317815 -0.000144703 -0.000438995 ------------------------------------------------------------------- Cartesian Forces: Max 0.020283513 RMS 0.005715992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.53066 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358005 -1.139724 -0.231731 2 6 0 0.187762 -0.725716 -1.055688 3 6 0 0.187714 0.725651 -1.055776 4 6 0 1.357840 1.139889 -0.231838 5 8 0 2.010551 0.000143 0.277700 6 1 0 -0.088111 -1.326302 -1.929748 7 1 0 -0.088439 1.326186 -1.929764 8 8 0 1.821785 2.218236 0.105427 9 8 0 1.822110 -2.217991 0.105563 10 6 0 -2.379866 -0.685187 -0.663166 11 6 0 -2.380074 0.684865 -0.663100 12 6 0 -1.385248 1.343851 0.117016 13 6 0 -1.031679 0.761188 1.447169 14 6 0 -1.031510 -0.761304 1.447111 15 6 0 -1.384768 -1.343953 0.116844 16 1 0 -3.009401 -1.263818 -1.353448 17 1 0 -3.009765 1.263364 -1.353352 18 1 0 -1.274237 2.438438 0.032965 19 1 0 -0.022773 1.143713 1.764436 20 1 0 -0.022567 -1.143624 1.764500 21 1 0 -1.273655 -2.438543 0.032850 22 1 0 -1.767625 1.134661 2.210875 23 1 0 -1.767491 -1.134995 2.210674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489891 0.000000 3 C 2.351224 1.451367 0.000000 4 C 2.279613 2.351232 1.489853 0.000000 5 O 1.408769 2.372204 2.372183 1.408787 0.000000 6 H 2.238153 1.095807 2.247314 3.325023 3.322148 7 H 3.325091 2.247354 1.095791 2.238165 3.322205 8 O 3.406561 3.561610 2.499278 1.221402 2.232766 9 O 1.221401 2.499296 3.561599 3.406574 2.232769 10 C 3.790042 2.597774 2.955854 4.181793 4.542099 11 C 4.181918 2.955950 2.597959 3.790123 4.542195 12 C 3.716881 2.851789 2.057139 2.772694 3.655519 13 C 3.484647 3.156297 2.784406 2.944874 3.346941 14 C 2.944740 2.784222 3.156262 3.484595 3.346858 15 C 2.772367 2.056671 2.851490 3.716578 3.655223 16 H 4.510862 3.255774 3.777319 5.109659 5.427536 17 H 5.109822 3.777463 3.256003 4.510988 5.427673 18 H 4.449944 3.651640 2.501259 2.946893 4.098171 19 H 3.332463 3.390012 2.858789 2.427182 2.766322 20 H 2.427124 2.858731 3.390039 3.332465 2.766288 21 H 2.946620 2.500886 3.651415 4.449720 4.097945 22 H 4.572604 4.237331 3.829053 3.966788 4.393053 23 H 3.966621 3.828791 4.237278 4.572598 4.393009 6 7 8 9 10 6 H 0.000000 7 H 2.652489 0.000000 8 O 4.511474 2.930309 0.000000 9 O 2.930281 4.511534 4.436226 0.000000 10 C 2.695811 3.301596 5.164733 4.538396 0.000000 11 C 3.301860 2.695797 4.538445 5.164859 1.370052 12 C 3.605763 2.423084 3.324115 4.793119 2.390595 13 C 4.080626 3.551423 3.473546 4.338148 2.891907 14 C 3.551395 4.080476 4.338095 3.473447 2.505419 15 C 2.422843 3.605373 4.792838 3.323874 1.425695 16 H 2.978247 3.946173 6.131343 5.136405 1.098916 17 H 3.946475 2.978313 5.136506 6.131499 2.161014 18 H 4.408221 2.548633 3.104689 5.592403 3.385860 19 H 4.444349 3.699286 2.703572 4.178098 3.846299 20 H 3.699343 4.444310 4.178069 2.703548 3.414760 21 H 2.548408 4.407922 5.592192 3.104464 2.186869 22 H 5.101163 4.472275 4.300106 5.344045 3.456413 23 H 4.472137 5.100966 5.344074 4.299954 2.972589 11 12 13 14 15 11 C 0.000000 12 C 1.425666 0.000000 13 C 2.505440 1.494595 0.000000 14 C 2.891889 2.515146 1.522492 0.000000 15 C 2.390616 2.687804 2.515165 1.494618 0.000000 16 H 2.161018 3.405888 3.981895 3.465213 2.192626 17 H 1.098918 2.192605 3.465245 3.981880 3.405905 18 H 2.186870 1.103408 2.207255 3.506719 3.784935 19 H 3.414724 2.147180 1.124667 2.178838 3.279950 20 H 3.846355 3.280035 2.178833 1.124664 2.147206 21 H 3.385880 3.784976 3.506727 2.207238 1.103417 22 H 2.972733 2.138742 1.124431 2.172529 3.267273 23 H 3.456259 3.267138 2.172526 1.124429 2.138753 16 17 18 19 20 16 H 0.000000 17 H 2.527182 0.000000 18 H 4.317365 2.512913 0.000000 19 H 4.943415 4.319379 2.498092 0.000000 20 H 4.319400 4.943475 4.170858 2.287337 0.000000 21 H 2.512889 4.317377 4.876981 4.170810 2.498130 22 H 4.472035 3.776663 2.585838 1.801083 2.904317 23 H 3.776493 4.471873 4.213685 2.904424 1.801084 21 22 23 21 H 0.000000 22 H 4.213738 0.000000 23 H 2.585736 2.269656 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272449 0.8875495 0.6783399 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2157777533 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.587168207817E-01 A.U. after 13 cycles Convg = 0.8988D-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=8.25D-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=6.19D-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=2.28D-07 Max=1.39D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.96D-08 Max=4.44D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.43D-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 -0.001216579 -0.000110754 -0.000073346 2 6 -0.022612458 -0.011023136 0.020548239 3 6 -0.022612865 0.011019305 0.020547202 4 6 -0.001216974 0.000110783 -0.000072218 5 8 -0.001228236 0.000000388 -0.003321517 6 1 0.001849335 0.001248564 -0.000816360 7 1 0.001849286 -0.001248016 -0.000816981 8 8 0.000807938 -0.000653615 -0.000299804 9 8 0.000807619 0.000654233 -0.000299813 10 6 -0.004099763 0.005245078 -0.003700425 11 6 -0.004097193 -0.005247966 -0.003700794 12 6 0.028176688 -0.006914768 -0.015134333 13 6 -0.000343618 0.000100846 -0.000100903 14 6 -0.000344528 -0.000101337 -0.000101895 15 6 0.028175839 0.006921136 -0.015136702 16 1 -0.001403473 -0.000423213 0.001590156 17 1 -0.001403600 0.000422637 0.001590319 18 1 0.000100665 -0.000246694 -0.000234319 19 1 -0.000155977 -0.000126602 0.000588253 20 1 -0.000156124 0.000126427 0.000587996 21 1 0.000099723 0.000246739 -0.000233749 22 1 -0.000487942 0.000227932 -0.000704468 23 1 -0.000487763 -0.000227967 -0.000704539 ------------------------------------------------------------------- Cartesian Forces: Max 0.028176688 RMS 0.007993782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 0.79595 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357201 -1.139772 -0.231653 2 6 0 0.174333 -0.731992 -1.043283 3 6 0 0.174286 0.731925 -1.043373 4 6 0 1.357036 1.139938 -0.231759 5 8 0 2.010028 0.000143 0.276150 6 1 0 -0.076163 -1.318290 -1.936100 7 1 0 -0.076490 1.318177 -1.936121 8 8 0 1.822170 2.217939 0.105266 9 8 0 1.822496 -2.217694 0.105402 10 6 0 -2.382177 -0.682182 -0.665259 11 6 0 -2.382384 0.681858 -0.665193 12 6 0 -1.368542 1.339665 0.107901 13 6 0 -1.031835 0.761234 1.446977 14 6 0 -1.031667 -0.761351 1.446918 15 6 0 -1.368062 -1.339763 0.107726 16 1 0 -3.019626 -1.267106 -1.342264 17 1 0 -3.019992 1.266648 -1.342166 18 1 0 -1.273232 2.436877 0.031184 19 1 0 -0.023886 1.142868 1.768682 20 1 0 -0.023682 -1.142780 1.768745 21 1 0 -1.272658 -2.436982 0.031072 22 1 0 -1.771276 1.136355 2.205570 23 1 0 -1.771140 -1.136690 2.205368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491376 0.000000 3 C 2.358268 1.463917 0.000000 4 C 2.279710 2.358278 1.491338 0.000000 5 O 1.408351 2.376278 2.376256 1.408369 0.000000 6 H 2.234176 1.097095 2.250127 3.316884 3.314289 7 H 3.316956 2.250170 1.097078 2.234192 3.314350 8 O 3.406455 3.568841 2.498626 1.221484 2.232289 9 O 1.221483 2.498645 3.568828 3.406468 2.232291 10 C 3.792143 2.584788 2.945873 4.182075 4.543488 11 C 4.182199 2.945967 2.584973 3.792224 4.543582 12 C 3.700349 2.827977 2.018687 2.753913 3.638318 13 C 3.484124 3.144195 2.767206 2.944194 3.347092 14 C 2.944061 2.767020 3.144160 3.484072 3.347010 15 C 2.753585 2.018214 2.827677 3.700044 3.638022 16 H 4.517332 3.252248 3.779753 5.116860 5.433471 17 H 5.117022 3.779895 3.252479 4.517459 5.433607 18 H 4.447548 3.645772 2.481298 2.944402 4.096032 19 H 3.334544 3.385489 2.848824 2.430786 2.769527 20 H 2.430728 2.848764 3.385516 3.334546 2.769492 21 H 2.944136 2.480930 3.645552 4.447328 4.095811 22 H 4.572546 4.222696 3.808465 3.965719 4.394531 23 H 3.965552 3.808199 4.222644 4.572539 4.394485 6 7 8 9 10 6 H 0.000000 7 H 2.636467 0.000000 8 O 4.502862 2.929462 0.000000 9 O 2.929431 4.502927 4.435634 0.000000 10 C 2.708758 3.306467 5.165361 4.542135 0.000000 11 C 3.306728 2.708746 4.542183 5.165484 1.364040 12 C 3.593454 2.418241 3.309383 4.778863 2.390209 13 C 4.084476 3.559245 3.473835 4.338323 2.892821 14 C 3.559211 4.084331 4.338270 3.473737 2.508274 15 C 2.417993 3.593065 4.778581 3.309143 1.434694 16 H 3.003205 3.962122 6.138720 5.142519 1.098550 17 H 3.962422 3.003272 5.142622 6.138875 2.159386 18 H 4.405049 2.560073 3.104020 5.590534 3.382798 19 H 4.448083 3.709322 2.707519 4.179594 3.849209 20 H 3.709372 4.448048 4.179566 2.707494 3.420384 21 H 2.559852 4.404757 5.590327 3.103803 2.189801 22 H 5.104128 4.478724 4.300461 5.345610 3.452816 23 H 4.478581 5.103934 5.345638 4.300308 2.969923 11 12 13 14 15 11 C 0.000000 12 C 1.434664 0.000000 13 C 2.508295 1.497023 0.000000 14 C 2.892802 2.514105 1.522585 0.000000 15 C 2.390231 2.679428 2.514126 1.497050 0.000000 16 H 2.159389 3.409445 3.980621 3.462269 2.198958 17 H 1.098552 2.198935 3.462302 3.980604 3.409463 18 H 2.189806 1.104012 2.206926 3.505898 3.778606 19 H 3.420350 2.145932 1.124767 2.178349 3.275521 20 H 3.849264 3.275605 2.178343 1.124764 2.145960 21 H 3.382815 3.778645 3.505905 2.206906 1.104023 22 H 2.970068 2.145634 1.123811 2.173445 3.270274 23 H 3.452659 3.270136 2.173441 1.123809 2.145650 16 17 18 19 20 16 H 0.000000 17 H 2.533754 0.000000 18 H 4.319229 2.511314 0.000000 19 H 4.945747 4.320805 2.500845 0.000000 20 H 4.320823 4.945805 4.170664 2.285647 0.000000 21 H 2.511286 4.319240 4.873859 4.170616 2.500881 22 H 4.463421 3.763337 2.582123 1.801190 2.905057 23 H 3.763165 4.463257 4.212525 2.905163 1.801191 21 22 23 21 H 0.000000 22 H 4.212576 0.000000 23 H 2.582016 2.273045 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2299243 0.8899148 0.6793103 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4722275482 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.645295266879E-01 A.U. after 13 cycles Convg = 0.7028D-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=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.31D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.41D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.56D-03 Max=1.46D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.71D-04 Max=2.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=5.22D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.02D-06 Max=7.89D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.23D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 33 RMS=1.61D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.45D-08 Max=2.12D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=2.14D-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 -0.001822706 -0.000141678 0.000460453 2 6 -0.027634607 -0.012271286 0.025442087 3 6 -0.027631494 0.012265666 0.025437213 4 6 -0.001822822 0.000141461 0.000461210 5 8 -0.001382125 0.000000347 -0.004462915 6 1 0.001945559 0.001512659 -0.000737520 7 1 0.001945904 -0.001512206 -0.000738520 8 8 0.001106020 -0.000882893 -0.000541414 9 8 0.001105964 0.000883481 -0.000541451 10 6 -0.004269425 0.005063848 -0.003953113 11 6 -0.004267689 -0.005066862 -0.003953140 12 6 0.033909403 -0.008852583 -0.019208767 13 6 -0.000183566 0.000087596 -0.000664458 14 6 -0.000184097 -0.000088291 -0.000666559 15 6 0.033912368 0.008861762 -0.019214373 16 1 -0.001715066 -0.000544131 0.002006892 17 1 -0.001715333 0.000543353 0.002007035 18 1 0.000216976 -0.000350058 -0.000328895 19 1 -0.000212519 -0.000145174 0.000756551 20 1 -0.000212730 0.000144928 0.000756274 21 1 0.000215680 0.000350236 -0.000328135 22 1 -0.000651926 0.000302654 -0.000994044 23 1 -0.000651769 -0.000302829 -0.000994412 ------------------------------------------------------------------- Cartesian Forces: Max 0.033912368 RMS 0.009708533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.06124 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356209 -1.139835 -0.231288 2 6 0 0.160796 -0.737719 -1.030649 3 6 0 0.160751 0.737649 -1.030741 4 6 0 1.356044 1.140000 -0.231394 5 8 0 2.009545 0.000143 0.274432 6 1 0 -0.065894 -1.310019 -1.940496 7 1 0 -0.066218 1.309908 -1.940523 8 8 0 1.822599 2.217601 0.105032 9 8 0 1.822924 -2.217356 0.105168 10 6 0 -2.384114 -0.679860 -0.667070 11 6 0 -2.384320 0.679534 -0.667004 12 6 0 -1.351995 1.335237 0.098349 13 6 0 -1.031868 0.761266 1.446503 14 6 0 -1.031699 -0.761383 1.446443 15 6 0 -1.351512 -1.335330 0.098171 16 1 0 -3.029786 -1.270493 -1.330560 17 1 0 -3.030154 1.270029 -1.330462 18 1 0 -1.271627 2.434882 0.029097 19 1 0 -0.025165 1.142085 1.773188 20 1 0 -0.024962 -1.141999 1.773249 21 1 0 -1.271060 -2.434986 0.028989 22 1 0 -1.775282 1.138186 2.199400 23 1 0 -1.775145 -1.138523 2.199195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493214 0.000000 3 C 2.364993 1.475368 0.000000 4 C 2.279836 2.365006 1.493174 0.000000 5 O 1.407888 2.380241 2.380217 1.407905 0.000000 6 H 2.229962 1.098516 2.252102 3.308403 3.306036 7 H 3.308478 2.252151 1.098498 2.229982 3.306100 8 O 3.406319 3.575650 2.498395 1.221507 2.231763 9 O 1.221506 2.498414 3.575635 3.406331 2.231766 10 C 3.793613 2.571402 2.935630 4.182163 4.544565 11 C 4.182286 2.935722 2.571589 3.793694 4.544659 12 C 3.683614 2.803626 1.979989 2.735018 3.621247 13 C 3.483113 3.131403 2.749480 2.942941 3.347125 14 C 2.942807 2.749289 3.131370 3.483061 3.347043 15 C 2.734688 1.979507 2.803324 3.683305 3.620947 16 H 4.523541 3.248632 3.781805 5.123880 5.439243 17 H 5.124042 3.781945 3.248867 4.523670 5.439380 18 H 4.444314 3.638722 2.460806 2.940957 4.093193 19 H 3.336656 3.380790 2.839041 2.434356 2.773147 20 H 2.434298 2.838977 3.380818 3.336659 2.773114 21 H 2.940698 2.460439 3.638506 4.444098 4.092977 22 H 4.572074 4.207212 3.787145 3.964084 4.396084 23 H 3.963915 3.786872 4.207161 4.572064 4.396038 6 7 8 9 10 6 H 0.000000 7 H 2.619927 0.000000 8 O 4.493850 2.928452 0.000000 9 O 2.928418 4.493918 4.434957 0.000000 10 C 2.718981 3.309607 5.166029 4.545263 0.000000 11 C 3.309864 2.718974 4.545312 5.166152 1.359393 12 C 3.578871 2.410573 3.294944 4.764564 2.389927 13 C 4.085962 3.564468 3.473966 4.338341 2.893545 14 C 3.564427 4.085822 4.338289 3.473867 2.510500 15 C 2.410315 3.578482 4.764278 3.294703 1.442741 16 H 3.026259 3.976589 6.146004 5.148462 1.098161 17 H 3.976887 3.026331 5.148567 6.146158 2.158593 18 H 4.399701 2.568653 3.102775 5.587965 3.379925 19 H 4.450384 3.717727 2.711772 4.181336 3.852140 20 H 3.717769 4.450354 4.181309 2.711747 3.425541 21 H 2.568433 4.399415 5.587761 3.102564 2.191770 22 H 5.104356 4.482114 4.300728 5.347201 3.448567 23 H 4.481963 5.104166 5.347228 4.300574 2.965921 11 12 13 14 15 11 C 0.000000 12 C 1.442709 0.000000 13 C 2.510522 1.499815 0.000000 14 C 2.893524 2.513118 1.522648 0.000000 15 C 2.389950 2.670566 2.513142 1.499844 0.000000 16 H 2.158595 3.412710 3.978919 3.458799 2.205012 17 H 1.098163 2.204988 3.458833 3.978901 3.412730 18 H 2.191778 1.104751 2.206245 3.504646 3.771691 19 H 3.425508 2.145430 1.124810 2.177858 3.271462 20 H 3.852193 3.271545 2.177852 1.124807 2.145460 21 H 3.379939 3.771729 3.504652 2.206222 1.104764 22 H 2.966068 2.152305 1.123204 2.174447 3.273075 23 H 3.448408 3.272934 2.174443 1.123201 2.152324 16 17 18 19 20 16 H 0.000000 17 H 2.540522 0.000000 18 H 4.320832 2.509522 0.000000 19 H 4.947881 4.321917 2.503367 0.000000 20 H 4.321933 4.947937 4.170170 2.284084 0.000000 21 H 2.509489 4.320840 4.869868 4.170123 2.503401 22 H 4.453776 3.748601 2.577849 1.801273 2.905937 23 H 3.748427 4.453610 4.210947 2.906043 1.801273 21 22 23 21 H 0.000000 22 H 4.210995 0.000000 23 H 2.577733 2.276708 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2328595 0.8924191 0.6803176 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7598308033 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.713096759635E-01 A.U. after 13 cycles Convg = 0.4462D-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=3.79D+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=4.61D-05 LinEq1: Iter= 7 NonCon= 68 RMS=9.86D-07 Max=7.89D-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 -0.002541962 -0.000165296 0.001182520 2 6 -0.031429238 -0.012662048 0.029354662 3 6 -0.031423640 0.012655077 0.029346820 4 6 -0.002541760 0.000164809 0.001182870 5 8 -0.001427871 0.000000291 -0.005563969 6 1 0.001849538 0.001708589 -0.000516506 7 1 0.001850211 -0.001708305 -0.000517797 8 8 0.001382174 -0.001110037 -0.000841600 9 8 0.001382367 0.001110559 -0.000841673 10 6 -0.004019622 0.004459091 -0.003852983 11 6 -0.004018849 -0.004462096 -0.003852598 12 6 0.038017807 -0.010527490 -0.022624508 13 6 0.000076717 0.000063843 -0.001435121 14 6 0.000076611 -0.000064624 -0.001438272 15 6 0.038023351 0.010538884 -0.022632412 16 1 -0.001920656 -0.000635813 0.002353968 17 1 -0.001921060 0.000634877 0.002354119 18 1 0.000370507 -0.000462580 -0.000436217 19 1 -0.000271887 -0.000145207 0.000898919 20 1 -0.000272139 0.000144893 0.000898642 21 1 0.000369107 0.000462901 -0.000435425 22 1 -0.000804925 0.000364649 -0.001291394 23 1 -0.000804781 -0.000364964 -0.001292045 ------------------------------------------------------------------- Cartesian Forces: Max 0.038023351 RMS 0.011006228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.32653 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.355003 -1.139903 -0.230636 2 6 0 0.147212 -0.742931 -1.017806 3 6 0 0.147170 0.742859 -1.017903 4 6 0 1.354838 1.140068 -0.230742 5 8 0 2.009106 0.000143 0.272550 6 1 0 -0.057379 -1.301646 -1.943032 7 1 0 -0.057700 1.301536 -1.943066 8 8 0 1.823065 2.217226 0.104721 9 8 0 1.823391 -2.216980 0.104857 10 6 0 -2.385695 -0.678079 -0.668610 11 6 0 -2.385901 0.677752 -0.668544 12 6 0 -1.335630 1.330597 0.088434 13 6 0 -1.031776 0.761284 1.445730 14 6 0 -1.031608 -0.761401 1.445668 15 6 0 -1.335145 -1.330684 0.088252 16 1 0 -3.039735 -1.273929 -1.318433 17 1 0 -3.040105 1.273461 -1.318334 18 1 0 -1.269382 2.432494 0.026671 19 1 0 -0.026613 1.141415 1.777892 20 1 0 -0.026411 -1.141331 1.777952 21 1 0 -1.268822 -2.432596 0.026567 22 1 0 -1.779615 1.140110 2.192384 23 1 0 -1.779478 -1.140449 2.192175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495320 0.000000 3 C 2.371380 1.485790 0.000000 4 C 2.279972 2.371396 1.495280 0.000000 5 O 1.407392 2.384077 2.384051 1.407408 0.000000 6 H 2.225598 1.100028 2.253376 3.299737 3.297547 7 H 3.299814 2.253429 1.100009 2.225621 3.297614 8 O 3.406151 3.582050 2.498533 1.221491 2.231195 9 O 1.221489 2.498552 3.582031 3.406162 2.231198 10 C 3.794460 2.557687 2.925145 4.181983 4.545332 11 C 4.182105 2.925233 2.557878 3.794541 4.545426 12 C 3.666699 2.778868 1.941163 2.716026 3.604340 13 C 3.481584 3.117962 2.731252 2.941082 3.347036 14 C 2.940947 2.731055 3.117931 3.481531 3.346953 15 C 2.715692 1.940671 2.778564 3.666386 3.604037 16 H 4.529348 3.244837 3.783400 5.130568 5.444748 17 H 5.130730 3.783537 3.245076 4.529479 5.444886 18 H 4.440228 3.630564 2.439799 2.936521 4.089654 19 H 3.338781 3.375930 2.829402 2.437831 2.777177 20 H 2.437772 2.829334 3.375960 3.338785 2.777144 21 H 2.936267 2.439433 3.630353 4.440015 4.089442 22 H 4.571140 4.190922 3.765136 3.961860 4.397692 23 H 3.961689 3.764855 4.190873 4.571129 4.397645 6 7 8 9 10 6 H 0.000000 7 H 2.603182 0.000000 8 O 4.484621 2.927319 0.000000 9 O 2.927282 4.484690 4.434206 0.000000 10 C 2.726544 3.310993 5.166671 4.547842 0.000000 11 C 3.311246 2.726543 4.547891 5.166794 1.355831 12 C 3.562229 2.400196 3.280813 4.750261 2.389671 13 C 4.085196 3.567160 3.473930 4.338199 2.894010 14 C 3.567109 4.085061 4.338146 3.473831 2.512104 15 C 2.399926 3.561840 4.749972 3.280571 1.449961 16 H 3.047185 3.989451 6.153077 5.154133 1.097759 17 H 3.989747 3.047264 5.154242 6.153230 2.158449 18 H 4.392320 2.574315 3.100913 5.584708 3.377164 19 H 4.451378 3.724531 2.716280 4.183346 3.855023 20 H 3.724564 4.451354 4.183320 2.716254 3.430231 21 H 2.574094 4.392040 5.584507 3.100709 2.192945 22 H 5.101954 4.482521 4.300909 5.348783 3.443607 23 H 4.482359 5.101767 5.348809 4.300753 2.960637 11 12 13 14 15 11 C 0.000000 12 C 1.449927 0.000000 13 C 2.512127 1.502896 0.000000 14 C 2.893987 2.512164 1.522684 0.000000 15 C 2.389695 2.661281 2.512192 1.502929 0.000000 16 H 2.158452 3.415670 3.976755 3.454781 2.210794 17 H 1.097761 2.210768 3.454817 3.976737 3.415691 18 H 2.192957 1.105614 2.205250 3.503007 3.764257 19 H 3.430200 2.145597 1.124804 2.177406 3.267785 20 H 3.855074 3.267867 2.177400 1.124802 2.145629 21 H 3.377175 3.764294 3.503010 2.205224 1.105628 22 H 2.960788 2.158706 1.122616 2.175510 3.275630 23 H 3.443445 3.275484 2.175506 1.122613 2.158729 16 17 18 19 20 16 H 0.000000 17 H 2.547390 0.000000 18 H 4.322155 2.507560 0.000000 19 H 4.949750 4.322637 2.505621 0.000000 20 H 4.322650 4.949804 4.169435 2.282746 0.000000 21 H 2.507522 4.322160 4.865090 4.169386 2.505653 22 H 4.443121 3.732527 2.573112 1.801339 2.906966 23 H 3.732349 4.442951 4.208982 2.907073 1.801339 21 22 23 21 H 0.000000 22 H 4.209027 0.000000 23 H 2.572989 2.280559 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2360482 0.8950615 0.6813636 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0783608730 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.788311720264E-01 A.U. after 13 cycles Convg = 0.3286D-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=5.33D-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=3.39D-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 -0.003332170 -0.000175584 0.001997143 2 6 -0.034322906 -0.012595222 0.032559857 3 6 -0.034316133 0.012587501 0.032550183 4 6 -0.003331714 0.000174835 0.001997126 5 8 -0.001406127 0.000000228 -0.006606295 6 1 0.001639062 0.001845939 -0.000228557 7 1 0.001639976 -0.001845842 -0.000230041 8 8 0.001627124 -0.001324400 -0.001176680 9 8 0.001627544 0.001324826 -0.001176779 10 6 -0.003546613 0.003756993 -0.003558295 11 6 -0.003546743 -0.003759919 -0.003557472 12 6 0.041024432 -0.011959402 -0.025474470 13 6 0.000385964 0.000036002 -0.002329746 14 6 0.000386259 -0.000036805 -0.002333778 15 6 0.041031056 0.011972277 -0.025483505 16 1 -0.002043753 -0.000704006 0.002643155 17 1 -0.002044289 0.000702945 0.002643330 18 1 0.000540407 -0.000572232 -0.000549194 19 1 -0.000332062 -0.000129903 0.001014604 20 1 -0.000332346 0.000129523 0.001014314 21 1 0.000539028 0.000572684 -0.000548448 22 1 -0.000943070 0.000412754 -0.001582779 23 1 -0.000942928 -0.000413194 -0.001583672 ------------------------------------------------------------------- Cartesian Forces: Max 0.041031056 RMS 0.012019257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.59184 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353576 -1.139971 -0.229711 2 6 0 0.133634 -0.747695 -1.004780 3 6 0 0.133593 0.747619 -1.004880 4 6 0 1.353411 1.140135 -0.229817 5 8 0 2.008711 0.000143 0.270513 6 1 0 -0.050559 -1.293285 -1.943899 7 1 0 -0.050875 1.293176 -1.943940 8 8 0 1.823563 2.216817 0.104334 9 8 0 1.823889 -2.216571 0.104469 10 6 0 -2.386952 -0.676710 -0.669901 11 6 0 -2.387158 0.676382 -0.669835 12 6 0 -1.319458 1.325784 0.078232 13 6 0 -1.031568 0.761289 1.444656 14 6 0 -1.031399 -0.761407 1.444593 15 6 0 -1.318970 -1.325867 0.078047 16 1 0 -3.049372 -1.277381 -1.305963 17 1 0 -3.049745 1.276908 -1.305864 18 1 0 -1.266523 2.429771 0.023906 19 1 0 -0.028228 1.140889 1.782730 20 1 0 -0.028028 -1.140807 1.782789 21 1 0 -1.265969 -2.429871 0.023806 22 1 0 -1.784232 1.142087 2.184579 23 1 0 -1.784093 -1.142428 2.184366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497622 0.000000 3 C 2.377444 1.495313 0.000000 4 C 2.280106 2.377462 1.497581 0.000000 5 O 1.406871 2.387791 2.387763 1.406886 0.000000 6 H 2.221157 1.101608 2.254098 3.291010 3.288946 7 H 3.291089 2.254155 1.101587 2.221184 3.289016 8 O 3.405950 3.588081 2.498979 1.221451 2.230591 9 O 1.221450 2.498998 3.588060 3.405962 2.230595 10 C 3.794724 2.543725 2.914460 4.181498 4.545807 11 C 4.181619 2.914546 2.543918 3.794805 4.545901 12 C 3.649642 2.753853 1.902306 2.696959 3.587618 13 C 3.479541 3.103943 2.712566 2.938624 3.346827 14 C 2.938488 2.712363 3.103914 3.479487 3.346744 15 C 2.696623 1.901803 2.753546 3.649325 3.587312 16 H 4.534661 3.240803 3.784514 5.136826 5.449913 17 H 5.136988 3.784649 3.241046 4.534795 5.450052 18 H 4.435346 3.621453 2.418339 2.931142 4.085470 19 H 3.340902 3.370929 2.819862 2.441163 2.781587 20 H 2.441103 2.819789 3.370960 3.340906 2.781556 21 H 2.930893 2.417973 3.621245 4.435135 4.085262 22 H 4.569729 4.173906 3.742500 3.959055 4.399329 23 H 3.958881 3.742211 4.173858 4.569717 4.399280 6 7 8 9 10 6 H 0.000000 7 H 2.586461 0.000000 8 O 4.475311 2.926099 0.000000 9 O 2.926059 4.475382 4.433388 0.000000 10 C 2.731660 3.310722 5.167241 4.549945 0.000000 11 C 3.310971 2.731666 4.549994 5.167363 1.353093 12 C 3.543818 2.387372 3.266987 4.735990 2.389400 13 C 4.082396 3.567527 3.473730 4.337901 2.894177 14 C 3.567466 4.082266 4.337848 3.473630 2.513122 15 C 2.387089 3.543428 4.735696 3.266744 1.456508 16 H 3.065957 4.000720 6.159858 5.159464 1.097352 17 H 4.001012 3.066044 5.159575 6.160011 2.158789 18 H 4.383146 2.577221 3.098459 5.580827 3.374457 19 H 4.451232 3.729849 2.720986 4.185623 3.857804 20 H 3.729874 4.451213 4.185599 2.720960 3.434472 21 H 2.576997 4.382871 5.580628 3.098262 2.193491 22 H 5.097155 4.480181 4.301005 5.350325 3.437929 23 H 4.480008 5.096972 5.350350 4.300847 2.954179 11 12 13 14 15 11 C 0.000000 12 C 1.456472 0.000000 13 C 2.513147 1.506203 0.000000 14 C 2.894153 2.511232 1.522697 0.000000 15 C 2.389426 2.651651 2.511263 1.506240 0.000000 16 H 2.158791 3.418343 3.974119 3.450218 2.216332 17 H 1.097354 2.216304 3.450255 3.974099 3.418366 18 H 2.193507 1.106590 2.203989 3.501036 3.756395 19 H 3.434442 2.146339 1.124758 2.177021 3.264482 20 H 3.857854 3.264564 2.177015 1.124755 2.146375 21 H 3.374465 3.756431 3.501038 2.203958 1.106606 22 H 2.954332 2.164822 1.122050 2.176609 3.277917 23 H 3.437764 3.277767 2.176604 1.122047 2.164848 16 17 18 19 20 16 H 0.000000 17 H 2.554289 0.000000 18 H 4.323203 2.505446 0.000000 19 H 4.951300 4.322902 2.507599 0.000000 20 H 4.322911 4.951353 4.168521 2.281696 0.000000 21 H 2.505403 4.323203 4.859642 4.168471 2.507630 22 H 4.431512 3.715225 2.568007 1.801397 2.908142 23 H 3.715043 4.431339 4.206670 2.908249 1.801397 21 22 23 21 H 0.000000 22 H 4.206712 0.000000 23 H 2.567875 2.284515 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2394723 0.8978329 0.6824454 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4259322009 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.869373484911E-01 A.U. after 12 cycles Convg = 0.9602D-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=6.61D-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 92.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004149048 -0.000173559 0.002840474 2 6 -0.036507271 -0.012313651 0.035204777 3 6 -0.036501237 0.012306075 0.035194934 4 6 -0.004148492 0.000172595 0.002840192 5 8 -0.001350123 0.000000173 -0.007581505 6 1 0.001373461 0.001938772 0.000077659 7 1 0.001374517 -0.001938844 0.000076095 8 8 0.001836194 -0.001521172 -0.001528852 9 8 0.001836806 0.001521485 -0.001528955 10 6 -0.002974752 0.003105079 -0.003170079 11 6 -0.002975619 -0.003107897 -0.003168835 12 6 0.043233660 -0.013149859 -0.027810643 13 6 0.000708018 0.000007422 -0.003280634 14 6 0.000708631 -0.000008214 -0.003285283 15 6 0.043239182 0.013163195 -0.027819158 16 1 -0.002105139 -0.000754660 0.002885774 17 1 -0.002105799 0.000753501 0.002885993 18 1 0.000710132 -0.000671707 -0.000661152 19 1 -0.000391439 -0.000103396 0.001104903 20 1 -0.000391745 0.000102950 0.001104580 21 1 0.000708819 0.000672251 -0.000660474 22 1 -0.001064457 0.000447855 -0.001859373 23 1 -0.001064300 -0.000448394 -0.001860441 ------------------------------------------------------------------- Cartesian Forces: Max 0.043239182 RMS 0.012818282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.85714 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351930 -1.140033 -0.228530 2 6 0 0.120102 -0.752081 -0.991591 3 6 0 0.120063 0.752002 -0.991695 4 6 0 1.351766 1.140197 -0.228637 5 8 0 2.008354 0.000143 0.268330 6 1 0 -0.045279 -1.284993 -1.943325 7 1 0 -0.045590 1.284883 -1.943373 8 8 0 1.824086 2.216379 0.103870 9 8 0 1.824412 -2.216133 0.104006 10 6 0 -2.387924 -0.675648 -0.670972 11 6 0 -2.388130 0.675319 -0.670905 12 6 0 -1.303476 1.320841 0.067816 13 6 0 -1.031255 0.761285 1.443293 14 6 0 -1.031086 -0.761403 1.443228 15 6 0 -1.302987 -1.320919 0.067628 16 1 0 -3.058648 -1.280834 -1.293193 17 1 0 -3.059024 1.280355 -1.293092 18 1 0 -1.263110 2.426776 0.020820 19 1 0 -0.030008 1.140523 1.787652 20 1 0 -0.029809 -1.140442 1.787709 21 1 0 -1.262561 -2.426873 0.020722 22 1 0 -1.789091 1.144086 2.176045 23 1 0 -1.788952 -1.144430 2.175827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500057 0.000000 3 C 2.383215 1.504083 0.000000 4 C 2.280230 2.383236 1.500015 0.000000 5 O 1.406330 2.391388 2.391359 1.406345 0.000000 6 H 2.216693 1.103243 2.254393 3.282292 3.280305 7 H 3.282372 2.254454 1.103220 2.216723 3.280377 8 O 3.405719 3.593793 2.499671 1.221398 2.229956 9 O 1.221397 2.499691 3.593771 3.405730 2.229959 10 C 3.794458 2.529591 2.903627 4.180698 4.546014 11 C 4.180819 2.903711 2.529787 3.794540 4.546108 12 C 3.632479 2.728722 1.863493 2.677840 3.571088 13 C 3.477007 3.089427 2.693471 2.935594 3.346506 14 C 2.935456 2.693263 3.089400 3.476952 3.346421 15 C 2.677502 1.862983 2.728414 3.632159 3.570780 16 H 4.539442 3.236510 3.785172 5.142608 5.454701 17 H 5.142771 3.785306 3.236757 4.539579 5.454842 18 H 4.429755 3.611561 2.396501 2.924908 4.080721 19 H 3.343004 3.365809 2.810380 2.444324 2.786346 20 H 2.444264 2.810304 3.365842 3.343010 2.786316 21 H 2.924663 2.396135 3.611356 4.429546 4.080516 22 H 4.567844 4.156246 3.719298 3.955691 4.400974 23 H 3.955514 3.719000 4.156199 4.567830 4.400923 6 7 8 9 10 6 H 0.000000 7 H 2.569876 0.000000 8 O 4.465998 2.924821 0.000000 9 O 2.924778 4.466070 4.432512 0.000000 10 C 2.734625 3.308960 5.167710 4.551643 0.000000 11 C 3.309204 2.734637 4.551693 5.167832 1.350968 12 C 3.523936 2.372436 3.253449 4.721777 2.389101 13 C 4.077817 3.565838 3.473374 4.337458 2.894035 14 C 3.565769 4.077690 4.337404 3.473273 2.513603 15 C 2.372141 3.523546 4.721480 3.253207 1.462529 16 H 3.082708 4.010505 6.166309 5.164419 1.096941 17 H 4.010795 3.082802 5.164534 6.166462 2.159482 18 H 4.372437 2.577659 3.095471 5.576406 3.371767 19 H 4.450118 3.733849 2.725849 4.188159 3.860450 20 H 3.733866 4.450104 4.188137 2.725822 3.438291 21 H 2.577431 4.372165 5.576208 3.095279 2.193552 22 H 5.090238 4.475402 4.301019 5.351805 3.431550 23 H 4.475217 5.090057 5.351830 4.300859 2.946657 11 12 13 14 15 11 C 0.000000 12 C 1.462491 0.000000 13 C 2.513629 1.509684 0.000000 14 C 2.894010 2.510318 1.522688 0.000000 15 C 2.389128 2.641760 2.510352 1.509723 0.000000 16 H 2.159484 3.420773 3.971011 3.445114 2.221663 17 H 1.096943 2.221634 3.445154 3.970989 3.420797 18 H 2.193571 1.107668 2.202509 3.498794 3.748199 19 H 3.438263 2.147573 1.124678 2.176719 3.261542 20 H 3.860498 3.261622 2.176714 1.124675 2.147611 21 H 3.371773 3.748234 3.498794 2.202475 1.107686 22 H 2.946814 2.170644 1.121507 2.177724 3.279935 23 H 3.431382 3.279780 2.177718 1.121504 2.170671 16 17 18 19 20 16 H 0.000000 17 H 2.561189 0.000000 18 H 4.323997 2.503189 0.000000 19 H 4.952497 4.322670 2.509319 0.000000 20 H 4.322676 4.952549 4.167490 2.280965 0.000000 21 H 2.503139 4.323995 4.853649 4.167438 2.509348 22 H 4.419007 3.696784 2.562605 1.801453 2.909458 23 H 3.696597 4.418831 4.204054 2.909565 1.801454 21 22 23 21 H 0.000000 22 H 4.204094 0.000000 23 H 2.562465 2.288516 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2431077 0.9007208 0.6835586 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7999930650 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.954994255123E-01 A.U. after 12 cycles Convg = 0.7906D-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 91.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004953846 -0.000163004 0.003672918 2 6 -0.038021367 -0.011919139 0.037307504 3 6 -0.038018749 0.011912989 0.037299794 4 6 -0.004953397 0.000161898 0.003672559 5 8 -0.001281981 0.000000169 -0.008484922 6 1 0.001092525 0.001998774 0.000372953 7 1 0.001093613 -0.001998967 0.000371441 8 8 0.002008580 -0.001697598 -0.001884870 9 8 0.002009324 0.001697803 -0.001884957 10 6 -0.002371847 0.002545922 -0.002741902 11 6 -0.002373190 -0.002548653 -0.002740283 12 6 0.044735015 -0.014071789 -0.029617845 13 6 0.001019058 -0.000020456 -0.004236103 14 6 0.001019831 0.000019676 -0.004241011 15 6 0.044736342 0.014084156 -0.029623549 16 1 -0.002119953 -0.000792234 0.003089734 17 1 -0.002120715 0.000791006 0.003090017 18 1 0.000868551 -0.000756033 -0.000766852 19 1 -0.000448991 -0.000069415 0.001171801 20 1 -0.000449307 0.000068905 0.001171420 21 1 0.000867303 0.000756594 -0.000766234 22 1 -0.001168495 0.000471328 -0.002115233 23 1 -0.001168303 -0.000471928 -0.002116378 ------------------------------------------------------------------- Cartesian Forces: Max 0.044736342 RMS 0.013415835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.12246 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350071 -1.140089 -0.227108 2 6 0 0.106655 -0.756154 -0.978255 3 6 0 0.106616 0.756074 -0.978361 4 6 0 1.349906 1.140253 -0.227214 5 8 0 2.008029 0.000143 0.266000 6 1 0 -0.041336 -1.276773 -1.941535 7 1 0 -0.041643 1.276662 -1.941589 8 8 0 1.824630 2.215914 0.103331 9 8 0 1.824956 -2.215668 0.103466 10 6 0 -2.388646 -0.674813 -0.671849 11 6 0 -2.388853 0.674483 -0.671781 12 6 0 -1.287681 1.315807 0.057243 13 6 0 -1.030850 0.761271 1.441651 14 6 0 -1.030680 -0.761389 1.441584 15 6 0 -1.287193 -1.315881 0.057054 16 1 0 -3.067565 -1.284291 -1.280109 17 1 0 -3.067945 1.283808 -1.280007 18 1 0 -1.259201 2.423564 0.017428 19 1 0 -0.031955 1.140321 1.792628 20 1 0 -0.031757 -1.140243 1.792684 21 1 0 -1.258658 -2.423660 0.017333 22 1 0 -1.794173 1.146089 2.166815 23 1 0 -1.794033 -1.146435 2.166593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502568 0.000000 3 C 2.388722 1.512229 0.000000 4 C 2.280342 2.388744 1.502526 0.000000 5 O 1.405772 2.394866 2.394835 1.405786 0.000000 6 H 2.212229 1.104923 2.254343 3.273602 3.271640 7 H 3.273683 2.254407 1.104899 2.212262 3.271714 8 O 3.405459 3.599230 2.500552 1.221339 2.229290 9 O 1.221338 2.500572 3.599207 3.405470 2.229294 10 C 3.793716 2.515358 2.892702 4.179586 4.545974 11 C 4.179708 2.892786 2.515555 3.793798 4.546069 12 C 3.615248 2.703600 1.824786 2.658685 3.554751 13 C 3.474004 3.074482 2.674007 2.932019 3.346080 14 C 2.931880 2.673795 3.074455 3.473949 3.345995 15 C 2.658348 1.824273 2.703292 3.614927 3.554443 16 H 4.543689 3.231983 3.785442 5.147918 5.459110 17 H 5.148080 3.785575 3.232233 4.543830 5.459253 18 H 4.423542 3.601050 2.374358 2.917907 4.075481 19 H 3.345086 3.360599 2.800933 2.447305 2.791439 20 H 2.447245 2.800854 3.360633 3.345092 2.791410 21 H 2.917665 2.373994 3.600846 4.423334 4.075279 22 H 4.565495 4.138012 3.695571 3.951790 4.402616 23 H 3.951611 3.695267 4.137963 4.565480 4.402564 6 7 8 9 10 6 H 0.000000 7 H 2.553436 0.000000 8 O 4.456699 2.923503 0.000000 9 O 2.923457 4.456772 4.431581 0.000000 10 C 2.735750 3.305892 5.168066 4.552998 0.000000 11 C 3.306133 2.735768 4.553049 5.168188 1.349296 12 C 3.502851 2.355732 3.240185 4.707650 2.388779 13 C 4.071696 3.562369 3.472874 4.336880 2.893584 14 C 3.562291 4.071573 4.336825 3.472772 2.513596 15 C 2.355430 3.502464 4.707352 3.239945 1.468151 16 H 3.097677 4.018985 6.172432 5.168995 1.096529 17 H 4.019273 3.097780 5.169114 6.172585 2.160439 18 H 4.360416 2.575962 3.092008 5.571526 3.369079 19 H 4.448192 3.736718 2.730848 4.190948 3.862946 20 H 3.736726 4.448182 4.190928 2.730820 3.441725 21 H 2.575731 4.360148 5.571329 3.091821 2.193243 22 H 5.081460 4.468489 4.300957 5.353215 3.424484 23 H 4.468294 5.081282 5.353238 4.300794 2.938152 11 12 13 14 15 11 C 0.000000 12 C 1.468112 0.000000 13 C 2.513623 1.513294 0.000000 14 C 2.893557 2.509421 1.522660 0.000000 15 C 2.388808 2.631689 2.509458 1.513335 0.000000 16 H 2.160442 3.423012 3.967432 3.439468 2.226820 17 H 1.096531 2.226791 3.439509 3.967409 3.423039 18 H 2.193265 1.108838 2.200857 3.496337 3.739760 19 H 3.441698 2.149234 1.124569 2.176508 3.258952 20 H 3.862993 3.259031 2.176503 1.124566 2.149274 21 H 3.369081 3.739793 3.496335 2.200820 1.108858 22 H 2.938313 2.176151 1.120986 2.178842 3.281679 23 H 3.424312 3.281521 2.178837 1.120984 2.176178 16 17 18 19 20 16 H 0.000000 17 H 2.568099 0.000000 18 H 4.324578 2.500788 0.000000 19 H 4.953321 4.321911 2.510812 0.000000 20 H 4.321913 4.953371 4.166398 2.280564 0.000000 21 H 2.500733 4.324573 4.847224 4.166345 2.510839 22 H 4.405629 3.677234 2.556952 1.801516 2.910910 23 H 3.677043 4.405449 4.201172 2.911017 1.801516 21 22 23 21 H 0.000000 22 H 4.201209 0.000000 23 H 2.556804 2.292523 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469319 0.9037127 0.6846972 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1981066047 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.104382291969 A.U. after 12 cycles Convg = 0.8200D-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 -0.005711790 -0.000148453 0.004469624 2 6 -0.038772745 -0.011417740 0.038778267 3 6 -0.038776864 0.011414668 0.038775577 4 6 -0.005711756 0.000147362 0.004469454 5 8 -0.001212356 0.000000213 -0.009309920 6 1 0.000821295 0.002032817 0.000639238 7 1 0.000822308 -0.002033050 0.000637941 8 8 0.002145898 -0.001850561 -0.002234090 9 8 0.002146692 0.001850679 -0.002234116 10 6 -0.001773840 0.002076951 -0.002297771 11 6 -0.001775280 -0.002079641 -0.002295866 12 6 0.045450732 -0.014664781 -0.030809877 13 6 0.001301322 -0.000046823 -0.005155137 14 6 0.001302036 0.000046036 -0.005159808 15 6 0.045443971 0.014674309 -0.030809907 16 1 -0.002098055 -0.000819083 0.003258790 17 1 -0.002098878 0.000817819 0.003259165 18 1 0.001008288 -0.000820296 -0.000862190 19 1 -0.000504025 -0.000030794 0.001216787 20 1 -0.000504337 0.000030216 0.001216310 21 1 0.001007048 0.000820762 -0.000861593 22 1 -0.001254960 0.000483909 -0.002344899 23 1 -0.001254703 -0.000484519 -0.002345979 ------------------------------------------------------------------- Cartesian Forces: Max 0.045450732 RMS 0.013779334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.38778 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347997 -1.140139 -0.225446 2 6 0 0.093332 -0.759963 -0.964778 3 6 0 0.093291 0.759883 -0.964883 4 6 0 1.347832 1.140303 -0.225552 5 8 0 2.007728 0.000143 0.263511 6 1 0 -0.038518 -1.268583 -1.938724 7 1 0 -0.038821 1.268472 -1.938783 8 8 0 1.825196 2.215421 0.102713 9 8 0 1.825522 -2.215175 0.102849 10 6 0 -2.389153 -0.674145 -0.672555 11 6 0 -2.389360 0.673814 -0.672487 12 6 0 -1.272072 1.310723 0.046564 13 6 0 -1.030361 0.761249 1.439733 14 6 0 -1.030192 -0.761367 1.439665 15 6 0 -1.271588 -1.310794 0.046376 16 1 0 -3.076172 -1.287776 -1.266635 17 1 0 -3.076555 1.287288 -1.266531 18 1 0 -1.254840 2.420188 0.013736 19 1 0 -0.034083 1.140288 1.797659 20 1 0 -0.033887 -1.140212 1.797712 21 1 0 -1.254302 -2.420283 0.013644 22 1 0 -1.799486 1.148086 2.156879 23 1 0 -1.799345 -1.148434 2.156653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505101 0.000000 3 C 2.393980 1.519846 0.000000 4 C 2.280442 2.394000 1.505059 0.000000 5 O 1.405193 2.398200 2.398171 1.405207 0.000000 6 H 2.207769 1.106639 2.253977 3.264913 3.262917 7 H 3.264995 2.254041 1.106615 2.207803 3.262992 8 O 3.405171 3.604414 2.501569 1.221275 2.228593 9 O 1.221274 2.501589 3.604392 3.405182 2.228597 10 C 3.792538 2.501098 2.881739 4.178169 4.545706 11 C 4.178290 2.881825 2.501292 3.792621 4.545801 12 C 3.597982 2.678597 1.786244 2.639506 3.538611 13 C 3.470545 3.059158 2.654200 2.927911 3.345559 14 C 2.927771 2.653988 3.059128 3.470489 3.345473 15 C 2.639173 1.785736 2.678291 3.597664 3.538307 16 H 4.547432 3.227299 3.785427 5.152789 5.463160 17 H 5.152952 3.785561 3.227548 4.547575 5.463304 18 H 4.416775 3.590045 2.351971 2.910200 4.069810 19 H 3.347155 3.355331 2.791518 2.450117 2.796879 20 H 2.450055 2.791437 3.355364 3.347162 2.796851 21 H 2.909964 2.351614 3.589843 4.416569 4.069611 22 H 4.562685 4.119242 3.671336 3.947360 4.404258 23 H 3.947179 3.671030 4.119190 4.562668 4.404205 6 7 8 9 10 6 H 0.000000 7 H 2.537055 0.000000 8 O 4.447379 2.922153 0.000000 9 O 2.922106 4.447452 4.430596 0.000000 10 C 2.735329 3.301689 5.168305 4.554065 0.000000 11 C 3.301928 2.735353 4.554116 5.168427 1.347960 12 C 3.480782 2.337583 3.227182 4.693635 2.388452 13 C 4.064227 3.557358 3.472239 4.336176 2.892824 14 C 3.557274 4.064107 4.336121 3.472137 2.513136 15 C 2.337278 3.480400 4.693340 3.226947 1.473477 16 H 3.111176 4.026374 6.178261 5.173216 1.096115 17 H 4.026660 3.111286 5.173338 6.178414 2.161608 18 H 4.347249 2.572447 3.088117 5.566252 3.366387 19 H 4.445586 3.738643 2.735995 4.194001 3.865291 20 H 3.738643 4.445579 4.193982 2.735966 3.444810 21 H 2.572213 4.346984 5.566057 3.087935 2.192658 22 H 5.071022 4.459695 4.300828 5.354554 3.416714 23 H 4.459491 5.070845 5.354576 4.300664 2.928692 11 12 13 14 15 11 C 0.000000 12 C 1.473438 0.000000 13 C 2.513165 1.516992 0.000000 14 C 2.892796 2.508544 1.522616 0.000000 15 C 2.388483 2.621517 2.508584 1.517035 0.000000 16 H 2.161611 3.425123 3.963366 3.433249 2.231827 17 H 1.096118 2.231799 3.433292 3.963343 3.425151 18 H 2.192683 1.110085 2.199077 3.493714 3.731163 19 H 3.444785 2.151278 1.124434 2.176392 3.256718 20 H 3.865337 3.256793 2.176388 1.124431 2.151320 21 H 3.366388 3.731193 3.493712 2.199037 1.110106 22 H 2.928856 2.181294 1.120489 2.179959 3.283137 23 H 3.416539 3.282978 2.179954 1.120486 2.181319 16 17 18 19 20 16 H 0.000000 17 H 2.575064 0.000000 18 H 4.324997 2.498238 0.000000 19 H 4.953756 4.320590 2.512125 0.000000 20 H 4.320589 4.953803 4.165303 2.280500 0.000000 21 H 2.498178 4.324989 4.840471 4.165250 2.512149 22 H 4.391333 3.656504 2.551068 1.801595 2.912499 23 H 3.656310 4.391149 4.198052 2.912606 1.801596 21 22 23 21 H 0.000000 22 H 4.198088 0.000000 23 H 2.550913 2.296520 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2509295 0.9067986 0.6858557 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6184563803 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.113419267567 A.U. after 12 cycles Convg = 0.7292D-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=9.72D-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 -0.006387554 -0.000134668 0.005212781 2 6 -0.038568187 -0.010756818 0.039443047 3 6 -0.038582571 0.010758694 0.039448530 4 6 -0.006388301 0.000133783 0.005213204 5 8 -0.001140770 0.000000371 -0.010043766 6 1 0.000575461 0.002042567 0.000863408 7 1 0.000576286 -0.002042723 0.000862515 8 8 0.002250967 -0.001974932 -0.002566481 9 8 0.002251693 0.001975019 -0.002566386 10 6 -0.001202422 0.001681332 -0.001844954 11 6 -0.001203461 -0.001684059 -0.001842882 12 6 0.045182859 -0.014836343 -0.031238531 13 6 0.001537773 -0.000070595 -0.006000925 14 6 0.001538117 0.000069750 -0.006004736 15 6 0.045163707 0.014840845 -0.031229749 16 1 -0.002045173 -0.000835309 0.003392374 17 1 -0.002045994 0.000834056 0.003392872 18 1 0.001123479 -0.000858390 -0.000943454 19 1 -0.000555932 0.000010489 0.001240122 20 1 -0.000556222 -0.000011139 0.001239507 21 1 0.001122160 0.000858620 -0.000942820 22 1 -0.001323137 0.000485051 -0.002541426 23 1 -0.001322777 -0.000485600 -0.002542252 ------------------------------------------------------------------- Cartesian Forces: Max 0.045182859 RMS 0.013843522 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= -0.0026571559 Current lowest Hessian eigenvalue = 0.0002956961 Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.65311 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345696 -1.140186 -0.223528 2 6 0 0.080188 -0.763533 -0.951154 3 6 0 0.080140 0.763454 -0.951256 4 6 0 1.345531 1.140350 -0.223634 5 8 0 2.007445 0.000144 0.260830 6 1 0 -0.036618 -1.260341 -1.935048 7 1 0 -0.036919 1.260229 -1.935109 8 8 0 1.825789 2.214897 0.102009 9 8 0 1.826116 -2.214651 0.102145 10 6 0 -2.389471 -0.673604 -0.673106 11 6 0 -2.389678 0.673272 -0.673037 12 6 0 -1.256657 1.305631 0.035820 13 6 0 -1.029798 0.761219 1.437529 14 6 0 -1.029629 -0.761338 1.437459 15 6 0 -1.256182 -1.305702 0.035637 16 1 0 -3.084560 -1.291328 -1.252611 17 1 0 -3.084946 1.290834 -1.252505 18 1 0 -1.250040 2.416695 0.009724 19 1 0 -0.036427 1.140429 1.802772 20 1 0 -0.036232 -1.140356 1.802822 21 1 0 -1.249508 -2.416790 0.009634 22 1 0 -1.805078 1.150075 2.146165 23 1 0 -1.804935 -1.150426 2.145936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507587 0.000000 3 C 2.398972 1.526987 0.000000 4 C 2.280536 2.398989 1.507547 0.000000 5 O 1.404588 2.401339 2.401312 1.404601 0.000000 6 H 2.203300 1.108381 2.253270 3.256162 3.254058 7 H 3.256244 2.253330 1.108357 2.203336 3.254134 8 O 3.404857 3.609339 2.502668 1.221206 2.227859 9 O 1.221205 2.502688 3.609321 3.404868 2.227864 10 C 3.790949 2.486888 2.870798 4.176445 4.545222 11 C 4.176567 2.870888 2.487074 3.791031 4.545317 12 C 3.580716 2.653811 1.747942 2.620309 3.522682 13 C 3.466616 3.043475 2.634057 2.923251 3.344952 14 C 2.923111 2.633851 3.043441 3.466559 3.344866 15 C 2.619988 1.747452 2.653511 3.580406 3.522387 16 H 4.550717 3.222588 3.785270 5.157282 5.466893 17 H 5.157446 3.785408 3.222833 4.550863 5.467039 18 H 4.409497 3.578637 2.329392 2.901811 4.063741 19 H 3.349233 3.350041 2.782151 2.452780 2.802722 20 H 2.452717 2.782073 3.350071 3.349240 2.802694 21 H 2.901580 2.329047 3.578439 4.409295 4.063546 22 H 4.559399 4.099940 3.646578 3.942382 4.405923 23 H 3.942200 3.646277 4.099882 4.559380 4.405868 6 7 8 9 10 6 H 0.000000 7 H 2.520570 0.000000 8 O 4.437955 2.920775 0.000000 9 O 2.920726 4.438029 4.429549 0.000000 10 C 2.733619 3.296492 5.168429 4.554888 0.000000 11 C 3.296729 2.733646 4.554939 5.168552 1.346876 12 C 3.457894 2.318272 3.214440 4.679773 2.388140 13 C 4.055537 3.550987 3.471480 4.335354 2.891748 14 C 3.550898 4.055419 4.335299 3.471378 2.512240 15 C 2.317972 3.457520 4.679485 3.214214 1.478583 16 H 3.123561 4.032910 6.183862 5.177125 1.095700 17 H 4.033195 3.123677 5.177251 6.184014 2.162963 18 H 4.333027 2.567382 3.083823 5.560634 3.363705 19 H 4.442408 3.739801 2.741337 4.197352 3.867493 20 H 3.739795 4.442402 4.197334 2.741305 3.447580 21 H 2.567151 4.332766 5.560442 3.083647 2.191881 22 H 5.059037 4.449193 4.300653 5.355835 3.408168 23 H 4.448983 5.058860 5.355856 4.300487 2.918225 11 12 13 14 15 11 C 0.000000 12 C 1.478544 0.000000 13 C 2.512269 1.520736 0.000000 14 C 2.891718 2.507687 1.522556 0.000000 15 C 2.388173 2.611333 2.507730 1.520777 0.000000 16 H 2.162966 3.427168 3.958768 3.426384 2.236684 17 H 1.095702 2.236658 3.426427 3.958743 3.427198 18 H 2.191908 1.111390 2.197211 3.490975 3.722493 19 H 3.447558 2.153688 1.124273 2.176377 3.254861 20 H 3.867536 3.254933 2.176373 1.124270 2.153732 21 H 3.363705 3.722520 3.490973 2.197169 1.111412 22 H 2.918390 2.185982 1.120015 2.181074 3.284274 23 H 3.407992 3.284115 2.181069 1.120012 2.186001 16 17 18 19 20 16 H 0.000000 17 H 2.582162 0.000000 18 H 4.325319 2.495529 0.000000 19 H 4.953778 4.318658 2.513312 0.000000 20 H 4.318654 4.953823 4.164270 2.280784 0.000000 21 H 2.495464 4.325309 4.833485 4.164218 2.513334 22 H 4.375980 3.634396 2.544951 1.801704 2.914236 23 H 3.634200 4.375794 4.194719 2.914343 1.801704 21 22 23 21 H 0.000000 22 H 4.194752 0.000000 23 H 2.544791 2.300501 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2550956 0.9099728 0.6870280 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0601460522 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.122394822302 A.U. after 12 cycles Convg = 0.5813D-08 -V/T = 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.18D-01 Max=2.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.90D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=9.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.79D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.81D-05 Max=2.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.44D-06 Max=5.16D-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 -0.006939698 -0.000126687 0.005885577 2 6 -0.037148214 -0.009851766 0.039066527 3 6 -0.037175682 0.009860320 0.039082923 4 6 -0.006941639 0.000126261 0.005887074 5 8 -0.001055594 0.000000658 -0.010663628 6 1 0.000365777 0.002024745 0.001033491 7 1 0.000366310 -0.002024676 0.001033202 8 8 0.002327133 -0.002062136 -0.002870690 9 8 0.002327648 0.002062298 -0.002870411 10 6 -0.000675867 0.001340748 -0.001381413 11 6 -0.000675871 -0.001343617 -0.001379347 12 6 0.043654995 -0.014468444 -0.030710631 13 6 0.001707775 -0.000089668 -0.006734717 14 6 0.001707360 0.000088673 -0.006736936 15 6 0.043619686 0.014465754 -0.030690310 16 1 -0.001963915 -0.000838604 0.003485299 17 1 -0.001964638 0.000837426 0.003485953 18 1 0.001207888 -0.000862374 -0.001006567 19 1 -0.000603919 0.000053040 0.001240410 20 1 -0.000604163 -0.000053762 0.001239612 21 1 0.001206373 0.000862213 -0.001005819 22 1 -0.001371126 0.000472580 -0.002694634 23 1 -0.001370619 -0.000472983 -0.002694965 ------------------------------------------------------------------- Cartesian Forces: Max 0.043654995 RMS 0.013522000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.91844 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343140 -1.140234 -0.221312 2 6 0 0.067299 -0.766862 -0.937366 3 6 0 0.067239 0.766787 -0.937460 4 6 0 1.342974 1.140397 -0.221417 5 8 0 2.007180 0.000144 0.257900 6 1 0 -0.035446 -1.251923 -1.930623 7 1 0 -0.035746 1.251813 -1.930684 8 8 0 1.826422 2.214337 0.101202 9 8 0 1.826749 -2.214092 0.101338 10 6 0 -2.389621 -0.673159 -0.673507 11 6 0 -2.389828 0.672826 -0.673438 12 6 0 -1.241464 1.300588 0.025049 13 6 0 -1.029169 0.761182 1.435003 14 6 0 -1.029000 -0.761301 1.434933 15 6 0 -1.241005 -1.300661 0.024876 16 1 0 -3.092874 -1.295001 -1.237768 17 1 0 -3.093263 1.294503 -1.237658 18 1 0 -1.244779 2.413139 0.005338 19 1 0 -0.039049 1.140759 1.808028 20 1 0 -0.038855 -1.140689 1.808075 21 1 0 -1.244254 -2.413235 0.005252 22 1 0 -1.811046 1.152054 2.134517 23 1 0 -1.810901 -1.152406 2.134288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509937 0.000000 3 C 2.403648 1.533649 0.000000 4 C 2.280631 2.403657 1.509901 0.000000 5 O 1.403942 2.404183 2.404163 1.403956 0.000000 6 H 2.198799 1.110135 2.252134 3.247249 3.244938 7 H 3.247332 2.252187 1.110112 2.198835 3.245015 8 O 3.404516 3.613957 2.503786 1.221128 2.227079 9 O 1.221127 2.503805 3.613947 3.404527 2.227084 10 C 3.788950 2.472824 2.859943 4.174403 4.544525 11 C 4.174525 2.860041 2.472997 3.789031 4.544620 12 C 3.563493 2.629345 1.709991 2.601101 3.507002 13 C 3.462169 3.027424 2.613565 2.917978 3.344273 14 C 2.917839 2.613371 3.027382 3.462111 3.344188 15 C 2.600798 1.709536 2.629056 3.563197 3.506722 16 H 4.553609 3.218053 3.785164 5.161480 5.470372 17 H 5.161644 3.785307 3.218287 4.553756 5.470518 18 H 4.401721 3.566882 2.306671 2.892707 4.057286 19 H 3.351357 3.344775 2.772879 2.455328 2.809084 20 H 2.455264 2.772808 3.344799 3.351364 2.809056 21 H 2.892485 2.306349 3.566687 4.401526 4.057098 22 H 4.555590 4.080059 3.621246 3.936801 4.407656 23 H 3.936619 3.620958 4.079993 4.555570 4.407600 6 7 8 9 10 6 H 0.000000 7 H 2.503736 0.000000 8 O 4.428299 2.919364 0.000000 9 O 2.919315 4.428373 4.428429 0.000000 10 C 2.730832 3.290401 5.168446 4.555505 0.000000 11 C 3.290637 2.730860 4.555556 5.168568 1.345986 12 C 3.434304 2.298049 3.201978 4.666125 2.387870 13 C 4.045678 3.543368 3.470603 4.334418 2.890325 14 C 3.543279 4.045561 4.334363 3.470501 2.510892 15 C 2.297765 3.433947 4.665850 3.201767 1.483515 16 H 3.135246 4.038864 6.189327 5.180793 1.095281 17 H 4.039149 3.135365 5.180921 6.189479 2.164503 18 H 4.317767 2.560980 3.079122 5.554706 3.361061 19 H 4.438744 3.740363 2.746964 4.201073 3.869562 20 H 3.740354 4.438738 4.201056 2.746929 3.450063 21 H 2.560756 4.317512 5.554519 3.078953 2.190991 22 H 5.045515 4.437060 4.300464 5.357080 3.398698 23 H 4.436850 5.045338 5.357100 4.300297 2.906597 11 12 13 14 15 11 C 0.000000 12 C 1.483479 0.000000 13 C 2.510920 1.524466 0.000000 14 C 2.890295 2.506850 1.522483 0.000000 15 C 2.387905 2.601249 2.506896 1.524505 0.000000 16 H 2.164506 3.429214 3.953539 3.418734 2.241365 17 H 1.095284 2.241345 3.418776 3.953512 3.429246 18 H 2.191018 1.112730 2.195311 3.488176 3.713853 19 H 3.450043 2.156470 1.124084 2.176473 3.253439 20 H 3.869602 3.253503 2.176469 1.124081 2.156514 21 H 3.361061 3.713876 3.488176 2.195269 1.112751 22 H 2.906760 2.190054 1.119568 2.182187 3.285018 23 H 3.398522 3.284862 2.182183 1.119566 2.190064 16 17 18 19 20 16 H 0.000000 17 H 2.589504 0.000000 18 H 4.325629 2.492645 0.000000 19 H 4.953347 4.316024 2.514444 0.000000 20 H 4.316017 4.953388 4.163388 2.281448 0.000000 21 H 2.492577 4.325618 4.826373 4.163339 2.514464 22 H 4.359296 3.610531 2.538581 1.801859 2.916144 23 H 3.610339 4.359109 4.191184 2.916249 1.801860 21 22 23 21 H 0.000000 22 H 4.191217 0.000000 23 H 2.538419 2.304460 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2594396 0.9132345 0.6882073 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5233686365 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.131035005502 A.U. after 12 cycles Convg = 0.5464D-08 -V/T = 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.89D-02 Max=2.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.80D-03 Max=3.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=9.04D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.64D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.72D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.28D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.80D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.15D-07 Max=7.56D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=8.92D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007314018 -0.000130050 0.006466505 2 6 -0.034228184 -0.008608562 0.037376061 3 6 -0.034269499 0.008624767 0.037404650 4 6 -0.007317540 0.000130390 0.006469631 5 8 -0.000932287 0.000001109 -0.011131326 6 1 0.000201386 0.001971279 0.001136564 7 1 0.000201540 -0.001970808 0.001137054 8 8 0.002378056 -0.002098200 -0.003131708 9 8 0.002378181 0.002098599 -0.003131179 10 6 -0.000215906 0.001039307 -0.000899433 11 6 -0.000214132 -0.001042449 -0.000897604 12 6 0.040554577 -0.013429478 -0.029012985 13 6 0.001782885 -0.000100096 -0.007309514 14 6 0.001781268 0.000098817 -0.007309366 15 6 0.040501320 0.013418035 -0.028979862 16 1 -0.001854362 -0.000823799 0.003526853 17 1 -0.001854858 0.000822780 0.003527686 18 1 0.001253198 -0.000822514 -0.001046215 19 1 -0.000646732 0.000095663 0.001214169 20 1 -0.000646900 -0.000096455 0.001213149 21 1 0.001251366 0.000821825 -0.001045275 22 1 -0.001395027 0.000442377 -0.002789143 23 1 -0.001394331 -0.000442536 -0.002788712 ------------------------------------------------------------------- Cartesian Forces: Max 0.040554577 RMS 0.012719819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.18376 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.340272 -1.140290 -0.218709 2 6 0 0.054796 -0.769911 -0.923385 3 6 0 0.054717 0.769845 -0.923465 4 6 0 1.340105 1.140454 -0.218813 5 8 0 2.006940 0.000144 0.254621 6 1 0 -0.034812 -1.243158 -1.925526 7 1 0 -0.035112 1.243052 -1.925584 8 8 0 1.827120 2.213731 0.100261 9 8 0 1.827446 -2.213485 0.100397 10 6 0 -2.389620 -0.672790 -0.673747 11 6 0 -2.389826 0.672456 -0.673677 12 6 0 -1.226556 1.295674 0.014294 13 6 0 -1.028483 0.761140 1.432083 14 6 0 -1.028315 -0.761260 1.432014 15 6 0 -1.226121 -1.295754 0.014136 16 1 0 -3.101326 -1.298871 -1.221670 17 1 0 -3.101717 1.298368 -1.221557 18 1 0 -1.238987 2.409591 0.000475 19 1 0 -0.042061 1.141314 1.813530 20 1 0 -0.041867 -1.141248 1.813571 21 1 0 -1.238471 -2.409692 0.000394 22 1 0 -1.817567 1.154008 2.121659 23 1 0 -1.817418 -1.154360 2.121435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512018 0.000000 3 C 2.407893 1.539756 0.000000 4 C 2.280744 2.407890 1.511988 0.000000 5 O 1.403238 2.406564 2.406554 1.403252 0.000000 6 H 2.194234 1.111881 2.250405 3.238036 3.235366 7 H 3.238120 2.250446 1.111861 2.194268 3.235442 8 O 3.404148 3.618164 2.504843 1.221031 2.226237 9 O 1.221030 2.504860 3.618165 3.404160 2.226243 10 C 3.786517 2.459048 2.849269 4.172010 4.543616 11 C 4.172131 2.849378 2.459200 3.786595 4.543709 12 C 3.546381 2.605331 1.672587 2.581895 3.491654 13 C 3.457102 3.010954 2.592683 2.911966 3.343550 14 C 2.911831 2.592510 3.010900 3.457045 3.343466 15 C 2.581620 1.672185 2.605060 3.546109 3.491399 16 H 4.556191 3.214013 3.785382 5.165495 5.473688 17 H 5.165658 3.785533 3.214229 4.556337 5.473834 18 H 4.393436 3.554803 2.283879 2.882795 4.050440 19 H 3.353589 3.339591 2.763783 2.457804 2.816180 20 H 2.457738 2.763722 3.339606 3.353594 2.816152 21 H 2.882586 2.283591 3.554617 4.393249 4.050263 22 H 4.551162 4.059495 3.595248 3.930507 4.409545 23 H 3.930328 3.594984 4.059417 4.551140 4.409488 6 7 8 9 10 6 H 0.000000 7 H 2.486210 0.000000 8 O 4.418223 2.917906 0.000000 9 O 2.917860 4.418299 4.427217 0.000000 10 C 2.727158 3.283482 5.168364 4.555950 0.000000 11 C 3.283717 2.727183 4.556001 5.168484 1.345246 12 C 3.410107 2.277155 3.189852 4.652800 2.387670 13 C 4.034617 3.534537 3.469617 4.333373 2.888489 14 C 3.534452 4.034499 4.333319 3.469515 2.509025 15 C 2.276900 3.409772 4.652546 3.189662 1.488286 16 H 3.146748 4.044568 6.194793 5.184320 1.094862 17 H 4.044853 3.146868 5.184450 6.194943 2.166251 18 H 4.301407 2.553396 3.073976 5.548498 3.358513 19 H 4.434671 3.740504 2.753036 4.205302 3.871506 20 H 3.740493 4.434660 4.205286 2.752997 3.452267 21 H 2.553188 4.301163 5.548321 3.073816 2.190077 22 H 5.030341 4.423262 4.300326 5.358324 3.388028 23 H 4.423060 5.030164 5.358343 4.300160 2.893504 11 12 13 14 15 11 C 0.000000 12 C 1.488254 0.000000 13 C 2.509052 1.528099 0.000000 14 C 2.888458 2.506035 1.522401 0.000000 15 C 2.387707 2.591428 2.506082 1.528133 0.000000 16 H 2.166255 3.431331 3.947497 3.410050 2.245801 17 H 1.094864 2.245788 3.410090 3.947468 3.431365 18 H 2.190103 1.114072 2.193445 3.485396 3.705393 19 H 3.452249 2.159654 1.123861 2.176704 3.252556 20 H 3.871542 3.252611 2.176701 1.123858 2.159698 21 H 3.358515 3.705411 3.485399 2.193405 1.114091 22 H 2.893661 2.193251 1.119158 2.183296 3.285239 23 H 3.387854 3.285091 2.183292 1.119156 2.193247 16 17 18 19 20 16 H 0.000000 17 H 2.597239 0.000000 18 H 4.326042 2.489567 0.000000 19 H 4.952378 4.312530 2.515616 0.000000 20 H 4.312520 4.952415 4.162796 2.282563 0.000000 21 H 2.489497 4.326033 4.819283 4.162752 2.515635 22 H 4.340796 3.584268 2.531929 1.802090 2.918258 23 H 3.584083 4.340609 4.187457 2.918359 1.802091 21 22 23 21 H 0.000000 22 H 4.187490 0.000000 23 H 2.531768 2.308368 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639893 0.9165882 0.6893836 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0094481803 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.139007035465 A.U. after 12 cycles Convg = 0.4318D-08 -V/T = 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.88D-02 Max=1.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.61D-03 Max=3.56D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.51D-04 Max=7.85D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.55D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=5.18D-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=8.32D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007433855 -0.000150862 0.006921782 2 6 -0.029556265 -0.006950068 0.034091504 3 6 -0.029608415 0.006973325 0.034130764 4 6 -0.007439198 0.000152290 0.006927085 5 8 -0.000728439 0.000001727 -0.011383802 6 1 0.000092254 0.001868785 0.001157890 7 1 0.000092001 -0.001867728 0.001159235 8 8 0.002407990 -0.002060287 -0.003327047 9 8 0.002407528 0.002061176 -0.003326229 10 6 0.000146243 0.000763675 -0.000386889 11 6 0.000150568 -0.000767239 -0.000385588 12 6 0.035587137 -0.011594883 -0.025950093 13 6 0.001721225 -0.000095078 -0.007661696 14 6 0.001717974 0.000093326 -0.007658497 15 6 0.035518046 0.011574558 -0.025905741 16 1 -0.001713993 -0.000781719 0.003498644 17 1 -0.001714102 0.000780958 0.003499660 18 1 0.001247217 -0.000728067 -0.001054795 19 1 -0.000682236 0.000136856 0.001155081 20 1 -0.000682295 -0.000137708 0.001153820 21 1 0.001244967 0.000726785 -0.001053603 22 1 -0.001387632 0.000387967 -0.002801470 23 1 -0.001386720 -0.000387787 -0.002800016 ------------------------------------------------------------------- Cartesian Forces: Max 0.035587137 RMS 0.011350808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.44907 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336998 -1.140369 -0.215550 2 6 0 0.042907 -0.772586 -0.909168 3 6 0 0.042804 0.772531 -0.909229 4 6 0 1.336827 1.140534 -0.215651 5 8 0 2.006757 0.000145 0.250816 6 1 0 -0.034487 -1.233801 -1.919806 7 1 0 -0.034789 1.233701 -1.919854 8 8 0 1.827930 2.213066 0.099129 9 8 0 1.828256 -2.212819 0.099265 10 6 0 -2.389483 -0.672484 -0.673779 11 6 0 -2.389687 0.672148 -0.673708 12 6 0 -1.212073 1.291031 0.003612 13 6 0 -1.027764 0.761099 1.428631 14 6 0 -1.027598 -0.761220 1.428564 15 6 0 -1.211672 -1.291121 0.003476 16 1 0 -3.110262 -1.303033 -1.203593 17 1 0 -3.110652 1.302528 -1.203474 18 1 0 -1.232536 2.406181 -0.005054 19 1 0 -0.045669 1.142170 1.819439 20 1 0 -0.045475 -1.142109 1.819473 21 1 0 -1.232034 -2.406290 -0.005127 22 1 0 -1.824945 1.155889 2.107130 23 1 0 -1.824790 -1.156239 2.106916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513618 0.000000 3 C 2.411497 1.545118 0.000000 4 C 2.280903 2.411478 1.513596 0.000000 5 O 1.402443 2.408191 2.408194 1.402457 0.000000 6 H 2.189563 1.113597 2.247800 3.228330 3.225042 7 H 3.228415 2.247824 1.113581 2.189594 3.225118 8 O 3.403758 3.621753 2.505714 1.220899 2.225311 9 O 1.220899 2.505729 3.621771 3.403770 2.225318 10 C 3.783590 2.445803 2.838931 4.169209 4.542492 11 C 4.169329 2.839052 2.445926 3.783663 4.542582 12 C 3.529519 2.581988 1.636104 2.562737 3.476833 13 C 3.451234 2.993966 2.571349 2.904983 3.342846 14 C 2.904854 2.571206 2.993899 3.451176 3.342765 15 C 2.562502 1.635777 2.581744 3.529279 3.476612 16 H 4.558597 3.211002 3.786349 5.169492 5.476994 17 H 5.169654 3.786509 3.211192 4.558739 5.477137 18 H 4.384613 3.542420 2.261158 2.871906 4.043204 19 H 3.356030 3.334582 2.755012 2.460262 2.824403 20 H 2.460194 2.754966 3.334585 3.356031 2.824374 21 H 2.871716 2.260918 3.542247 4.384441 4.043044 22 H 4.545935 4.038062 3.568455 3.923309 4.411756 23 H 3.923137 3.568228 4.037969 4.545911 4.411699 6 7 8 9 10 6 H 0.000000 7 H 2.467502 0.000000 8 O 4.407447 2.916363 0.000000 9 O 2.916323 4.407526 4.425886 0.000000 10 C 2.722805 3.275795 5.168207 4.556266 0.000000 11 C 3.276029 2.722823 4.556314 5.168324 1.344633 12 C 3.385413 2.255883 3.178191 4.640013 2.387581 13 C 4.022220 3.524444 3.468541 4.332235 2.886099 14 C 3.524370 4.022100 4.332184 3.468441 2.506482 15 C 2.255673 3.385111 4.639791 3.178029 1.492858 16 H 3.158820 4.050504 6.200466 5.187881 1.094448 17 H 4.050788 3.158934 5.188010 6.200613 2.168256 18 H 4.283814 2.544753 3.068322 5.542066 3.356174 19 H 4.430273 3.740429 2.759830 4.210291 3.873316 20 H 3.740419 4.430255 4.210277 2.759784 3.454160 21 H 2.544571 4.283586 5.541904 3.068176 2.189261 22 H 5.013240 4.407643 4.300371 5.359627 3.375664 23 H 4.407459 5.013063 5.359645 4.300207 2.878396 11 12 13 14 15 11 C 0.000000 12 C 1.492833 0.000000 13 C 2.506507 1.531495 0.000000 14 C 2.886066 2.505245 1.522320 0.000000 15 C 2.387619 2.582152 2.505294 1.531521 0.000000 16 H 2.168259 3.433603 3.940310 3.399897 2.249844 17 H 1.094450 2.249842 3.399932 3.940278 3.433637 18 H 2.189284 1.115371 2.191729 3.482770 3.697371 19 H 3.454146 2.163305 1.123591 2.177123 3.252414 20 H 3.873346 3.252456 2.177120 1.123588 2.163346 21 H 3.356180 3.697385 3.482778 2.191693 1.115388 22 H 2.878542 2.195146 1.118802 2.184381 3.284711 23 H 3.375497 3.284576 2.184378 1.118802 2.195124 16 17 18 19 20 16 H 0.000000 17 H 2.605561 0.000000 18 H 4.326733 2.486278 0.000000 19 H 4.950704 4.307881 2.516973 0.000000 20 H 4.307869 4.950733 4.162736 2.284279 0.000000 21 H 2.486209 4.326727 4.812471 4.162700 2.516991 22 H 4.319633 3.554524 2.524975 1.802437 2.920626 23 H 3.554357 4.319451 4.183541 2.920719 1.802439 21 22 23 21 H 0.000000 22 H 4.183575 0.000000 23 H 2.524820 2.312128 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2687974 0.9200405 0.6905367 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5204891600 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.145933460238 A.U. after 12 cycles Convg = 0.4153D-08 -V/T = 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.24D-04 Max=6.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.20D-04 Max=1.14D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=2.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.86D-06 Max=4.71D-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 84.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007182816 -0.000195248 0.007191159 2 6 -0.023015315 -0.004859957 0.028973411 3 6 -0.023069960 0.004887196 0.029017718 4 6 -0.007189832 0.000198023 0.007199050 5 8 -0.000372679 0.000002490 -0.011313340 6 1 0.000050967 0.001696909 0.001081715 7 1 0.000050393 -0.001695136 0.001083797 8 8 0.002422570 -0.001910065 -0.003419234 9 8 0.002421319 0.001911816 -0.003418161 10 6 0.000361114 0.000502068 0.000172606 11 6 0.000368621 -0.000506199 0.000173025 12 6 0.028568527 -0.008887378 -0.021410866 13 6 0.001458275 -0.000063753 -0.007696697 14 6 0.001453119 0.000061304 -0.007690105 15 6 0.028491519 0.008860428 -0.021361025 16 1 -0.001536368 -0.000696722 0.003369901 17 1 -0.001535912 0.000696320 0.003371051 18 1 0.001171484 -0.000569663 -0.001020827 19 1 -0.000706617 0.000173885 0.001052472 20 1 -0.000706534 -0.000174775 0.001051001 21 1 0.001168806 0.000567880 -0.001019379 22 1 -0.001335901 0.000300080 -0.002694961 23 1 -0.001334782 -0.000299503 -0.002692311 ------------------------------------------------------------------- Cartesian Forces: Max 0.029017718 RMS 0.009368051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 3.71432 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333163 -1.140500 -0.211498 2 6 0 0.032099 -0.774691 -0.894694 3 6 0 0.031966 0.774651 -0.894731 4 6 0 1.332988 1.140667 -0.211593 5 8 0 2.006738 0.000146 0.246156 6 1 0 -0.034075 -1.223503 -1.913500 7 1 0 -0.034382 1.223418 -1.913533 8 8 0 1.828958 2.212331 0.097699 9 8 0 1.829284 -2.212083 0.097835 10 6 0 -2.389243 -0.672239 -0.673475 11 6 0 -2.389441 0.671901 -0.673405 12 6 0 -1.198344 1.286943 -0.006889 13 6 0 -1.027089 0.761075 1.424382 14 6 0 -1.026926 -0.761197 1.424319 15 6 0 -1.197985 -1.287050 -0.006998 16 1 0 -3.120296 -1.307587 -1.182259 17 1 0 -3.120681 1.307081 -1.182132 18 1 0 -1.225241 2.403173 -0.011591 19 1 0 -0.050278 1.143483 1.826009 20 1 0 -0.050084 -1.143427 1.826033 21 1 0 -1.224757 -2.403294 -0.011655 22 1 0 -1.833737 1.157538 2.090167 23 1 0 -1.833574 -1.157882 2.089975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514379 0.000000 3 C 2.414068 1.549342 0.000000 4 C 2.281168 2.414029 1.514366 0.000000 5 O 1.401508 2.408550 2.408569 1.401521 0.000000 6 H 2.184729 1.115247 2.243852 3.217864 3.213464 7 H 3.217952 2.243857 1.115237 2.184754 3.213538 8 O 3.403365 3.624341 2.506197 1.220701 2.224276 9 O 1.220701 2.506210 3.624378 3.403379 2.224286 10 C 3.780079 2.433583 2.829257 4.165929 4.541197 11 C 4.166046 2.829390 2.433671 3.780144 4.541281 12 C 3.513243 2.559789 1.601365 2.543805 3.463008 13 C 3.444253 2.976334 2.549522 2.896631 3.342354 14 C 2.896513 2.549419 2.976252 3.444197 3.342279 15 C 2.543621 1.601132 2.559582 3.513047 3.462833 16 H 4.561096 3.210026 3.788818 5.173769 5.480603 17 H 5.173926 3.788986 3.210181 4.561229 5.480740 18 H 4.375273 3.529814 2.238881 2.859800 4.035673 19 H 3.358858 3.329926 2.746858 2.462774 2.834514 20 H 2.462704 2.746830 3.329911 3.358853 2.834482 21 H 2.859640 2.238704 3.529662 4.375123 4.035536 22 H 4.539592 4.015501 3.540772 3.914912 4.414655 23 H 3.914754 3.540596 4.015394 4.539566 4.414600 6 7 8 9 10 6 H 0.000000 7 H 2.446922 0.000000 8 O 4.395540 2.914625 0.000000 9 O 2.914595 4.395626 4.424414 0.000000 10 C 2.718155 3.267511 5.168043 4.556534 0.000000 11 C 3.267742 2.718160 4.556580 5.168154 1.344140 12 C 3.360510 2.234756 3.167308 4.628248 2.387671 13 C 4.008251 3.512962 3.467454 4.331080 2.882855 14 C 3.512907 4.008129 4.331035 3.467357 2.502911 15 C 2.234608 3.360253 4.628068 3.167181 1.497090 16 H 3.172781 4.057538 6.206709 5.191829 1.094060 17 H 4.057818 3.172883 5.191953 6.206849 2.170585 18 H 4.264845 2.535221 3.062107 5.535583 3.354273 19 H 4.425699 3.740431 2.767856 4.216534 3.874923 20 H 3.740424 4.425670 4.216521 2.767800 3.455607 21 H 2.535082 4.264643 5.535443 3.061979 2.188740 22 H 4.993745 4.389947 4.300913 5.361106 3.360713 23 H 4.389796 4.993572 5.361123 4.300754 2.860292 11 12 13 14 15 11 C 0.000000 12 C 1.497075 0.000000 13 C 2.502931 1.534406 0.000000 14 C 2.882822 2.504520 1.522272 0.000000 15 C 2.387709 2.573993 2.504569 1.534422 0.000000 16 H 2.170589 3.436129 3.931342 3.387475 2.253206 17 H 1.094061 2.253216 3.387501 3.931306 3.436162 18 H 2.188758 1.116563 2.190381 3.480575 3.690326 19 H 3.455596 2.167522 1.123254 2.177843 3.253404 20 H 3.874944 3.253430 2.177841 1.123252 2.167557 21 H 3.354284 3.690335 3.480590 2.190352 1.116575 22 H 2.860416 2.195021 1.118541 2.185370 3.283031 23 H 3.360560 3.282914 2.185367 1.118542 2.194983 16 17 18 19 20 16 H 0.000000 17 H 2.614668 0.000000 18 H 4.327983 2.482796 0.000000 19 H 4.947972 4.301517 2.518756 0.000000 20 H 4.301508 4.947990 4.163679 2.286910 0.000000 21 H 2.482731 4.327981 4.806467 4.163657 2.518773 22 H 4.294281 3.519450 2.517789 1.802970 2.923290 23 H 3.519315 4.294109 4.179445 2.923372 1.802973 21 22 23 21 H 0.000000 22 H 4.179479 0.000000 23 H 2.517649 2.315421 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2739466 0.9235809 0.6916140 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0568926501 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.151434328991 A.U. after 12 cycles Convg = 0.3630D-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=6.22D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.03D-07 Max=6.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.38D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=6.91D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006371780 -0.000266616 0.007154769 2 6 -0.014849490 -0.002477213 0.021935891 3 6 -0.014892843 0.002502379 0.021975033 4 6 -0.006379555 0.000270810 0.007165257 5 8 0.000256905 0.000003265 -0.010723984 6 1 0.000092698 0.001425026 0.000895398 7 1 0.000092096 -0.001422599 0.000897768 8 8 0.002429950 -0.001582000 -0.003339007 9 8 0.002427765 0.001585147 -0.003337856 10 6 0.000343375 0.000244040 0.000796796 11 6 0.000354216 -0.000248798 0.000795940 12 6 0.019632052 -0.005373998 -0.015515318 13 6 0.000892188 0.000008993 -0.007260773 14 6 0.000885309 -0.000012347 -0.007251224 15 6 0.019561684 0.005345807 -0.015470377 16 1 -0.001307002 -0.000542065 0.003087799 17 1 -0.001305843 0.000542083 0.003088945 18 1 0.000998244 -0.000346420 -0.000926448 19 1 -0.000712521 0.000200445 0.000888397 20 1 -0.000712274 -0.000201335 0.000886840 21 1 0.000995332 0.000344465 -0.000924865 22 1 -0.001215857 0.000167594 -0.002411369 23 1 -0.001214647 -0.000166664 -0.002407612 ------------------------------------------------------------------- Cartesian Forces: Max 0.021975033 RMS 0.006832392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26508 NET REACTION COORDINATE UP TO THIS POINT = 3.97941 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328595 -1.140752 -0.205853 2 6 0 0.023422 -0.775842 -0.880150 3 6 0 0.023262 0.775820 -0.880160 4 6 0 1.328414 1.140923 -0.205939 5 8 0 2.007255 0.000148 0.240009 6 1 0 -0.032590 -1.211911 -1.906742 7 1 0 -0.032901 1.211851 -1.906754 8 8 0 1.830467 2.211560 0.095761 9 8 0 1.830791 -2.211310 0.095898 10 6 0 -2.389036 -0.672073 -0.672465 11 6 0 -2.389224 0.671730 -0.672396 12 6 0 -1.186239 1.284088 -0.016952 13 6 0 -1.026760 0.761115 1.418833 14 6 0 -1.026604 -0.761241 1.418779 15 6 0 -1.185931 -1.284216 -0.017029 16 1 0 -3.132658 -1.312472 -1.155398 17 1 0 -3.133029 1.311968 -1.155262 18 1 0 -1.216997 2.401199 -0.019747 19 1 0 -0.056763 1.145580 1.833566 20 1 0 -0.056567 -1.145533 1.833575 21 1 0 -1.216541 -2.401338 -0.019795 22 1 0 -1.844987 1.158438 2.069680 23 1 0 -1.844811 -1.158772 2.069525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513709 0.000000 3 C 2.414919 1.551662 0.000000 4 C 2.281675 2.414861 1.513704 0.000000 5 O 1.400367 2.406765 2.406798 1.400379 0.000000 6 H 2.179659 1.116773 2.237870 3.206383 3.199781 7 H 3.206474 2.237859 1.116769 2.179675 3.199852 8 O 3.403064 3.625243 2.505946 1.220387 2.223152 9 O 1.220389 2.505957 3.625299 3.403079 2.223163 10 C 3.775999 2.423603 2.821118 4.162215 4.540029 11 C 4.162323 2.821256 2.423652 3.776051 4.540103 12 C 3.498560 2.540020 1.570464 2.525806 3.451512 13 C 3.435753 2.958115 2.527475 2.886345 3.342745 14 C 2.886246 2.527418 2.958022 3.435701 3.342680 15 C 2.525683 1.570336 2.539860 3.498416 3.451390 16 H 4.564417 3.213187 3.794279 5.178976 5.485330 17 H 5.179122 3.794446 3.213302 4.564532 5.485452 18 H 4.365786 3.517460 2.218200 2.846416 4.028439 19 H 3.362404 3.326042 2.739971 2.465425 2.848089 20 H 2.465352 2.739959 3.326008 3.362390 2.848052 21 H 2.846298 2.218097 3.517338 4.365668 4.028336 22 H 4.531660 3.991727 3.512592 3.905025 4.419174 23 H 3.904891 3.512479 3.991614 4.531632 4.419122 6 7 8 9 10 6 H 0.000000 7 H 2.423762 0.000000 8 O 4.381912 2.912323 0.000000 9 O 2.912311 4.382008 4.422870 0.000000 10 C 2.714350 3.259449 5.168144 4.557035 0.000000 11 C 3.259668 2.714338 4.557075 5.168242 1.343803 12 C 3.336498 2.215121 3.158073 4.618767 2.388092 13 C 3.992574 3.500064 3.466707 4.330250 2.878081 14 C 3.500036 3.992457 4.330217 3.466615 2.497494 15 C 2.215047 3.336299 4.618639 3.157984 1.500592 16 H 3.191403 4.067584 6.214243 5.197064 1.093760 17 H 4.067851 3.191483 5.197175 6.214371 2.173255 18 H 4.244777 2.525357 3.055543 5.529703 3.353314 19 H 4.421341 3.740984 2.778114 4.225052 3.876023 20 H 3.740982 4.421299 4.225041 2.778043 3.456127 21 H 2.525280 4.244614 5.529597 3.055442 2.188853 22 H 4.971445 4.370187 4.302834 5.363055 3.341574 23 H 4.370087 4.971284 5.363073 4.302684 2.837528 11 12 13 14 15 11 C 0.000000 12 C 1.500587 0.000000 13 C 2.497506 1.536363 0.000000 14 C 2.878047 2.504032 1.522356 0.000000 15 C 2.388126 2.568304 2.504079 1.536370 0.000000 16 H 2.173257 3.439002 3.919341 3.371307 2.255312 17 H 1.093760 2.255332 3.371316 3.919300 3.439032 18 H 2.188865 1.117538 2.189880 3.479458 3.685547 19 H 3.456118 2.172399 1.122814 2.179130 3.256322 20 H 3.876032 3.256327 2.179127 1.122812 2.172425 21 H 3.353330 3.685551 3.479479 2.189861 1.117545 22 H 2.837615 2.191750 1.118464 2.185999 3.279523 23 H 3.341445 3.279431 2.185995 1.118465 2.191704 16 17 18 19 20 16 H 0.000000 17 H 2.624440 0.000000 18 H 4.330221 2.479315 0.000000 19 H 4.943386 4.292341 2.521406 0.000000 20 H 4.292338 4.943387 4.166618 2.291113 0.000000 21 H 2.479259 4.330225 4.802537 4.166613 2.521421 22 H 4.261998 3.476043 2.510882 1.803790 2.926171 23 H 3.475961 4.261844 4.175236 2.926232 1.803792 21 22 23 21 H 0.000000 22 H 4.175267 0.000000 23 H 2.510767 2.317211 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2795032 0.9270732 0.6924423 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.6027036648 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.155236620357 A.U. after 12 cycles Convg = 0.3962D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.11D-03 Max=3.01D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.72D-04 Max=4.33D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.16D-04 Max=1.19D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.43D-05 Max=2.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.41D-06 Max=5.36D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.31D-07 Max=5.60D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.00D-07 Max=5.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.03D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.12D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004697469 -0.000353622 0.006550517 2 6 -0.006255327 -0.000318259 0.013413549 3 6 -0.006273296 0.000333717 0.013435682 4 6 -0.004703723 0.000358838 0.006562479 5 8 0.001349213 0.000003700 -0.009250258 6 1 0.000223387 0.001012698 0.000606260 7 1 0.000223318 -0.001010168 0.000608070 8 8 0.002437265 -0.000979620 -0.002950069 9 8 0.002434207 0.000984755 -0.002949349 10 6 -0.000059156 -0.000011650 0.001475763 11 6 -0.000046104 0.000006538 0.001473312 12 6 0.009799007 -0.001548909 -0.008997432 13 6 -0.000117807 0.000132348 -0.006098049 14 6 -0.000125213 -0.000136628 -0.006087572 15 6 0.009752699 0.001527317 -0.008969361 16 1 -0.000993877 -0.000277585 0.002563638 17 1 -0.000992058 0.000277938 0.002564455 18 1 0.000693213 -0.000088726 -0.000746173 19 1 -0.000684056 0.000199862 0.000635747 20 1 -0.000683661 -0.000200704 0.000634403 21 1 0.000690616 0.000087171 -0.000744790 22 1 -0.000986078 -0.000010135 -0.001867494 23 1 -0.000985100 0.000011124 -0.001863329 ------------------------------------------------------------------- Cartesian Forces: Max 0.013435682 RMS 0.004091427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 4.24376 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323759 -1.141256 -0.197527 2 6 0 0.019090 -0.775602 -0.866881 3 6 0 0.018921 0.775594 -0.866873 4 6 0 1.323573 1.141434 -0.197596 5 8 0 2.009745 0.000152 0.231506 6 1 0 -0.027297 -1.199896 -1.900204 7 1 0 -0.027599 1.199869 -1.900197 8 8 0 1.833171 2.211070 0.093048 9 8 0 1.833491 -2.210813 0.093186 10 6 0 -2.389594 -0.672038 -0.669670 11 6 0 -2.389764 0.671688 -0.669605 12 6 0 -1.178071 1.283966 -0.025943 13 6 0 -1.028045 0.761359 1.411397 14 6 0 -1.027898 -0.761492 1.411356 15 6 0 -1.177810 -1.284117 -0.025993 16 1 0 -3.149403 -1.316535 -1.120700 17 1 0 -3.149744 1.316037 -1.120558 18 1 0 -1.208915 2.401637 -0.030135 19 1 0 -0.066794 1.148893 1.841792 20 1 0 -0.066595 -1.148858 1.841781 21 1 0 -1.208495 -2.401796 -0.030166 22 1 0 -1.860066 1.157167 2.045851 23 1 0 -1.859874 -1.157486 2.045754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511258 0.000000 3 C 2.413492 1.551196 0.000000 4 C 2.282690 2.413430 1.511254 0.000000 5 O 1.399091 2.402281 2.402317 1.399101 0.000000 6 H 2.174374 1.118004 2.229903 3.194612 3.183369 7 H 3.194702 2.229890 1.118004 2.174380 3.183433 8 O 3.403238 3.623889 2.504705 1.219954 2.222276 9 O 1.219956 2.504718 3.623949 3.403253 2.222288 10 C 3.772543 2.418962 2.816997 4.159224 4.540720 11 C 4.159312 2.817116 2.418982 3.772576 4.540775 12 C 3.488595 2.526300 1.548675 2.511574 3.446248 13 C 3.426305 2.940968 2.507359 2.874617 3.346602 14 C 2.874546 2.507339 2.940883 3.426262 3.346554 15 C 2.511510 1.548628 2.526193 3.488504 3.446180 16 H 4.570794 3.224342 3.805221 5.186641 5.493535 17 H 5.186762 3.805366 3.224418 4.570876 5.493628 18 H 4.358274 3.507562 2.202664 2.833665 4.024346 19 H 3.367082 3.323848 2.735610 2.468255 2.867863 20 H 2.468181 2.735601 3.323798 3.367056 2.867821 21 H 2.833599 2.202626 3.507482 4.358197 4.024288 22 H 4.522414 3.968731 3.487140 3.894722 4.427862 23 H 3.894623 3.487088 3.968635 4.522387 4.427818 6 7 8 9 10 6 H 0.000000 7 H 2.399765 0.000000 8 O 4.366816 2.908268 0.000000 9 O 2.908279 4.366920 4.421884 0.000000 10 C 2.715382 3.255342 5.169700 4.558972 0.000000 11 C 3.255526 2.715355 4.559004 5.169772 1.343725 12 C 3.317636 2.200792 3.152976 4.614887 2.389168 13 C 3.976772 3.487096 3.467890 4.331268 2.870415 14 C 3.487096 3.976672 4.331256 3.467802 2.488552 15 C 2.200782 3.317501 4.614815 3.152920 1.502459 16 H 3.220059 4.084797 6.224406 5.206005 1.093670 17 H 4.085026 3.220112 5.206089 6.224506 2.175676 18 H 4.226633 2.517318 3.050538 5.526857 3.354174 19 H 4.418246 3.742541 2.792166 4.237491 3.875387 20 H 3.742540 4.418194 4.237487 2.792071 3.454138 21 H 2.517308 4.226526 5.526794 3.050470 2.189983 22 H 4.948347 4.350983 4.308613 5.366428 3.316691 23 H 4.350945 4.948220 5.366452 4.308476 2.808877 11 12 13 14 15 11 C 0.000000 12 C 1.502460 0.000000 13 C 2.488552 1.536740 0.000000 14 C 2.870381 2.504452 1.522851 0.000000 15 C 2.389193 2.568083 2.504495 1.536745 0.000000 16 H 2.175676 3.441983 3.902476 3.349652 2.255352 17 H 1.093670 2.255372 3.349637 3.902428 3.442005 18 H 2.189989 1.118105 2.191173 3.480812 3.685888 19 H 3.454132 2.177525 1.122241 2.181413 3.262286 20 H 3.875379 3.262270 2.181409 1.122240 2.177539 21 H 3.354189 3.685890 3.480835 2.191164 1.118108 22 H 2.808910 2.184840 1.118684 2.185483 3.273817 23 H 3.316600 3.273755 2.185478 1.118685 2.184807 16 17 18 19 20 16 H 0.000000 17 H 2.632571 0.000000 18 H 4.333547 2.476765 0.000000 19 H 4.935298 4.278788 2.525454 0.000000 20 H 4.278799 4.935278 4.173126 2.297750 0.000000 21 H 2.476728 4.333553 4.803433 4.173139 2.525465 22 H 4.220028 3.422668 2.506476 1.804863 2.928469 23 H 3.422661 4.219907 4.171381 2.928501 1.804863 21 22 23 21 H 0.000000 22 H 4.171403 0.000000 23 H 2.506401 2.314653 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2851016 0.9296871 0.6924019 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0508221590 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.157417767927 A.U. after 12 cycles Convg = 0.4570D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.94D-03 Max=2.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.45D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.18D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.44D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=2.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=5.47D-07 Max=6.87D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.24D-08 Max=6.69D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=8.64D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.24D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001993441 -0.000383003 0.004893111 2 6 -0.000430461 0.000515770 0.005546136 3 6 -0.000426006 -0.000512171 0.005549563 4 6 -0.001994881 0.000388086 0.004903057 5 8 0.002886122 0.000003040 -0.006488187 6 1 0.000363197 0.000477457 0.000299192 7 1 0.000364091 -0.000476057 0.000299698 8 8 0.002399562 -0.000152436 -0.002063695 9 8 0.002396379 0.000159220 -0.002064286 10 6 -0.000977083 -0.000208513 0.001989008 11 6 -0.000965449 0.000204106 0.001985024 12 6 0.002214613 0.001003585 -0.003922285 13 6 -0.001518299 0.000244473 -0.003998744 14 6 -0.001523735 -0.000249148 -0.003991412 15 6 0.002196743 -0.001013753 -0.003912803 16 1 -0.000565398 0.000079369 0.001725535 17 1 -0.000563515 -0.000078993 0.001725489 18 1 0.000282351 0.000084572 -0.000476149 19 1 -0.000586048 0.000135725 0.000297917 20 1 -0.000585640 -0.000136469 0.000297253 21 1 0.000280877 -0.000085314 -0.000475437 22 1 -0.000627111 -0.000152513 -0.001060468 23 1 -0.000626868 0.000152968 -0.001057520 ------------------------------------------------------------------- Cartesian Forces: Max 0.006488187 RMS 0.002051102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26175 NET REACTION COORDINATE UP TO THIS POINT = 4.50551 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321830 -1.141927 -0.187794 2 6 0 0.019956 -0.774839 -0.857744 3 6 0 0.019802 0.774834 -0.857735 4 6 0 1.321645 1.142117 -0.187845 5 8 0 2.017172 0.000157 0.221554 6 1 0 -0.015878 -1.192169 -1.895074 7 1 0 -0.016147 1.192161 -1.895063 8 8 0 1.838133 2.211530 0.090082 9 8 0 1.838447 -2.211259 0.090216 10 6 0 -2.393099 -0.672117 -0.663886 11 6 0 -2.393243 0.671758 -0.663834 12 6 0 -1.176150 1.286855 -0.033339 13 6 0 -1.033871 0.761888 1.403401 14 6 0 -1.033735 -0.762033 1.403375 15 6 0 -1.175920 -1.287023 -0.033373 16 1 0 -3.169737 -1.317048 -1.084498 17 1 0 -3.170030 1.316556 -1.084375 18 1 0 -1.205150 2.404647 -0.041275 19 1 0 -0.080840 1.152220 1.847759 20 1 0 -0.080640 -1.152205 1.847737 21 1 0 -1.204758 -2.404821 -0.041294 22 1 0 -1.877658 1.153577 2.025248 23 1 0 -1.877458 -1.153888 2.025203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509457 0.000000 3 C 2.412068 1.549673 0.000000 4 C 2.284044 2.412027 1.509452 0.000000 5 O 1.398364 2.398827 2.398849 1.398370 0.000000 6 H 2.169514 1.118705 2.224061 3.186296 3.167814 7 H 3.186364 2.224056 1.118706 2.169513 3.167859 8 O 3.404330 3.622504 2.503753 1.219692 2.222501 9 O 1.219694 2.503765 3.622545 3.404339 2.222510 10 C 3.774663 2.423008 2.820166 4.161416 4.548235 11 C 4.161470 2.820244 2.423017 3.774679 4.548266 12 C 3.487512 2.522081 1.540161 2.506752 3.452227 13 C 3.421365 2.929993 2.494620 2.867943 3.359443 14 C 2.867895 2.494612 2.929935 3.421342 3.359414 15 C 2.506722 1.540144 2.522020 3.487466 3.452196 16 H 4.583548 3.243386 3.821067 5.198461 5.508614 17 H 5.198538 3.821165 3.243433 4.583595 5.508667 18 H 4.357210 3.503803 2.196225 2.828455 4.029145 19 H 3.372547 3.323171 2.733541 2.471994 2.893691 20 H 2.471925 2.733524 3.323123 3.372523 2.893652 21 H 2.828428 2.196214 3.503759 4.357173 4.029123 22 H 4.517036 3.953652 3.472087 3.890174 4.444478 23 H 3.890108 3.472066 3.953593 4.517022 4.444447 6 7 8 9 10 6 H 0.000000 7 H 2.384330 0.000000 8 O 4.354694 2.901425 0.000000 9 O 2.901455 4.354781 4.422789 0.000000 10 C 2.727170 3.262090 5.175636 4.565480 0.000000 11 C 3.262214 2.727148 4.565505 5.175672 1.343875 12 C 3.310263 2.195585 3.155339 4.619509 2.390841 13 C 3.966684 3.478615 3.474864 4.337541 2.859641 14 C 3.478622 3.966618 4.337562 3.474776 2.475787 15 C 2.195593 3.310185 4.619484 3.155297 1.502391 16 H 3.258751 4.110752 6.237729 5.221253 1.093626 17 H 4.110913 3.258783 5.221305 6.237787 2.176064 18 H 4.217585 2.514037 3.052232 5.530584 3.356388 19 H 4.416920 3.743595 2.809630 4.252718 3.870802 20 H 3.743585 4.416873 4.252735 2.809514 3.447637 21 H 2.514053 4.217527 5.530564 3.052189 2.191355 22 H 4.933322 4.339994 4.321022 5.373630 3.290939 23 H 4.339990 4.933246 5.373672 4.320898 2.780141 11 12 13 14 15 11 C 0.000000 12 C 1.502392 0.000000 13 C 2.475778 1.536247 0.000000 14 C 2.859611 2.506466 1.523921 0.000000 15 C 2.390854 2.573878 2.506498 1.536254 0.000000 16 H 2.176063 3.443782 3.882466 3.325667 2.254123 17 H 1.093625 2.254132 3.325637 3.882420 3.443792 18 H 2.191358 1.118196 2.194330 3.484861 3.691794 19 H 3.447630 2.180909 1.121643 2.183999 3.269215 20 H 3.870783 3.269190 2.183995 1.121642 2.180915 21 H 3.356395 3.691795 3.484880 2.194326 1.118197 22 H 2.780133 2.178912 1.118968 2.183688 3.269080 23 H 3.290887 3.269045 2.183684 1.118968 2.178902 16 17 18 19 20 16 H 0.000000 17 H 2.633604 0.000000 18 H 4.335773 2.476439 0.000000 19 H 4.923079 4.262336 2.530038 0.000000 20 H 4.262358 4.923047 4.181397 2.304425 0.000000 21 H 2.476422 4.335776 4.809467 4.181418 2.530045 22 H 4.176598 3.371430 2.507580 1.805563 2.928722 23 H 3.371475 4.176518 4.169592 2.928730 1.805562 21 22 23 21 H 0.000000 22 H 4.169602 0.000000 23 H 2.507542 2.307465 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2893581 0.9291706 0.6903830 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1358556276 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158546138087 A.U. after 12 cycles Convg = 0.4022D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.55D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.53D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.21D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.18D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=3.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.01D-07 Max=8.65D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.91D-08 Max=6.19D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.34D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305825 -0.000211418 0.002393301 2 6 0.000642056 0.000139115 0.001860608 3 6 0.000647461 -0.000138998 0.001859169 4 6 0.000307823 0.000214924 0.002397488 5 8 0.003503423 0.000001594 -0.003562381 6 1 0.000291071 0.000117048 0.000140125 7 1 0.000291992 -0.000116935 0.000140067 8 8 0.002134180 0.000171131 -0.000964371 9 8 0.002132169 -0.000165684 -0.000966325 10 6 -0.001677134 -0.000196711 0.001682133 11 6 -0.001670400 0.000194100 0.001677687 12 6 -0.000218160 0.000847807 -0.001788145 13 6 -0.002296654 0.000186887 -0.001825330 14 6 -0.002299376 -0.000190857 -0.001822267 15 6 -0.000224439 -0.000851466 -0.001784597 16 1 -0.000215410 0.000206917 0.000865595 17 1 -0.000214472 -0.000206568 0.000864685 18 1 0.000019108 0.000059045 -0.000237108 19 1 -0.000401241 0.000031782 0.000069358 20 1 -0.000401137 -0.000032357 0.000069336 21 1 0.000018615 -0.000059319 -0.000236938 22 1 -0.000337535 -0.000094604 -0.000416547 23 1 -0.000337765 0.000094570 -0.000415541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003562381 RMS 0.001173498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25993 NET REACTION COORDINATE UP TO THIS POINT = 4.76544 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324833 -1.142248 -0.181219 2 6 0 0.022485 -0.774532 -0.851191 3 6 0 0.022347 0.774528 -0.851188 4 6 0 1.324658 1.142449 -0.181261 5 8 0 2.029101 0.000161 0.211694 6 1 0 -0.004485 -1.189134 -1.890340 7 1 0 -0.004719 1.189126 -1.890337 8 8 0 1.845420 2.212024 0.087997 9 8 0 1.845729 -2.211738 0.088123 10 6 0 -2.399960 -0.672167 -0.657539 11 6 0 -2.400082 0.671801 -0.657506 12 6 0 -1.178006 1.288931 -0.039023 13 6 0 -1.044821 0.762366 1.397875 14 6 0 -1.044695 -0.762528 1.397860 15 6 0 -1.177796 -1.289111 -0.039043 16 1 0 -3.188186 -1.316055 -1.057150 17 1 0 -3.188433 1.315565 -1.057071 18 1 0 -1.206093 2.406671 -0.050391 19 1 0 -0.096889 1.153460 1.851363 20 1 0 -0.096698 -1.153470 1.851343 21 1 0 -1.205718 -2.406856 -0.050406 22 1 0 -1.895703 1.151695 2.011615 23 1 0 -1.895510 -1.152008 2.011595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510030 0.000000 3 C 2.412335 1.549060 0.000000 4 C 2.284696 2.412318 1.510027 0.000000 5 O 1.398381 2.399246 2.399255 1.398383 0.000000 6 H 2.165728 1.119130 2.221830 3.181800 3.157284 7 H 3.181839 2.221828 1.119131 2.165725 3.157309 8 O 3.405088 3.622800 2.504407 1.219706 2.222921 9 O 1.219707 2.504414 3.622818 3.405091 2.222923 10 C 3.784434 2.432327 2.828073 4.170425 4.563350 11 C 4.170446 2.828113 2.432331 3.784443 4.563362 12 C 3.492142 2.521642 1.537879 2.510979 3.465447 13 C 3.425836 2.925662 2.489434 2.872728 3.381861 14 C 2.872689 2.489427 2.925635 3.425841 3.381849 15 C 2.510963 1.537872 2.521613 3.492132 3.465441 16 H 4.600523 3.262526 3.836729 5.213174 5.528334 17 H 5.213208 3.836780 3.262548 4.600544 5.528356 18 H 4.360910 3.502961 2.194136 2.831976 4.040602 19 H 3.379786 3.321927 2.731591 2.480418 2.922062 20 H 2.480360 2.731573 3.321901 3.379789 2.922042 21 H 2.831967 2.194133 3.502942 4.360904 4.040604 22 H 4.521344 3.947842 3.466528 3.896089 4.468762 23 H 3.896042 3.466517 3.947816 4.521353 4.468748 6 7 8 9 10 6 H 0.000000 7 H 2.378261 0.000000 8 O 4.347854 2.895365 0.000000 9 O 2.895397 4.347912 4.423761 0.000000 10 C 2.743238 3.274352 5.186292 4.577353 0.000000 11 C 3.274423 2.743221 4.577374 5.186297 1.343968 12 C 3.308374 2.194067 3.163754 4.627507 2.391995 13 C 3.962703 3.475093 3.488664 4.349256 2.849388 14 C 3.475095 3.962668 4.349306 3.488577 2.463650 15 C 2.194073 3.308332 4.627517 3.163718 1.502279 16 H 3.293368 4.135771 6.252671 5.239676 1.093427 17 H 4.135865 3.293380 5.239704 6.252689 2.175407 18 H 4.214154 2.512193 3.060845 5.537373 3.357557 19 H 4.415498 3.743005 2.828883 4.267005 3.864147 20 H 3.742989 4.415471 4.267055 2.828763 3.439645 21 H 2.512203 4.214123 5.537386 3.060815 2.191796 22 H 4.927620 4.336179 4.338272 5.386169 3.271870 23 H 4.336180 4.927583 5.386232 4.338161 2.758440 11 12 13 14 15 11 C 0.000000 12 C 1.502279 0.000000 13 C 2.463641 1.536126 0.000000 14 C 2.849369 2.508164 1.524894 0.000000 15 C 2.391999 2.578042 2.508182 1.536130 0.000000 16 H 2.175407 3.444323 3.865359 3.305756 2.253650 17 H 1.093426 2.253652 3.305732 3.865329 3.444326 18 H 2.191797 1.118151 2.197094 3.488166 3.695908 19 H 3.439639 2.181908 1.121241 2.185180 3.272331 20 H 3.864132 3.272313 2.185177 1.121241 2.181910 21 H 3.357559 3.695908 3.488177 2.197093 1.118151 22 H 2.758425 2.176933 1.119041 2.182925 3.267740 23 H 3.271846 3.267725 2.182923 1.119041 2.176931 16 17 18 19 20 16 H 0.000000 17 H 2.631620 0.000000 18 H 4.336006 2.476608 0.000000 19 H 4.910608 4.247695 2.533286 0.000000 20 H 4.247714 4.910584 4.185923 2.306930 0.000000 21 H 2.476602 4.336006 4.813527 4.185938 2.533289 22 H 4.144590 3.333893 2.510457 1.805939 2.928462 23 H 3.333935 4.144548 4.170285 2.928463 1.805937 21 22 23 21 H 0.000000 22 H 4.170288 0.000000 23 H 2.510440 2.303703 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2924574 0.9250182 0.6867971 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8758969248 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159170586613 A.U. after 12 cycles Convg = 0.2436D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.07D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.13D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.25D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.20D-06 Max=3.55D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=8.09D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.94D-08 Max=6.25D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.21D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.74D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000799088 -0.000027461 0.000713532 2 6 0.000388653 0.000032080 0.000990303 3 6 0.000390791 -0.000031890 0.000989172 4 6 0.000800382 0.000029087 0.000714027 5 8 0.002564965 0.000000781 -0.002186726 6 1 0.000120050 0.000034502 0.000086081 7 1 0.000120393 -0.000034589 0.000086037 8 8 0.001684062 -0.000063021 -0.000351570 9 8 0.001683315 0.000065565 -0.000353526 10 6 -0.001255967 -0.000088626 0.000740304 11 6 -0.001252949 0.000087481 0.000737240 12 6 -0.000461515 0.000156885 -0.000677545 13 6 -0.001977436 0.000074606 -0.000541091 14 6 -0.001978922 -0.000076992 -0.000539637 15 6 -0.000463882 -0.000158300 -0.000675850 16 1 -0.000085393 0.000096732 0.000349920 17 1 -0.000085204 -0.000096392 0.000349072 18 1 -0.000029832 0.000004734 -0.000097366 19 1 -0.000247844 -0.000002423 0.000042345 20 1 -0.000247982 0.000002087 0.000042477 21 1 -0.000029986 -0.000004824 -0.000097346 22 1 -0.000217291 -0.000018299 -0.000160042 23 1 -0.000217496 0.000018275 -0.000159810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002564965 RMS 0.000727704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26191 NET REACTION COORDINATE UP TO THIS POINT = 5.02735 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329998 -1.142335 -0.178488 2 6 0 0.024310 -0.774398 -0.844057 3 6 0 0.024183 0.774395 -0.844061 4 6 0 1.329829 1.142545 -0.178530 5 8 0 2.042263 0.000164 0.199814 6 1 0 0.001760 -1.187123 -1.884506 7 1 0 0.001543 1.187110 -1.884513 8 8 0 1.854638 2.211304 0.086443 9 8 0 1.854946 -2.211009 0.086559 10 6 0 -2.406457 -0.672179 -0.654464 11 6 0 -2.406566 0.671809 -0.654449 12 6 0 -1.181390 1.289306 -0.041446 13 6 0 -1.059064 0.762614 1.396295 14 6 0 -1.058947 -0.762788 1.396288 15 6 0 -1.181191 -1.289493 -0.041457 16 1 0 -3.200454 -1.315936 -1.042257 17 1 0 -3.200669 1.315446 -1.042223 18 1 0 -1.209053 2.407012 -0.055224 19 1 0 -0.114919 1.153696 1.857079 20 1 0 -0.114743 -1.153728 1.857071 21 1 0 -1.208686 -2.407203 -0.055237 22 1 0 -1.915479 1.151423 2.002679 23 1 0 -1.915303 -1.151734 2.002668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511020 0.000000 3 C 2.412881 1.548793 0.000000 4 C 2.284880 2.412877 1.511019 0.000000 5 O 1.398477 2.400363 2.400365 1.398477 0.000000 6 H 2.162572 1.119547 2.220492 3.178282 3.149236 7 H 3.178306 2.220491 1.119548 2.162570 3.149253 8 O 3.404752 3.623582 2.506215 1.219788 2.221981 9 O 1.219788 2.506218 3.623587 3.404753 2.221981 10 C 3.795879 2.440292 2.834878 4.180858 4.579623 11 C 4.180858 2.834894 2.440290 3.795885 4.579623 12 C 3.498390 2.521264 1.537118 2.519237 3.480234 13 C 3.437498 2.924941 2.488525 2.886387 3.410443 14 C 2.886353 2.488519 2.924939 3.437528 3.410447 15 C 2.519227 1.537115 2.521256 3.498402 3.480241 16 H 4.615325 3.275920 3.847993 5.226243 5.546254 17 H 5.226248 3.848013 3.275923 4.615330 5.546256 18 H 4.365758 3.502115 2.192846 2.839015 4.053272 19 H 3.391619 3.321606 2.731185 2.496222 2.954758 20 H 2.496179 2.731176 3.321607 3.391656 2.954766 21 H 2.839014 2.192845 3.502110 4.365772 4.053287 22 H 4.533425 3.946577 3.465309 3.910214 4.498826 23 H 3.910180 3.465303 3.946574 4.533456 4.498830 6 7 8 9 10 6 H 0.000000 7 H 2.374234 0.000000 8 O 4.343629 2.892681 0.000000 9 O 2.892705 4.343667 4.422313 0.000000 10 C 2.752759 3.281531 5.198111 4.590933 0.000000 11 C 3.281571 2.752741 4.590951 5.198098 1.343989 12 C 3.305967 2.192412 3.175517 4.635507 2.392489 13 C 3.961121 3.474016 3.507717 4.364550 2.842483 14 C 3.474014 3.961111 4.364619 3.507635 2.455519 15 C 2.192416 3.305946 4.635536 3.175486 1.502708 16 H 3.313631 4.150593 6.266526 5.256658 1.093269 17 H 4.150644 3.313621 5.256670 6.266520 2.175266 18 H 4.210719 2.509981 3.073203 5.543853 3.357720 19 H 4.415032 3.743553 2.851814 4.282096 3.859120 20 H 3.743540 4.415031 4.282176 2.851706 3.433897 21 H 2.509980 4.210700 5.543883 3.073181 2.191811 22 H 4.924917 4.334340 4.359942 5.403107 3.259906 23 H 4.334341 4.924903 5.403184 4.359852 2.744368 11 12 13 14 15 11 C 0.000000 12 C 1.502708 0.000000 13 C 2.455516 1.536055 0.000000 14 C 2.842476 2.508617 1.525402 0.000000 15 C 2.392490 2.578798 2.508622 1.536057 0.000000 16 H 2.175267 3.444637 3.853888 3.292192 2.253824 17 H 1.093269 2.253825 3.292183 3.853877 3.444638 18 H 2.191811 1.118133 2.198510 3.489563 3.696635 19 H 3.433895 2.181776 1.121016 2.185504 3.272696 20 H 3.859116 3.272693 2.185503 1.121016 2.181777 21 H 3.357720 3.696635 3.489566 2.198510 1.118133 22 H 2.744362 2.176314 1.119071 2.183016 3.267374 23 H 3.259896 3.267369 2.183016 1.119071 2.176314 16 17 18 19 20 16 H 0.000000 17 H 2.631382 0.000000 18 H 4.335926 2.476332 0.000000 19 H 4.901607 4.237212 2.534725 0.000000 20 H 4.237219 4.901599 4.187273 2.307424 0.000000 21 H 2.476330 4.335926 4.814215 4.187276 2.534726 22 H 4.124397 3.309085 2.512072 1.806439 2.928749 23 H 3.309100 4.124380 4.171136 2.928751 1.806438 21 22 23 21 H 0.000000 22 H 4.171138 0.000000 23 H 2.512068 2.303156 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949737 0.9190673 0.6829505 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4875230511 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159530960675 A.U. after 11 cycles Convg = 0.8995D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.82D-03 Max=2.37D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.03D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=3.56D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=7.62D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.96D-08 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.14D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.72D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000520744 0.000009479 0.000141066 2 6 0.000105713 0.000005505 0.000699249 3 6 0.000106252 -0.000005474 0.000698694 4 6 0.000521011 -0.000009024 0.000140935 5 8 0.001408632 0.000000290 -0.001635320 6 1 0.000024866 0.000015272 0.000055006 7 1 0.000024949 -0.000015327 0.000054967 8 8 0.001121391 -0.000167432 -0.000208115 9 8 0.001121442 0.000168252 -0.000209266 10 6 -0.000467406 -0.000025077 0.000033124 11 6 -0.000466441 0.000024728 0.000032011 12 6 -0.000336456 0.000000723 -0.000009723 13 6 -0.001335708 0.000025736 0.000060501 14 6 -0.001336495 -0.000026558 0.000061099 15 6 -0.000337143 -0.000001148 -0.000009068 16 1 -0.000018629 0.000026069 0.000071539 17 1 -0.000018643 -0.000025903 0.000071190 18 1 -0.000026106 -0.000004108 -0.000014335 19 1 -0.000161102 -0.000004654 0.000053699 20 1 -0.000161251 0.000004524 0.000053793 21 1 -0.000026149 0.000004091 -0.000014323 22 1 -0.000131678 -0.000006047 -0.000063373 23 1 -0.000131791 0.000006083 -0.000063350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635320 RMS 0.000438496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26174 NET REACTION COORDINATE UP TO THIS POINT = 5.28909 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334757 -1.142513 -0.177902 2 6 0 0.024646 -0.774469 -0.835516 3 6 0 0.024523 0.774465 -0.835524 4 6 0 1.334589 1.142726 -0.177945 5 8 0 2.054469 0.000166 0.185395 6 1 0 0.002749 -1.185250 -1.877231 7 1 0 0.002539 1.185231 -1.877244 8 8 0 1.863872 2.210046 0.084216 9 8 0 1.864183 -2.209747 0.084323 10 6 0 -2.409235 -0.672188 -0.656110 11 6 0 -2.409338 0.671817 -0.656104 12 6 0 -1.185124 1.289294 -0.039763 13 6 0 -1.074323 0.762680 1.398698 14 6 0 -1.074213 -0.762859 1.398696 15 6 0 -1.184929 -1.289483 -0.039768 16 1 0 -3.203561 -1.316101 -1.042723 17 1 0 -3.203763 1.315612 -1.042711 18 1 0 -1.212692 2.406990 -0.054445 19 1 0 -0.133699 1.153696 1.866371 20 1 0 -0.133537 -1.153742 1.866375 21 1 0 -1.212329 -2.407184 -0.054456 22 1 0 -1.935812 1.151458 1.997930 23 1 0 -1.935650 -1.151763 1.997921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511391 0.000000 3 C 2.413294 1.548934 0.000000 4 C 2.285239 2.413293 1.511390 0.000000 5 O 1.398458 2.400520 2.400520 1.398459 0.000000 6 H 2.159581 1.119996 2.219484 3.175034 3.141527 7 H 3.175053 2.219485 1.119997 2.159579 3.141541 8 O 3.404163 3.624360 2.507992 1.219853 2.220391 9 O 1.219853 2.507992 3.624361 3.404163 2.220391 10 C 3.803599 2.442627 2.836930 4.187932 4.591824 11 C 4.187926 2.836937 2.442623 3.803601 4.591820 12 C 3.504649 2.521087 1.536727 2.527752 3.493925 13 C 3.452404 2.926135 2.489849 2.903979 3.441347 14 C 2.903952 2.489845 2.926145 3.452445 3.441360 15 C 2.527746 1.536726 2.521088 3.504669 3.493937 16 H 4.623243 3.279881 3.851483 5.233400 5.557671 17 H 5.233396 3.851492 3.279877 4.623240 5.557666 18 H 4.370779 3.501822 2.192241 2.846446 4.065054 19 H 3.407050 3.323113 2.732963 2.516986 2.990718 20 H 2.516959 2.732962 3.323134 3.407110 2.990747 21 H 2.846450 2.192241 3.501822 4.370801 4.065074 22 H 4.548975 3.947278 3.466049 3.928107 4.531346 23 H 3.928085 3.466046 3.947283 4.549015 4.531362 6 7 8 9 10 6 H 0.000000 7 H 2.370481 0.000000 8 O 4.340402 2.891735 0.000000 9 O 2.891752 4.340431 4.419793 0.000000 10 C 2.751734 3.279913 5.207188 4.601569 0.000000 11 C 3.279942 2.751714 4.601582 5.207171 1.344006 12 C 3.303135 2.190367 3.187402 4.642947 2.392853 13 C 3.960584 3.474187 3.529267 4.381520 2.839555 14 C 3.474185 3.960585 4.381595 3.529197 2.452087 15 C 2.190369 3.303122 4.642981 3.187377 1.503281 16 H 3.315712 4.151164 6.275555 5.267909 1.093182 17 H 4.151199 3.315693 5.267913 6.275543 2.175335 18 H 4.207616 2.508401 3.085978 5.549836 3.357835 19 H 4.416315 3.746226 2.877889 4.298834 3.856790 20 H 3.746218 4.416332 4.298931 2.877801 3.431271 21 H 2.508395 4.207601 5.549870 3.085963 2.191981 22 H 4.922915 4.333049 4.384120 5.422135 3.254803 23 H 4.333049 4.922908 5.422214 4.384053 2.738276 11 12 13 14 15 11 C 0.000000 12 C 1.503282 0.000000 13 C 2.452088 1.535829 0.000000 14 C 2.839552 2.508545 1.525539 0.000000 15 C 2.392853 2.578777 2.508544 1.535829 0.000000 16 H 2.175335 3.445011 3.849094 3.286446 2.254218 17 H 1.093182 2.254219 3.286446 3.849089 3.445011 18 H 2.191981 1.118133 2.198756 3.489805 3.696607 19 H 3.431271 2.181107 1.120885 2.185513 3.272243 20 H 3.856791 3.272250 2.185514 1.120885 2.181108 21 H 3.357835 3.696607 3.489805 2.198757 1.118133 22 H 2.738280 2.175942 1.119103 2.183127 3.267145 23 H 3.254793 3.267140 2.183128 1.119103 2.175942 16 17 18 19 20 16 H 0.000000 17 H 2.631713 0.000000 18 H 4.336088 2.476316 0.000000 19 H 4.897630 4.232525 2.534661 0.000000 20 H 4.232524 4.897629 4.187235 2.307437 0.000000 21 H 2.476315 4.336088 4.814174 4.187228 2.534659 22 H 4.116019 3.298506 2.512271 1.806910 2.929069 23 H 3.298503 4.116004 4.171283 2.929074 1.806909 21 22 23 21 H 0.000000 22 H 4.171289 0.000000 23 H 2.512275 2.303222 0.000000 Symmetry turned off 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 0.9132863 0.6797145 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0995088700 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159743123414 A.U. after 11 cycles Convg = 0.9118D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.05D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=3.50D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=7.11D-06 LinEq1: Iter= 8 NonCon= 3 RMS=9.98D-08 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.60D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294467 0.000018234 0.000021420 2 6 0.000010990 0.000002407 0.000491851 3 6 0.000011068 -0.000002504 0.000491655 4 6 0.000294416 -0.000018231 0.000021421 5 8 0.000693800 0.000000048 -0.001111885 6 1 -0.000002037 0.000007749 0.000036569 7 1 -0.000002019 -0.000007778 0.000036554 8 8 0.000581082 -0.000095433 -0.000205551 9 8 0.000581410 0.000095634 -0.000206115 10 6 -0.000045394 -0.000000683 -0.000179243 11 6 -0.000045243 0.000000664 -0.000179438 12 6 -0.000195920 -0.000006211 0.000188934 13 6 -0.000803351 0.000011224 0.000197237 14 6 -0.000803662 -0.000011298 0.000197424 15 6 -0.000196069 0.000006147 0.000189177 16 1 0.000003314 -0.000000788 -0.000028268 17 1 0.000003334 0.000000796 -0.000028316 18 1 -0.000015919 -0.000001803 0.000013784 19 1 -0.000104532 -0.000004820 0.000047255 20 1 -0.000104624 0.000004801 0.000047290 21 1 -0.000015933 0.000001800 0.000013807 22 1 -0.000069578 -0.000005231 -0.000027771 23 1 -0.000069601 0.000005275 -0.000027791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111885 RMS 0.000263323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26277 NET REACTION COORDINATE UP TO THIS POINT = 5.55185 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338956 -1.142714 -0.178015 2 6 0 0.024333 -0.774576 -0.826215 3 6 0 0.024211 0.774569 -0.826226 4 6 0 1.338787 1.142926 -0.178057 5 8 0 2.065600 0.000166 0.170609 6 1 0 0.001338 -1.183440 -1.869161 7 1 0 0.001131 1.183415 -1.869177 8 8 0 1.871667 2.209291 0.080814 9 8 0 1.871984 -2.208990 0.080914 10 6 0 -2.409088 -0.672202 -0.660415 11 6 0 -2.409190 0.671831 -0.660411 12 6 0 -1.188530 1.289313 -0.035739 13 6 0 -1.089355 0.762659 1.403209 14 6 0 -1.089249 -0.762837 1.403210 15 6 0 -1.188338 -1.289503 -0.035740 16 1 0 -3.200805 -1.316251 -1.052098 17 1 0 -3.201005 1.315761 -1.052091 18 1 0 -1.216103 2.407013 -0.050438 19 1 0 -0.152267 1.153622 1.877764 20 1 0 -0.152113 -1.153671 1.877774 21 1 0 -1.215742 -2.407207 -0.050442 22 1 0 -1.955702 1.151497 1.995429 23 1 0 -1.955549 -1.151795 1.995421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511265 0.000000 3 C 2.413443 1.549145 0.000000 4 C 2.285640 2.413444 1.511264 0.000000 5 O 1.398473 2.400136 2.400136 1.398473 0.000000 6 H 2.156584 1.120462 2.218566 3.171842 3.134128 7 H 3.171858 2.218567 1.120462 2.156583 3.134141 8 O 3.403926 3.624748 2.508832 1.219881 2.219438 9 O 1.219881 2.508833 3.624748 3.403925 2.219438 10 C 3.808139 2.441211 2.835769 4.192127 4.600600 11 C 4.192121 2.835775 2.441207 3.808140 4.600596 12 C 3.510439 2.521017 1.536415 2.535551 3.506258 13 C 3.468055 2.928092 2.492098 2.922478 3.471950 14 C 2.922457 2.492095 2.928104 3.468097 3.471967 15 C 2.535548 1.536415 2.521019 3.510459 3.506271 16 H 4.626399 3.278102 3.850101 5.236353 5.564440 17 H 5.236349 3.850108 3.278097 4.626394 5.564433 18 H 4.375519 3.501859 2.192053 2.853360 4.075703 19 H 3.423906 3.325753 2.736126 2.539637 3.027173 20 H 2.539621 2.736129 3.325781 3.423971 3.027211 21 H 2.853366 2.192053 3.501860 4.375540 4.075723 22 H 4.565308 3.948667 3.467545 3.946869 4.563596 23 H 3.946855 3.467543 3.948673 4.565347 4.563616 6 7 8 9 10 6 H 0.000000 7 H 2.366855 0.000000 8 O 4.337183 2.890292 0.000000 9 O 2.890305 4.337207 4.418281 0.000000 10 C 2.744555 3.273161 5.213184 4.608565 0.000000 11 C 3.273187 2.744537 4.608572 5.213171 1.344033 12 C 3.300262 2.188151 3.197616 4.649568 2.393224 13 C 3.960469 3.474868 3.550932 4.398715 2.838849 14 C 3.474866 3.960472 4.398783 3.550877 2.451272 15 C 2.188152 3.300250 4.649599 3.197599 1.503832 16 H 3.307408 4.143470 6.280358 5.273888 1.093174 17 H 4.143502 3.307389 5.273885 6.280350 2.175440 18 H 4.204910 2.507322 3.096876 5.555270 3.358103 19 H 4.418698 3.750198 2.905128 4.316645 3.856064 20 H 3.750194 4.418722 4.316742 2.905060 3.430475 21 H 2.507315 4.204896 5.555301 3.096869 2.192346 22 H 4.921076 4.331905 4.408336 5.441454 3.253451 23 H 4.331905 4.921069 5.441525 4.408289 2.736635 11 12 13 14 15 11 C 0.000000 12 C 1.503832 0.000000 13 C 2.451274 1.535504 0.000000 14 C 2.838846 2.508336 1.525496 0.000000 15 C 2.393225 2.578816 2.508334 1.535504 0.000000 16 H 2.175440 3.445460 3.848197 3.285342 2.254711 17 H 1.093174 2.254712 3.285344 3.848192 3.445460 18 H 2.192346 1.118137 2.198421 3.489575 3.696649 19 H 3.430475 2.180309 1.120798 2.185395 3.271666 20 H 3.856066 3.271676 2.185396 1.120798 2.180310 21 H 3.358103 3.696649 3.489574 2.198421 1.118137 22 H 2.736644 2.175590 1.119142 2.183149 3.266952 23 H 3.253436 3.266946 2.183149 1.119142 2.175590 16 17 18 19 20 16 H 0.000000 17 H 2.632012 0.000000 18 H 4.336480 2.476687 0.000000 19 H 4.896728 4.231447 2.533910 0.000000 20 H 4.231443 4.896729 4.186711 2.307293 0.000000 21 H 2.476686 4.336480 4.814220 4.186701 2.533906 22 H 4.114302 3.296232 2.511753 1.807271 2.929262 23 H 3.296222 4.114283 4.171023 2.929269 1.807271 21 22 23 21 H 0.000000 22 H 4.171031 0.000000 23 H 2.511758 2.303292 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964332 0.9082902 0.6770741 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7447601754 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159864979129 A.U. after 11 cycles Convg = 0.9206D-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 0.000164608 0.000026965 0.000007375 2 6 0.000014388 0.000006236 0.000267790 3 6 0.000014399 -0.000006311 0.000267731 4 6 0.000164528 -0.000027044 0.000007422 5 8 0.000252401 -0.000000006 -0.000567972 6 1 -0.000001870 0.000003545 0.000020306 7 1 -0.000001863 -0.000003558 0.000020301 8 8 0.000242012 -0.000035800 -0.000145747 9 8 0.000242220 0.000035834 -0.000146107 10 6 0.000034725 -0.000007307 -0.000117442 11 6 0.000034721 0.000007306 -0.000117500 12 6 -0.000101907 -0.000011395 0.000131243 13 6 -0.000400122 0.000009191 0.000120241 14 6 -0.000400163 -0.000009098 0.000120322 15 6 -0.000101937 0.000011409 0.000131376 16 1 0.000018485 0.000004293 -0.000019475 17 1 0.000018497 -0.000004300 -0.000019480 18 1 -0.000007635 -0.000001980 0.000010943 19 1 -0.000063567 -0.000004620 0.000027334 20 1 -0.000063602 0.000004635 0.000027346 21 1 -0.000007641 0.000001982 0.000010960 22 1 -0.000025344 -0.000005224 -0.000018481 23 1 -0.000025334 0.000005247 -0.000018487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567972 RMS 0.000131746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26493 NET REACTION COORDINATE UP TO THIS POINT = 5.81678 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343045 -1.142893 -0.178128 2 6 0 0.024007 -0.774654 -0.816597 3 6 0 0.023886 0.774644 -0.816611 4 6 0 1.342873 1.143101 -0.178163 5 8 0 2.075710 0.000164 0.157295 6 1 0 -0.000468 -1.181646 -1.860752 7 1 0 -0.000665 1.181614 -1.860772 8 8 0 1.879224 2.208894 0.075931 9 8 0 1.879551 -2.208597 0.076010 10 6 0 -2.407953 -0.672221 -0.665311 11 6 0 -2.408055 0.671846 -0.665314 12 6 0 -1.191707 1.289347 -0.031052 13 6 0 -1.104561 0.762624 1.408295 14 6 0 -1.104452 -0.762788 1.408302 15 6 0 -1.191513 -1.289534 -0.031042 16 1 0 -3.196260 -1.316396 -1.063563 17 1 0 -3.196460 1.315900 -1.063569 18 1 0 -1.219256 2.407054 -0.045573 19 1 0 -0.171328 1.153570 1.890203 20 1 0 -0.171167 -1.153598 1.890219 21 1 0 -1.218894 -2.407246 -0.045557 22 1 0 -1.975948 1.151493 1.993159 23 1 0 -1.975788 -1.151777 1.993162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510994 0.000000 3 C 2.413460 1.549298 0.000000 4 C 2.285994 2.413460 1.510994 0.000000 5 O 1.398530 2.399645 2.399644 1.398530 0.000000 6 H 2.153544 1.120937 2.217632 3.168614 3.127252 7 H 3.168624 2.217633 1.120937 2.153544 3.127259 8 O 3.403896 3.624913 2.509179 1.219898 2.218944 9 O 1.219898 2.509180 3.624913 3.403896 2.218944 10 C 3.811675 2.438813 2.833752 4.195403 4.607821 11 C 4.195400 2.833756 2.438811 3.811675 4.607819 12 C 3.516019 2.520941 1.536128 2.543055 3.517596 13 C 3.484036 2.930364 2.494743 2.941351 3.501495 14 C 2.941340 2.494742 2.930372 3.484062 3.501506 15 C 2.543054 1.536127 2.520941 3.516031 3.517604 16 H 4.628109 3.274843 3.847438 5.238014 5.569336 17 H 5.238013 3.847444 3.274840 4.628105 5.569331 18 H 4.380077 3.501920 2.191954 2.860011 4.085471 19 H 3.441665 3.329109 2.740170 2.563407 3.063086 20 H 2.563399 2.740173 3.329128 3.441708 3.063112 21 H 2.860016 2.191954 3.501921 4.380091 4.085485 22 H 4.581966 3.950265 3.469317 3.966016 4.594767 23 H 3.966010 3.469315 3.950268 4.581990 4.594781 6 7 8 9 10 6 H 0.000000 7 H 2.363260 0.000000 8 O 4.333560 2.887924 0.000000 9 O 2.887931 4.333575 4.417491 0.000000 10 C 2.735795 3.265098 5.218251 4.614402 0.000000 11 C 3.265115 2.735784 4.614404 5.218245 1.344067 12 C 3.297371 2.185878 3.207433 4.656147 2.393593 13 C 3.960539 3.475765 3.573494 4.416793 2.838566 14 C 3.475764 3.960542 4.416835 3.573464 2.450957 15 C 2.185879 3.297363 4.656165 3.207425 1.504360 16 H 3.296476 4.133694 6.283841 5.278116 1.093158 17 H 4.133715 3.296464 5.278112 6.283838 2.175541 18 H 4.202271 2.506315 3.107186 5.560721 3.358424 19 H 4.421774 3.754960 2.934289 4.336078 3.855730 20 H 3.754958 4.421790 4.336139 2.934251 3.430112 21 H 2.506310 4.202261 5.560741 3.107185 2.192777 22 H 4.919216 4.330755 4.433532 5.461734 3.252695 23 H 4.330754 4.919211 5.461777 4.433507 2.735731 11 12 13 14 15 11 C 0.000000 12 C 1.504360 0.000000 13 C 2.450958 1.535172 0.000000 14 C 2.838563 2.508109 1.525412 0.000000 15 C 2.393593 2.578881 2.508108 1.535172 0.000000 16 H 2.175541 3.445898 3.848067 3.285158 2.255179 17 H 1.093158 2.255179 3.285160 3.848063 3.445898 18 H 2.192777 1.118141 2.197963 3.489245 3.696721 19 H 3.430113 2.179639 1.120713 2.185264 3.271195 20 H 3.855731 3.271202 2.185264 1.120713 2.179640 21 H 3.358424 3.696721 3.489245 2.197963 1.118141 22 H 2.735737 2.175194 1.119196 2.183125 3.266702 23 H 3.252684 3.266697 2.183126 1.119196 2.175194 16 17 18 19 20 16 H 0.000000 17 H 2.632297 0.000000 18 H 4.336927 2.477150 0.000000 19 H 4.896497 4.231140 2.533102 0.000000 20 H 4.231137 4.896497 4.186171 2.307168 0.000000 21 H 2.477149 4.336927 4.814300 4.186164 2.533099 22 H 4.113781 3.295492 2.511065 1.807555 2.929381 23 H 3.295485 4.113767 4.170619 2.929386 1.807555 21 22 23 21 H 0.000000 22 H 4.170625 0.000000 23 H 2.511069 2.303270 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962196 0.9035799 0.6746010 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4011410878 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159909079128 A.U. after 11 cycles Convg = 0.8451D-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 0.000059263 0.000016608 0.000008076 2 6 0.000023887 0.000006469 0.000036215 3 6 0.000023854 -0.000006493 0.000036194 4 6 0.000059222 -0.000016758 0.000008115 5 8 -0.000092513 0.000000014 -0.000074685 6 1 0.000002018 -0.000000093 0.000003411 7 1 0.000002019 0.000000090 0.000003405 8 8 0.000000156 -0.000025865 -0.000025427 9 8 0.000000145 0.000025935 -0.000025659 10 6 0.000015989 -0.000010976 0.000002818 11 6 0.000015980 0.000010942 0.000002750 12 6 -0.000025441 -0.000014790 0.000020965 13 6 -0.000034214 0.000011234 -0.000002440 14 6 -0.000034168 -0.000011120 -0.000002402 15 6 -0.000025458 0.000014813 0.000021023 16 1 0.000016262 0.000008000 0.000006502 17 1 0.000016279 -0.000008021 0.000006503 18 1 -0.000000999 -0.000002442 0.000001377 19 1 -0.000027790 -0.000005050 0.000001571 20 1 -0.000027786 0.000005063 0.000001591 21 1 -0.000001002 0.000002446 0.000001389 22 1 0.000017160 -0.000005861 -0.000015657 23 1 0.000017138 0.000005855 -0.000015635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092513 RMS 0.000023423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341020 -1.142799 -0.178129 2 6 0 0.024186 -0.774615 -0.821449 3 6 0 0.024064 0.774607 -0.821461 4 6 0 1.340850 1.143010 -0.178169 5 8 0 2.070775 0.000166 0.163520 6 1 0 0.000448 -1.182545 -1.864997 7 1 0 0.000244 1.182517 -1.865016 8 8 0 1.875313 2.209072 0.078684 9 8 0 1.875634 -2.208772 0.078777 10 6 0 -2.408527 -0.672211 -0.662816 11 6 0 -2.408629 0.671839 -0.662815 12 6 0 -1.190097 1.289326 -0.033424 13 6 0 -1.096913 0.762640 1.405708 14 6 0 -1.096808 -0.762815 1.405710 15 6 0 -1.189904 -1.289515 -0.033422 16 1 0 -3.198566 -1.316324 -1.057708 17 1 0 -3.198766 1.315834 -1.057704 18 1 0 -1.217653 2.407030 -0.048038 19 1 0 -0.161799 1.153607 1.883983 20 1 0 -0.161645 -1.153652 1.883996 21 1 0 -1.217293 -2.407223 -0.048037 22 1 0 -1.965780 1.151483 1.994231 23 1 0 -1.965628 -1.151777 1.994225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511116 0.000000 3 C 2.413441 1.549222 0.000000 4 C 2.285809 2.413441 1.511116 0.000000 5 O 1.398441 2.399787 2.399786 1.398441 0.000000 6 H 2.155049 1.120698 2.218100 3.170216 3.130486 7 H 3.170231 2.218100 1.120698 2.155049 3.130497 8 O 3.403889 3.624816 2.508998 1.219882 2.219159 9 O 1.219882 2.508999 3.624816 3.403889 2.219159 10 C 3.809918 2.440029 2.834775 4.193773 4.604245 11 C 4.193769 2.834780 2.440025 3.809918 4.604241 12 C 3.513221 2.520976 1.536270 2.539301 3.511980 13 C 3.476026 2.929205 2.493395 2.931900 3.486925 14 C 2.931884 2.493393 2.929217 3.476064 3.486941 15 C 2.539299 1.536270 2.520977 3.513239 3.511993 16 H 4.627268 3.276492 3.848785 5.237195 5.566911 17 H 5.237192 3.848793 3.276487 4.627262 5.566905 18 H 4.377787 3.501884 2.191997 2.856680 4.080627 19 H 3.432819 3.327460 2.738177 2.551575 3.045456 20 H 2.551564 2.738181 3.327487 3.432881 3.045493 21 H 2.856687 2.191996 3.501885 4.377806 4.080646 22 H 4.573599 3.949414 3.468377 3.956412 4.579390 23 H 3.956402 3.468376 3.949420 4.573635 4.579410 6 7 8 9 10 6 H 0.000000 7 H 2.365062 0.000000 8 O 4.335444 2.889233 0.000000 9 O 2.889243 4.335466 4.417844 0.000000 10 C 2.740226 3.269170 5.215639 4.611401 0.000000 11 C 3.269194 2.740209 4.611405 5.215629 1.344050 12 C 3.298819 2.187018 3.202379 4.652740 2.393394 13 C 3.960487 3.475296 3.561922 4.407502 2.838648 14 C 3.475295 3.960491 4.407563 3.561875 2.451044 15 C 2.187018 3.298808 4.652766 3.202365 1.504076 16 H 3.302015 4.138639 6.282042 5.275942 1.093153 17 H 4.138669 3.301997 5.275938 6.282035 2.175485 18 H 4.203588 2.506813 3.101884 5.557890 3.358252 19 H 4.420269 3.752610 2.919406 4.326140 3.855850 20 H 3.752607 4.420292 4.326229 2.919349 3.430235 21 H 2.506806 4.203575 5.557918 3.101881 2.192546 22 H 4.920100 4.331281 4.420612 5.451306 3.252966 23 H 4.331281 4.920093 5.451369 4.420573 2.736058 11 12 13 14 15 11 C 0.000000 12 C 1.504076 0.000000 13 C 2.451046 1.535312 0.000000 14 C 2.838644 2.508205 1.525455 0.000000 15 C 2.393394 2.578842 2.508203 1.535312 0.000000 16 H 2.175485 3.445652 3.848045 3.285147 2.254907 17 H 1.093153 2.254907 3.285149 3.848040 3.445653 18 H 2.192546 1.118139 2.198176 3.489399 3.696678 19 H 3.430236 2.179968 1.120732 2.185328 3.271435 20 H 3.855852 3.271445 2.185328 1.120732 2.179969 21 H 3.358252 3.696678 3.489398 2.198176 1.118139 22 H 2.736068 2.175332 1.119146 2.183118 3.266777 23 H 3.252950 3.266771 2.183119 1.119146 2.175332 16 17 18 19 20 16 H 0.000000 17 H 2.632157 0.000000 18 H 4.336682 2.476881 0.000000 19 H 4.896535 4.231194 2.533496 0.000000 20 H 4.231190 4.896535 4.186450 2.307258 0.000000 21 H 2.476881 4.336682 4.814253 4.186440 2.533493 22 H 4.113899 3.295690 2.511366 1.807348 2.929284 23 H 3.295680 4.113879 4.170780 2.929290 1.807348 21 22 23 21 H 0.000000 22 H 4.170789 0.000000 23 H 2.511371 2.303260 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963531 0.9059586 0.6758507 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5760818206 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159896511708 A.U. after 11 cycles Convg = 0.4116D-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 0.000070879 0.000001643 -0.000000275 2 6 0.000001507 0.000000563 0.000140165 3 6 0.000001512 -0.000000608 0.000140134 4 6 0.000070843 -0.000001718 -0.000000207 5 8 0.000165043 -0.000000006 -0.000269807 6 1 -0.000001593 0.000002039 0.000010478 7 1 -0.000001586 -0.000002046 0.000010473 8 8 0.000134009 -0.000013575 -0.000089702 9 8 0.000134152 0.000013571 -0.000089990 10 6 0.000019890 -0.000002979 -0.000066423 11 6 0.000019896 0.000002957 -0.000066497 12 6 -0.000049604 -0.000003262 0.000069382 13 6 -0.000215618 0.000002280 0.000068882 14 6 -0.000215600 -0.000002158 0.000068940 15 6 -0.000049606 0.000003284 0.000069487 16 1 0.000009341 0.000001833 -0.000011571 17 1 0.000009346 -0.000001842 -0.000011580 18 1 -0.000003858 -0.000000566 0.000005947 19 1 -0.000028706 -0.000001324 0.000014553 20 1 -0.000028704 0.000001338 0.000014563 21 1 -0.000003859 0.000000568 0.000005964 22 1 -0.000018840 -0.000001472 -0.000006464 23 1 -0.000018844 0.000001480 -0.000006453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269807 RMS 0.000069387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000159 Magnitude of corrector gradient = 0.0005751698 Magnitude of analytic gradient = 0.0005763748 Magnitude of difference = 0.0000450484 Angle between gradients (degrees)= 4.4824 Pt 91 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13254 NET REACTION COORDINATE UP TO THIS POINT = 5.94932 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345129 -1.142985 -0.178317 2 6 0 0.023858 -0.774697 -0.811880 3 6 0 0.023738 0.774686 -0.811894 4 6 0 1.344957 1.143194 -0.178353 5 8 0 2.081183 0.000165 0.149626 6 1 0 -0.001367 -1.180745 -1.856641 7 1 0 -0.001564 1.180712 -1.856663 8 8 0 1.882728 2.208652 0.074189 9 8 0 1.883058 -2.208354 0.074268 10 6 0 -2.407429 -0.672228 -0.667666 11 6 0 -2.407530 0.671855 -0.667669 12 6 0 -1.193265 1.289361 -0.028773 13 6 0 -1.112077 0.762603 1.410762 14 6 0 -1.111971 -0.762770 1.410768 15 6 0 -1.193073 -1.289548 -0.028763 16 1 0 -3.194102 -1.316468 -1.069031 17 1 0 -3.194301 1.315974 -1.069035 18 1 0 -1.220795 2.407071 -0.043216 19 1 0 -0.180787 1.153550 1.896339 20 1 0 -0.180632 -1.153584 1.896358 21 1 0 -1.220435 -2.407263 -0.043200 22 1 0 -1.985965 1.151483 1.991959 23 1 0 -1.985812 -1.151766 1.991959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510892 0.000000 3 C 2.413495 1.549382 0.000000 4 C 2.286179 2.413495 1.510891 0.000000 5 O 1.398612 2.399477 2.399477 1.398612 0.000000 6 H 2.152034 1.121177 2.217169 3.167007 3.123568 7 H 3.167016 2.217169 1.121177 2.152034 3.123576 8 O 3.403858 3.625036 2.509432 1.219909 2.218669 9 O 1.219909 2.509433 3.625036 3.403857 2.218668 10 C 3.813497 2.437715 2.832831 4.197092 4.611694 11 C 4.197090 2.832836 2.437712 3.813496 4.611691 12 C 3.518823 2.520908 1.535990 2.546824 3.523615 13 C 3.492033 2.931514 2.496081 2.950788 3.516914 14 C 2.950779 2.496080 2.931524 3.492062 3.516928 15 C 2.546824 1.535990 2.520909 3.518836 3.523625 16 H 4.629048 3.273364 3.846236 5.238921 5.572009 17 H 5.238920 3.846243 3.273360 4.629042 5.572004 18 H 4.382364 3.501950 2.191896 2.863343 4.090654 19 H 3.450607 3.330835 2.742243 2.575335 3.081852 20 H 2.575333 2.742248 3.330859 3.450658 3.081886 21 H 2.863350 2.191896 3.501950 4.382379 4.090669 22 H 4.590301 3.951084 3.470226 3.975596 4.611010 23 H 3.975593 3.470226 3.951088 4.590328 4.611028 6 7 8 9 10 6 H 0.000000 7 H 2.361457 0.000000 8 O 4.331967 2.887111 0.000000 9 O 2.887118 4.331982 4.417007 0.000000 10 C 2.731553 3.261178 5.220658 4.617188 0.000000 11 C 3.261197 2.731540 4.617187 5.220654 1.344083 12 C 3.295929 2.184751 3.212076 4.659227 2.393786 13 C 3.960581 3.476221 3.584179 4.425340 2.838404 14 C 3.476220 3.960584 4.425383 3.584152 2.450775 15 C 2.184751 3.295921 4.659245 3.212071 1.504640 16 H 3.291247 4.128991 6.285509 5.280165 1.093157 17 H 4.129014 3.291234 5.280157 6.285508 2.175595 18 H 4.200945 2.505807 3.112075 5.563260 3.358590 19 H 4.423346 3.757377 2.948146 4.345319 3.855583 20 H 3.757376 4.423366 4.345388 2.948113 3.429948 21 H 2.505801 4.200935 5.563280 3.112079 2.193002 22 H 4.918296 4.330195 4.445473 5.471323 3.252254 23 H 4.330194 4.918290 5.471366 4.445455 2.735201 11 12 13 14 15 11 C 0.000000 12 C 1.504640 0.000000 13 C 2.450777 1.535032 0.000000 14 C 2.838401 2.508012 1.525372 0.000000 15 C 2.393786 2.578909 2.508011 1.535032 0.000000 16 H 2.175595 3.446132 3.847952 3.285004 2.255438 17 H 1.093157 2.255438 3.285007 3.847947 3.446132 18 H 2.193002 1.118143 2.197759 3.489098 3.696752 19 H 3.429949 2.179360 1.120681 2.185215 3.271005 20 H 3.855585 3.271014 2.185215 1.120681 2.179361 21 H 3.358590 3.696752 3.489097 2.197759 1.118143 22 H 2.735211 2.175026 1.119240 2.183119 3.266593 23 H 3.252239 3.266586 2.183119 1.119240 2.175026 16 17 18 19 20 16 H 0.000000 17 H 2.632442 0.000000 18 H 4.337163 2.477403 0.000000 19 H 4.896373 4.230968 2.532746 0.000000 20 H 4.230964 4.896374 4.185947 2.307135 0.000000 21 H 2.477403 4.337163 4.814334 4.185937 2.532743 22 H 4.113397 3.294969 2.510761 1.807710 2.929454 23 H 3.294958 4.113377 4.170432 2.929461 1.807710 21 22 23 21 H 0.000000 22 H 4.170441 0.000000 23 H 2.510766 2.303248 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2961469 0.9012359 0.6733689 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.2291650089 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159902848960 A.U. after 11 cycles Convg = 0.8719D-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 0.000037216 0.000040007 0.000015275 2 6 0.000042950 0.000012920 -0.000066408 3 6 0.000042905 -0.000012917 -0.000066386 4 6 0.000037160 -0.000040130 0.000015321 5 8 -0.000355655 -0.000000026 0.000161596 6 1 0.000004832 -0.000002087 -0.000003271 7 1 0.000004831 0.000002091 -0.000003268 8 8 -0.000125999 -0.000019253 0.000009765 9 8 -0.000126116 0.000019269 0.000009567 10 6 0.000020489 -0.000015836 0.000062124 11 6 0.000020440 0.000015775 0.000062098 12 6 0.000006492 -0.000022269 -0.000021720 13 6 0.000143530 0.000017029 -0.000063574 14 6 0.000143667 -0.000016880 -0.000063535 15 6 0.000006517 0.000022295 -0.000021657 16 1 0.000020602 0.000011811 0.000020039 17 1 0.000020617 -0.000011833 0.000020041 18 1 0.000002096 -0.000003660 -0.000002277 19 1 -0.000020834 -0.000007295 -0.000010440 20 1 -0.000020827 0.000007327 -0.000010441 21 1 0.000002093 0.000003663 -0.000002263 22 1 0.000046487 -0.000008702 -0.000020304 23 1 0.000046507 0.000008700 -0.000020282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355655 RMS 0.000063028 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= -0.0000036407 Current lowest Hessian eigenvalue = 0.0001903965 Pt 92 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343074 -1.142891 -0.178210 2 6 0 0.024031 -0.774654 -0.816644 3 6 0 0.023910 0.774644 -0.816657 4 6 0 1.342903 1.143100 -0.178248 5 8 0 2.075856 0.000165 0.156790 6 1 0 -0.000459 -1.181646 -1.860797 7 1 0 -0.000659 1.181615 -1.860817 8 8 0 1.879069 2.208876 0.076263 9 8 0 1.879395 -2.208578 0.076347 10 6 0 -2.407938 -0.672220 -0.665244 11 6 0 -2.408040 0.671847 -0.665245 12 6 0 -1.191667 1.289343 -0.031072 13 6 0 -1.104521 0.762622 1.408253 14 6 0 -1.104414 -0.762791 1.408258 15 6 0 -1.191474 -1.289532 -0.031065 16 1 0 -3.196272 -1.316399 -1.063405 17 1 0 -3.196471 1.315906 -1.063407 18 1 0 -1.219208 2.407051 -0.045598 19 1 0 -0.171359 1.153583 1.890235 20 1 0 -0.171204 -1.153620 1.890252 21 1 0 -1.218847 -2.407243 -0.045588 22 1 0 -1.975920 1.151478 1.993070 23 1 0 -1.975765 -1.151765 1.993069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510983 0.000000 3 C 2.413452 1.549298 0.000000 4 C 2.285991 2.413452 1.510983 0.000000 5 O 1.398489 2.399563 2.399562 1.398489 0.000000 6 H 2.153528 1.120937 2.217632 3.168602 3.127047 7 H 3.168614 2.217633 1.120937 2.153528 3.127056 8 O 3.403879 3.624900 2.509172 1.219889 2.218922 9 O 1.219889 2.509172 3.624899 3.403878 2.218922 10 C 3.811670 2.438829 2.833765 4.195397 4.607847 11 C 4.195394 2.833770 2.438826 3.811669 4.607844 12 C 3.516010 2.520938 1.536128 2.543048 3.517667 13 C 3.484044 2.930360 2.494740 2.941366 3.501757 14 C 2.941353 2.494738 2.930370 3.484076 3.501771 15 C 2.543048 1.536127 2.520939 3.516025 3.517678 16 H 4.628103 3.274864 3.847457 5.238011 5.569341 17 H 5.238008 3.847462 3.274859 4.628097 5.569335 18 H 4.380064 3.501913 2.191945 2.859996 4.085524 19 H 3.441768 3.329184 2.740254 2.563537 3.063525 20 H 2.563530 2.740258 3.329208 3.441821 3.063558 21 H 2.860003 2.191945 3.501914 4.380080 4.085540 22 H 4.581955 3.950225 3.469278 3.966015 4.595034 23 H 3.966009 3.469277 3.950230 4.581984 4.595052 6 7 8 9 10 6 H 0.000000 7 H 2.363260 0.000000 8 O 4.333644 2.888065 0.000000 9 O 2.888074 4.333661 4.417455 0.000000 10 C 2.735839 3.265132 5.218139 4.614280 0.000000 11 C 3.265153 2.735825 4.614282 5.218132 1.344066 12 C 3.297371 2.185881 3.207255 4.656009 2.393579 13 C 3.960533 3.475757 3.573186 4.416532 2.838496 14 C 3.475756 3.960536 4.416582 3.573151 2.450875 15 C 2.185881 3.297362 4.656030 3.207245 1.504340 16 H 3.296545 4.133749 6.283749 5.278012 1.093147 17 H 4.133774 3.296530 5.278006 6.283744 2.175537 18 H 4.202265 2.506307 3.106999 5.560597 3.358414 19 H 4.421848 3.755039 2.934007 4.335886 3.855686 20 H 3.755037 4.421869 4.335961 2.933963 3.430056 21 H 2.506301 4.202254 5.560619 3.106998 2.192764 22 H 4.919167 4.330706 4.433191 5.461433 3.252560 23 H 4.330706 4.919161 5.461484 4.433163 2.735574 11 12 13 14 15 11 C 0.000000 12 C 1.504340 0.000000 13 C 2.450877 1.535150 0.000000 14 C 2.838493 2.508095 1.525413 0.000000 15 C 2.393579 2.578875 2.508093 1.535150 0.000000 16 H 2.175538 3.445874 3.847967 3.285038 2.255141 17 H 1.093146 2.255141 3.285039 3.847962 3.445874 18 H 2.192765 1.118141 2.197950 3.489236 3.696715 19 H 3.430057 2.179651 1.120690 2.185265 3.271213 20 H 3.855688 3.271223 2.185265 1.120690 2.179652 21 H 3.358414 3.696715 3.489236 2.197950 1.118141 22 H 2.735583 2.175134 1.119177 2.183106 3.266650 23 H 3.252546 3.266644 2.183106 1.119177 2.175134 16 17 18 19 20 16 H 0.000000 17 H 2.632305 0.000000 18 H 4.336911 2.477115 0.000000 19 H 4.896417 4.231034 2.533105 0.000000 20 H 4.231031 4.896417 4.186192 2.307203 0.000000 21 H 2.477116 4.336910 4.814293 4.186182 2.533101 22 H 4.113602 3.295274 2.511025 1.807489 2.929342 23 H 3.295266 4.113583 4.170577 2.929349 1.807489 21 22 23 21 H 0.000000 22 H 4.170585 0.000000 23 H 2.511030 2.303242 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962431 0.9036085 0.6746157 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4042025509 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159909073436 A.U. after 11 cycles Convg = 0.4126D-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 0.000027837 0.000009675 0.000003483 2 6 0.000009459 0.000002944 0.000027192 3 6 0.000009451 -0.000002960 0.000027181 4 6 0.000027808 -0.000009726 0.000003545 5 8 -0.000030736 -0.000000023 -0.000034988 6 1 0.000000503 0.000000182 0.000002497 7 1 0.000000509 -0.000000185 0.000002496 8 8 0.000015608 -0.000006674 -0.000030786 9 8 0.000015660 0.000006643 -0.000031003 10 6 0.000008296 -0.000006221 -0.000007808 11 6 0.000008806 0.000005710 -0.000007598 12 6 -0.000012612 -0.000005218 0.000016146 13 6 -0.000033388 0.000004137 0.000007454 14 6 -0.000033322 -0.000004018 0.000007511 15 6 -0.000012623 0.000005272 0.000016218 16 1 0.000009354 0.000004870 0.000001745 17 1 0.000008791 -0.000004412 0.000001449 18 1 -0.000000698 -0.000001010 0.000001359 19 1 -0.000012699 -0.000001850 0.000002235 20 1 -0.000012698 0.000001872 0.000002236 21 1 -0.000000700 0.000000981 0.000001371 22 1 0.000003690 -0.000002187 -0.000005972 23 1 0.000003704 0.000002196 -0.000005962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034988 RMS 0.000013392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000047395 Magnitude of corrector gradient = 0.0000833100 Magnitude of analytic gradient = 0.0001112438 Magnitude of difference = 0.0000759528 Angle between gradients (degrees)= 43.0410 Pt 92 Step number 2 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342056 -1.142842 -0.178178 2 6 0 0.024124 -0.774632 -0.819038 3 6 0 0.024003 0.774624 -0.819051 4 6 0 1.341886 1.143052 -0.178217 5 8 0 2.073245 0.000165 0.160182 6 1 0 0.000005 -1.182095 -1.862888 7 1 0 -0.000197 1.182066 -1.862907 8 8 0 1.877189 2.208975 0.077443 9 8 0 1.877513 -2.208676 0.077532 10 6 0 -2.408203 -0.672215 -0.664017 11 6 0 -2.408304 0.671843 -0.664016 12 6 0 -1.190868 1.289333 -0.032237 13 6 0 -1.100733 0.762631 1.406975 14 6 0 -1.100628 -0.762803 1.406978 15 6 0 -1.190675 -1.289521 -0.032233 16 1 0 -3.197374 -1.316361 -1.060531 17 1 0 -3.197573 1.315870 -1.060530 18 1 0 -1.218413 2.407037 -0.046810 19 1 0 -0.166651 1.153601 1.887167 20 1 0 -0.166496 -1.153642 1.887182 21 1 0 -1.218053 -2.407230 -0.046804 22 1 0 -1.970880 1.151473 1.993599 23 1 0 -1.970726 -1.151763 1.993595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511035 0.000000 3 C 2.413433 1.549256 0.000000 4 C 2.285894 2.413434 1.511034 0.000000 5 O 1.398424 2.399600 2.399599 1.398424 0.000000 6 H 2.154273 1.120817 2.217864 3.169396 3.128718 7 H 3.169409 2.217864 1.120817 2.154273 3.128728 8 O 3.403878 3.624837 2.509057 1.219878 2.219036 9 O 1.219878 2.509057 3.624836 3.403878 2.219036 10 C 3.810770 2.439413 2.834255 4.194563 4.605949 11 C 4.194559 2.834260 2.439409 3.810770 4.605946 12 C 3.514609 2.520955 1.536200 2.541171 3.514741 13 C 3.480051 2.929781 2.494066 2.936655 3.494278 14 C 2.936640 2.494064 2.929792 3.480086 3.494293 15 C 2.541170 1.536200 2.520956 3.514625 3.514753 16 H 4.627643 3.275643 3.848090 5.237563 5.568016 17 H 5.237561 3.848097 3.275639 4.627638 5.568010 18 H 4.378916 3.501894 2.191969 2.858331 4.083000 19 H 3.437368 3.328367 2.739268 2.557657 3.054509 20 H 2.557648 2.739272 3.328393 3.437425 3.054544 21 H 2.858338 2.191969 3.501894 4.378934 4.083018 22 H 4.577777 3.949792 3.468800 3.961221 4.587142 23 H 3.961213 3.468799 3.949796 4.577810 4.587161 6 7 8 9 10 6 H 0.000000 7 H 2.364161 0.000000 8 O 4.334520 2.888612 0.000000 9 O 2.888622 4.334539 4.417651 0.000000 10 C 2.738016 3.267138 5.216858 4.612804 0.000000 11 C 3.267160 2.738001 4.612808 5.216849 1.344058 12 C 3.298092 2.186448 3.204801 4.654361 2.393474 13 C 3.960503 3.475519 3.567575 4.412033 2.838532 14 C 3.475518 3.960506 4.412088 3.567534 2.450913 15 C 2.186448 3.298083 4.654385 3.204789 1.504191 16 H 3.299247 4.136168 6.282847 5.276920 1.093133 17 H 4.136195 3.299231 5.276915 6.282842 2.175503 18 H 4.202922 2.506554 3.104420 5.559229 3.358324 19 H 4.421105 3.753875 2.926807 4.331085 3.855736 20 H 3.753873 4.421126 4.331166 2.926757 3.430107 21 H 2.506548 4.202910 5.559255 3.104418 2.192643 22 H 4.919596 4.330955 4.426918 5.456376 3.252693 23 H 4.330954 4.919589 5.456433 4.426885 2.735736 11 12 13 14 15 11 C 0.000000 12 C 1.504191 0.000000 13 C 2.450916 1.535210 0.000000 14 C 2.838528 2.508135 1.525433 0.000000 15 C 2.393475 2.578854 2.508134 1.535210 0.000000 16 H 2.175502 3.445736 3.847946 3.285022 2.254985 17 H 1.093133 2.254985 3.285025 3.847942 3.445736 18 H 2.192643 1.118139 2.198047 3.489306 3.696691 19 H 3.430107 2.179807 1.120693 2.185291 3.271325 20 H 3.855737 3.271335 2.185291 1.120693 2.179807 21 H 3.358324 3.696691 3.489305 2.198047 1.118139 22 H 2.735746 2.175187 1.119143 2.183098 3.266676 23 H 3.252678 3.266669 2.183098 1.119143 2.175187 16 17 18 19 20 16 H 0.000000 17 H 2.632231 0.000000 18 H 4.336775 2.476964 0.000000 19 H 4.896419 4.231045 2.533293 0.000000 20 H 4.231041 4.896419 4.186322 2.307243 0.000000 21 H 2.476964 4.336775 4.814268 4.186312 2.533290 22 H 4.113661 3.295377 2.511158 1.807366 2.929280 23 H 3.295367 4.113642 4.170646 2.929286 1.807366 21 22 23 21 H 0.000000 22 H 4.170655 0.000000 23 H 2.511164 2.303236 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963037 0.9047991 0.6752412 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4922992196 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159905144565 A.U. after 10 cycles Convg = 0.8862D-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 0.000019983 -0.000007218 -0.000003259 2 6 -0.000008407 -0.000002422 0.000073731 3 6 -0.000008385 0.000002391 0.000073707 4 6 0.000019966 0.000007204 -0.000003200 5 8 0.000134849 -0.000000028 -0.000126562 6 1 -0.000001864 0.000001356 0.000005381 7 1 -0.000001852 -0.000001362 0.000005379 8 8 0.000086819 0.000002043 -0.000055755 9 8 0.000086950 -0.000002100 -0.000055995 10 6 0.000008660 0.000003050 -0.000041683 11 6 0.000008535 -0.000002967 -0.000041814 12 6 -0.000019515 0.000003969 0.000035957 13 6 -0.000123039 -0.000003062 0.000044751 14 6 -0.000123007 0.000003181 0.000044799 15 6 -0.000019488 -0.000003954 0.000036061 16 1 -0.000000960 -0.000002567 -0.000010399 17 1 -0.000000824 0.000002447 -0.000010340 18 1 -0.000001927 0.000000666 0.000003345 19 1 -0.000007851 0.000001200 0.000009421 20 1 -0.000007843 -0.000001183 0.000009425 21 1 -0.000001924 -0.000000658 0.000003363 22 1 -0.000019443 0.000001393 0.000001840 23 1 -0.000019435 -0.000001381 0.000001848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134849 RMS 0.000039969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035059 Magnitude of corrector gradient = 0.0003288956 Magnitude of analytic gradient = 0.0003320106 Magnitude of difference = 0.0000477698 Angle between gradients (degrees)= 8.2722 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000035979 Current lowest Hessian eigenvalue = 0.0000036754 Pt 92 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06629 NET REACTION COORDINATE UP TO THIS POINT = 6.01561 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000947 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10949 -6.01561 2 -0.10948 -5.94932 3 -0.10945 -5.81678 4 -0.10932 -5.55185 5 -0.10911 -5.28909 6 -0.10875 -5.02735 7 -0.10812 -4.76544 8 -0.10699 -4.50551 9 -0.10481 -4.24376 10 -0.10101 -3.97941 11 -0.09551 -3.71432 12 -0.08859 -3.44907 13 -0.08062 -3.18376 14 -0.07197 -2.91844 15 -0.06300 -2.65311 16 -0.05396 -2.38778 17 -0.04508 -2.12246 18 -0.03652 -1.85714 19 -0.02841 -1.59184 20 -0.02089 -1.32653 21 -0.01411 -1.06124 22 -0.00830 -0.79595 23 -0.00378 -0.53066 24 -0.00094 -0.26537 25 0.00000 0.00000 26 -0.00079 0.26532 27 -0.00277 0.53055 28 -0.00536 0.79578 29 -0.00816 1.06101 30 -0.01094 1.32624 31 -0.01356 1.59149 32 -0.01598 1.85676 33 -0.01820 2.12205 34 -0.02021 2.38736 35 -0.02203 2.65268 36 -0.02368 2.91800 37 -0.02518 3.18332 38 -0.02654 3.44864 39 -0.02778 3.71395 40 -0.02892 3.97927 41 -0.02996 4.24459 42 -0.03093 4.50991 43 -0.03182 4.77524 44 -0.03265 5.04056 45 -0.03341 5.30589 46 -0.03412 5.57121 47 -0.03479 5.83654 48 -0.03540 6.10186 49 -0.03598 6.36718 50 -0.03652 6.63250 51 -0.03702 6.89782 52 -0.03749 7.16314 53 -0.03794 7.42845 54 -0.03836 7.69377 55 -0.03876 7.95910 56 -0.03915 8.22442 57 -0.03951 8.48974 58 -0.03985 8.75507 59 -0.04018 9.02040 60 -0.04050 9.28573 61 -0.04080 9.55106 62 -0.04109 9.81640 63 -0.04136 10.08173 64 -0.04162 10.34707 65 -0.04186 10.61241 66 -0.04210 10.87774 67 -0.04232 11.14308 68 -0.04252 11.40842 69 -0.04272 11.67376 70 -0.04290 11.93910 71 -0.04307 12.20444 72 -0.04323 12.46978 73 -0.04338 12.73511 74 -0.04352 13.00045 75 -0.04365 13.26579 76 -0.04377 13.53113 77 -0.04388 13.79647 78 -0.04399 14.06181 79 -0.04409 14.32715 80 -0.04418 14.59249 81 -0.04426 14.85783 82 -0.04434 15.12317 83 -0.04442 15.38852 84 -0.04449 15.65386 85 -0.04456 15.91920 86 -0.04462 16.18455 87 -0.04467 16.44989 88 -0.04473 16.71524 89 -0.04478 16.98058 90 -0.04483 17.24592 91 -0.04487 17.51127 92 -0.04491 17.77661 93 -0.04495 18.04195 -------------------------------------------------------------------------- Total number of points: 92 Total number of gradient calculations: 96 Total number of Hessian calculations: 93 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342056 -1.142842 -0.178178 2 6 0 0.024124 -0.774632 -0.819038 3 6 0 0.024003 0.774624 -0.819051 4 6 0 1.341886 1.143052 -0.178217 5 8 0 2.073245 0.000165 0.160182 6 1 0 0.000005 -1.182095 -1.862888 7 1 0 -0.000197 1.182066 -1.862907 8 8 0 1.877189 2.208975 0.077443 9 8 0 1.877513 -2.208676 0.077532 10 6 0 -2.408203 -0.672215 -0.664017 11 6 0 -2.408304 0.671843 -0.664016 12 6 0 -1.190868 1.289333 -0.032237 13 6 0 -1.100733 0.762631 1.406975 14 6 0 -1.100628 -0.762803 1.406978 15 6 0 -1.190675 -1.289521 -0.032233 16 1 0 -3.197374 -1.316361 -1.060531 17 1 0 -3.197573 1.315870 -1.060530 18 1 0 -1.218413 2.407037 -0.046810 19 1 0 -0.166651 1.153601 1.887167 20 1 0 -0.166496 -1.153642 1.887182 21 1 0 -1.218053 -2.407230 -0.046804 22 1 0 -1.970880 1.151473 1.993599 23 1 0 -1.970726 -1.151763 1.993595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511035 0.000000 3 C 2.413433 1.549256 0.000000 4 C 2.285894 2.413434 1.511034 0.000000 5 O 1.398424 2.399600 2.399599 1.398424 0.000000 6 H 2.154273 1.120817 2.217864 3.169396 3.128718 7 H 3.169409 2.217864 1.120817 2.154273 3.128728 8 O 3.403878 3.624837 2.509057 1.219878 2.219036 9 O 1.219878 2.509057 3.624836 3.403878 2.219036 10 C 3.810770 2.439413 2.834255 4.194563 4.605949 11 C 4.194559 2.834260 2.439409 3.810770 4.605946 12 C 3.514609 2.520955 1.536200 2.541171 3.514741 13 C 3.480051 2.929781 2.494066 2.936655 3.494278 14 C 2.936640 2.494064 2.929792 3.480086 3.494293 15 C 2.541170 1.536200 2.520956 3.514625 3.514753 16 H 4.627643 3.275643 3.848090 5.237563 5.568016 17 H 5.237561 3.848097 3.275639 4.627638 5.568010 18 H 4.378916 3.501894 2.191969 2.858331 4.083000 19 H 3.437368 3.328367 2.739268 2.557657 3.054509 20 H 2.557648 2.739272 3.328393 3.437425 3.054544 21 H 2.858338 2.191969 3.501894 4.378934 4.083018 22 H 4.577777 3.949792 3.468800 3.961221 4.587142 23 H 3.961213 3.468799 3.949796 4.577810 4.587161 6 7 8 9 10 6 H 0.000000 7 H 2.364161 0.000000 8 O 4.334520 2.888612 0.000000 9 O 2.888622 4.334539 4.417651 0.000000 10 C 2.738016 3.267138 5.216858 4.612804 0.000000 11 C 3.267160 2.738001 4.612808 5.216849 1.344058 12 C 3.298092 2.186448 3.204801 4.654361 2.393474 13 C 3.960503 3.475519 3.567575 4.412033 2.838532 14 C 3.475518 3.960506 4.412088 3.567534 2.450913 15 C 2.186448 3.298083 4.654385 3.204789 1.504191 16 H 3.299247 4.136168 6.282847 5.276920 1.093133 17 H 4.136195 3.299231 5.276915 6.282842 2.175503 18 H 4.202922 2.506554 3.104420 5.559229 3.358324 19 H 4.421105 3.753875 2.926807 4.331085 3.855736 20 H 3.753873 4.421126 4.331166 2.926757 3.430107 21 H 2.506548 4.202910 5.559255 3.104418 2.192643 22 H 4.919596 4.330955 4.426918 5.456376 3.252693 23 H 4.330954 4.919589 5.456433 4.426885 2.735736 11 12 13 14 15 11 C 0.000000 12 C 1.504191 0.000000 13 C 2.450916 1.535210 0.000000 14 C 2.838528 2.508135 1.525433 0.000000 15 C 2.393475 2.578854 2.508134 1.535210 0.000000 16 H 2.175502 3.445736 3.847946 3.285022 2.254985 17 H 1.093133 2.254985 3.285025 3.847942 3.445736 18 H 2.192643 1.118139 2.198047 3.489306 3.696691 19 H 3.430107 2.179807 1.120693 2.185291 3.271325 20 H 3.855737 3.271335 2.185291 1.120693 2.179807 21 H 3.358324 3.696691 3.489305 2.198047 1.118139 22 H 2.735746 2.175187 1.119143 2.183098 3.266676 23 H 3.252678 3.266669 2.183098 1.119143 2.175187 16 17 18 19 20 16 H 0.000000 17 H 2.632231 0.000000 18 H 4.336775 2.476964 0.000000 19 H 4.896419 4.231045 2.533293 0.000000 20 H 4.231041 4.896419 4.186322 2.307243 0.000000 21 H 2.476964 4.336775 4.814268 4.186312 2.533290 22 H 4.113661 3.295377 2.511158 1.807366 2.929280 23 H 3.295367 4.113642 4.170646 2.929286 1.807366 21 22 23 21 H 0.000000 22 H 4.170655 0.000000 23 H 2.511164 2.303236 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963037 0.9047991 0.6752412 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59365 -1.48274 -1.45392 -1.37374 -1.21541 Alpha occ. eigenvalues -- -1.21102 -1.17970 -0.97490 -0.90147 -0.87239 Alpha occ. eigenvalues -- -0.84124 -0.79492 -0.69160 -0.68115 -0.66654 Alpha occ. eigenvalues -- -0.66021 -0.63042 -0.59961 -0.58571 -0.56740 Alpha occ. eigenvalues -- -0.55267 -0.54987 -0.53140 -0.51674 -0.51229 Alpha occ. eigenvalues -- -0.50699 -0.48896 -0.46006 -0.44737 -0.44297 Alpha occ. eigenvalues -- -0.43111 -0.42945 -0.41801 -0.38785 Alpha virt. eigenvalues -- 0.00600 0.02002 0.03491 0.05509 0.07890 Alpha virt. eigenvalues -- 0.08990 0.09104 0.10259 0.11281 0.12026 Alpha virt. eigenvalues -- 0.12502 0.12502 0.12753 0.13206 0.13349 Alpha virt. eigenvalues -- 0.13560 0.14484 0.14960 0.15744 0.16068 Alpha virt. eigenvalues -- 0.16076 0.16579 0.16664 0.17936 0.18794 Alpha virt. eigenvalues -- 0.19317 0.21987 0.22407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.694814 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136830 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136830 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.694814 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.249309 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857532 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 H 0.857531 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.255016 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.255016 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.163451 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.163451 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067146 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.164671 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.164671 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.067146 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854451 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854451 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877446 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.902666 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.902665 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.877446 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901323 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901323 Mulliken atomic charges: 1 1 C 0.305186 2 C -0.136830 3 C -0.136830 4 C 0.305186 5 O -0.249309 6 H 0.142468 7 H 0.142469 8 O -0.255016 9 O -0.255016 10 C -0.163451 11 C -0.163451 12 C -0.067146 13 C -0.164671 14 C -0.164671 15 C -0.067146 16 H 0.145549 17 H 0.145549 18 H 0.122554 19 H 0.097334 20 H 0.097335 21 H 0.122554 22 H 0.098677 23 H 0.098677 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305186 2 C 0.005638 3 C 0.005638 4 C 0.305186 5 O -0.249309 8 O -0.255016 9 O -0.255016 10 C -0.017902 11 C -0.017902 12 C 0.055407 13 C 0.031341 14 C 0.031341 15 C 0.055407 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.305186 2 C -0.136830 3 C -0.136830 4 C 0.305186 5 O -0.249309 6 H 0.142468 7 H 0.142469 8 O -0.255016 9 O -0.255016 10 C -0.163451 11 C -0.163451 12 C -0.067146 13 C -0.164671 14 C -0.164671 15 C -0.067146 16 H 0.145549 17 H 0.145549 18 H 0.122554 19 H 0.097334 20 H 0.097335 21 H 0.122554 22 H 0.098677 23 H 0.098677 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.305186 2 C 0.005638 3 C 0.005638 4 C 0.305186 5 O -0.249309 6 H 0.000000 7 H 0.000000 8 O -0.255016 9 O -0.255016 10 C -0.017902 11 C -0.017902 12 C 0.055407 13 C 0.031341 14 C 0.031341 15 C 0.055407 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9685 Y= -0.0004 Z= -1.6981 Tot= 5.2507 N-N= 4.754922992196D+02 E-N=-8.525924627067D+02 KE=-4.740497678036D+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 0.000 39.484 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019983 -0.000007218 -0.000003259 2 6 -0.000008407 -0.000002422 0.000073731 3 6 -0.000008385 0.000002391 0.000073707 4 6 0.000019966 0.000007204 -0.000003200 5 8 0.000134849 -0.000000028 -0.000126562 6 1 -0.000001864 0.000001356 0.000005381 7 1 -0.000001852 -0.000001362 0.000005379 8 8 0.000086819 0.000002043 -0.000055755 9 8 0.000086950 -0.000002100 -0.000055995 10 6 0.000008660 0.000003050 -0.000041683 11 6 0.000008535 -0.000002967 -0.000041814 12 6 -0.000019515 0.000003969 0.000035957 13 6 -0.000123039 -0.000003062 0.000044751 14 6 -0.000123007 0.000003181 0.000044799 15 6 -0.000019488 -0.000003954 0.000036061 16 1 -0.000000960 -0.000002567 -0.000010399 17 1 -0.000000824 0.000002447 -0.000010340 18 1 -0.000001927 0.000000666 0.000003345 19 1 -0.000007851 0.000001200 0.000009421 20 1 -0.000007843 -0.000001183 0.000009425 21 1 -0.000001924 -0.000000658 0.000003363 22 1 -0.000019443 0.000001393 0.000001840 23 1 -0.000019435 -0.000001381 0.000001848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134849 RMS 0.000039969 This type of calculation cannot be archived. CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 15 minutes 23.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 18:01:16 2012.