Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10003548/Gau-14491.inp" -scrdir="/home/scan-user-1/run/10003548/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14492. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 21-Oct-2015 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.631174.cx1b/rwf ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) am1 geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,135=20,140=1/1,2,3; 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=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.96536 -0.75957 1.43967 C 0.96653 0.76245 1.43813 C 1.37179 1.35524 0.13287 C 2.30721 0.69657 -0.66427 C 2.30616 -0.70019 -0.66283 C 1.36964 -1.35574 0.13564 H 1.21409 2.44112 0.02839 H -0.04398 1.1484 1.74353 H 1.6937 1.13225 2.21447 H 1.69207 -1.12884 2.21669 H -0.04572 -1.14338 1.74598 H 2.91587 1.25167 -1.39248 H 2.91395 -1.25772 -1.38992 H 1.20988 -2.44155 0.03336 C -0.29188 0.70482 -1.09989 H 0.06631 1.34657 -1.90835 C -0.29213 -0.7053 -1.09949 H 0.06627 -1.34752 -1.90749 C -1.4254 -1.13963 -0.23824 C -1.42489 1.13992 -0.23857 O -1.88567 2.21901 0.09756 O -1.8867 -2.21839 0.09801 O -2.07723 0.00033 0.27414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965359 -0.759570 1.439672 2 6 0 0.966533 0.762449 1.438134 3 6 0 1.371791 1.355237 0.132871 4 6 0 2.307207 0.696573 -0.664271 5 6 0 2.306164 -0.700193 -0.662832 6 6 0 1.369643 -1.355741 0.135635 7 1 0 1.214095 2.441124 0.028395 8 1 0 -0.043984 1.148401 1.743529 9 1 0 1.693703 1.132253 2.214466 10 1 0 1.692073 -1.128839 2.216693 11 1 0 -0.045722 -1.143382 1.745982 12 1 0 2.915875 1.251672 -1.392475 13 1 0 2.913949 -1.257720 -1.389922 14 1 0 1.209879 -2.441545 0.033360 15 6 0 -0.291885 0.704819 -1.099890 16 1 0 0.066307 1.346570 -1.908351 17 6 0 -0.292127 -0.705300 -1.099492 18 1 0 0.066265 -1.347515 -1.907489 19 6 0 -1.425402 -1.139631 -0.238242 20 6 0 -1.424886 1.139924 -0.238569 21 8 0 -1.885669 2.219009 0.097559 22 8 0 -1.886700 -2.218391 0.098014 23 8 0 -2.077234 0.000328 0.274141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522020 0.000000 3 C 2.518993 1.489746 0.000000 4 C 2.889201 2.494364 1.394374 0.000000 5 C 2.494355 2.889289 2.393948 1.396767 0.000000 6 C 1.489758 2.519073 2.710980 2.393923 1.394404 7 H 3.506852 2.206037 1.102240 2.172128 3.396804 8 H 2.179783 1.123997 2.154396 3.395549 3.838107 9 H 2.170204 1.126155 2.118109 2.975455 3.465806 10 H 1.126160 2.170147 3.258148 3.465613 2.975317 11 H 1.124021 2.179822 3.294628 3.838103 3.395611 12 H 3.983800 3.471544 2.172925 1.099497 2.171152 13 H 3.471565 3.983894 3.394804 2.171167 1.099500 14 H 2.206025 3.506877 3.801536 3.396852 2.172287 15 C 3.189745 2.833460 2.170382 2.635357 2.985789 16 H 4.056276 3.514336 2.423004 2.644213 3.279865 17 C 2.834003 3.190307 2.921157 2.985163 2.634732 18 H 3.515329 4.056553 3.629372 3.278064 2.642980 19 C 2.945433 3.485612 3.766481 4.181568 3.781265 20 C 3.483940 2.944945 2.829440 3.782367 4.181718 21 O 4.336076 3.471852 3.370222 4.525307 5.164436 22 O 3.473103 4.338463 4.836300 5.164005 4.523707 23 O 3.345636 3.346673 3.708303 4.537477 4.536830 6 7 8 9 10 6 C 0.000000 7 H 3.801562 0.000000 8 H 3.294600 2.489092 0.000000 9 H 3.258323 2.592696 1.800444 0.000000 10 H 2.118076 4.214469 2.902344 2.261094 0.000000 11 H 2.154431 4.169644 2.291785 2.902343 1.800476 12 H 3.394783 2.515894 4.313462 3.810248 4.493398 13 H 2.172973 4.310751 4.935312 4.493616 3.810153 14 H 1.102250 4.882673 4.169480 4.214658 2.592807 15 C 2.921148 2.560420 2.888469 3.887186 4.277630 16 H 3.630296 2.503287 3.658916 4.437563 5.078066 17 C 2.170275 3.666172 3.403022 4.278136 3.887611 18 H 2.423472 4.406693 4.423990 5.078220 4.438463 19 C 2.828209 4.456438 3.327284 4.572313 3.968056 20 C 3.765338 2.954422 2.415714 3.967750 4.570671 21 O 4.835012 3.108481 2.692067 4.298167 5.338451 22 O 3.368880 5.597397 4.175956 5.340924 4.299249 23 O 3.706625 4.104962 2.758855 4.389315 4.388189 11 12 13 14 15 11 H 0.000000 12 H 4.935307 0.000000 13 H 4.313540 2.509394 0.000000 14 H 2.488943 4.310833 2.516154 0.000000 15 C 3.402269 3.267166 3.770019 3.665946 0.000000 16 H 4.423411 2.897441 3.893605 4.407700 1.092591 17 C 2.889526 3.769198 3.266257 2.560063 1.410120 18 H 3.660883 3.891181 2.895728 2.504326 2.234405 19 C 2.416749 5.088935 4.491133 2.951856 2.330084 20 C 3.324759 4.492905 5.089185 4.454532 1.488248 21 O 4.172335 5.119645 6.110366 5.595293 2.503358 22 O 2.694558 6.109633 5.116940 3.105283 3.538865 23 O 2.757069 5.410601 5.409593 4.101930 2.360453 16 17 18 19 20 16 H 0.000000 17 C 2.234480 0.000000 18 H 2.694086 1.092585 0.000000 19 C 3.345991 1.488189 2.248260 0.000000 20 C 2.248229 2.330062 3.346070 2.279555 0.000000 21 O 2.931729 3.538911 4.533250 3.406621 1.220544 22 O 4.533066 2.503224 2.931645 1.220487 3.406588 23 O 3.342216 2.360379 3.342272 1.409584 1.409648 21 22 23 21 O 0.000000 22 O 4.437400 0.000000 23 O 2.233926 2.233839 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201454 0.8807960 0.6753852 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5591424905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197615363E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.04D-07 Max=5.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.64D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55557 -1.45669 -1.44459 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19014 -1.18109 -0.97163 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83228 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58331 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54277 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46965 -0.45537 -0.45530 -0.44547 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151521 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080681 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149035 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148902 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080741 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861920 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892516 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897107 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897095 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892510 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859927 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859922 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861870 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205218 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829369 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205137 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829379 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677315 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677327 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263247 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263250 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264514 Mulliken charges: 1 1 C -0.151521 2 C -0.151496 3 C -0.080681 4 C -0.149035 5 C -0.148902 6 C -0.080741 7 H 0.138080 8 H 0.107484 9 H 0.102893 10 H 0.102905 11 H 0.107490 12 H 0.140073 13 H 0.140078 14 H 0.138130 15 C -0.205218 16 H 0.170631 17 C -0.205137 18 H 0.170621 19 C 0.322685 20 C 0.322673 21 O -0.263247 22 O -0.263250 23 O -0.264514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058874 2 C 0.058881 3 C 0.057400 4 C -0.008962 5 C -0.008824 6 C 0.057389 15 C -0.034587 17 C -0.034517 19 C 0.322685 20 C 0.322673 21 O -0.263247 22 O -0.263250 23 O -0.264514 APT charges: 1 1 C -0.151521 2 C -0.151496 3 C -0.080681 4 C -0.149035 5 C -0.148902 6 C -0.080741 7 H 0.138080 8 H 0.107484 9 H 0.102893 10 H 0.102905 11 H 0.107490 12 H 0.140073 13 H 0.140078 14 H 0.138130 15 C -0.205218 16 H 0.170631 17 C -0.205137 18 H 0.170621 19 C 0.322685 20 C 0.322673 21 O -0.263247 22 O -0.263250 23 O -0.264514 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058874 2 C 0.058881 3 C 0.057400 4 C -0.008962 5 C -0.008824 6 C 0.057389 15 C -0.034587 17 C -0.034517 19 C 0.322685 20 C 0.322673 21 O -0.263247 22 O -0.263250 23 O -0.264514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2723 Y= -0.0015 Z= -1.7784 Tot= 5.5642 N-N= 4.705591424905D+02 E-N=-8.432693964460D+02 KE=-4.715054858268D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.618 0.002 117.860 -8.108 -0.024 51.671 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003702 -0.000039362 0.000008110 2 6 0.000001328 0.000025370 -0.000003060 3 6 0.000008534 0.000006642 0.000005578 4 6 0.000002433 -0.000015971 -0.000014364 5 6 -0.000020078 0.000004064 -0.000005372 6 6 0.000018598 0.000008831 -0.000018775 7 1 -0.000016013 0.000004535 -0.000003218 8 1 -0.000009676 0.000011787 0.000016992 9 1 0.000004491 0.000003458 0.000004647 10 1 0.000000879 -0.000009713 0.000004697 11 1 -0.000002501 -0.000000836 -0.000001089 12 1 0.000004069 -0.000005391 0.000008440 13 1 0.000003134 0.000005350 0.000013053 14 1 0.000006158 -0.000000229 -0.000003825 15 6 -0.000012208 0.000017087 0.000015724 16 1 -0.000010009 -0.000014719 -0.000002837 17 6 -0.000005280 0.000007971 0.000003920 18 1 -0.000012628 0.000004253 -0.000001900 19 6 0.000041966 0.000041702 -0.000026052 20 6 0.000005474 0.000024301 -0.000003917 21 8 0.000016070 -0.000013966 -0.000009619 22 8 -0.000031890 -0.000113560 0.000032849 23 8 0.000010851 0.000048395 -0.000019980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113560 RMS 0.000020852 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 1.030522 -0.759632 1.447620 2 6 0 1.031697 0.762522 1.446086 3 6 0 1.419929 1.351319 0.132388 4 6 0 2.374919 0.691669 -0.658972 5 6 0 2.373890 -0.695284 -0.657543 6 6 0 1.417796 -1.351803 0.135139 7 1 0 1.277127 2.440136 0.033527 8 1 0 0.021837 1.147759 1.755476 9 1 0 1.762118 1.133621 2.217997 10 1 0 1.760484 -1.130215 2.220221 11 1 0 0.020099 -1.142723 1.757920 12 1 0 2.990380 1.254475 -1.375450 13 1 0 2.988459 -1.260501 -1.372892 14 1 0 1.272928 -2.440556 0.038495 15 6 0 -0.213891 0.711441 -1.079959 16 1 0 0.116311 1.340422 -1.911772 17 6 0 -0.214145 -0.711911 -1.079544 18 1 0 0.116308 -1.341376 -1.910881 19 6 0 -1.359531 -1.139611 -0.230966 20 6 0 -1.359008 1.139917 -0.231289 21 8 0 -1.821058 2.218804 0.105231 22 8 0 -1.822091 -2.218174 0.105687 23 8 0 -2.011687 0.000335 0.280517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522156 0.000000 3 C 2.517456 1.491042 0.000000 4 C 2.889880 2.498106 1.404776 0.000000 5 C 2.498097 2.889972 2.392199 1.386954 0.000000 6 C 1.491058 2.517544 2.703124 2.392169 1.404805 7 H 3.506991 2.206795 1.102582 2.177576 3.392834 8 H 2.179532 1.124253 2.151862 3.402142 3.840784 9 H 2.170973 1.125645 2.124677 2.974525 3.462353 10 H 1.125650 2.170914 3.260833 3.462158 2.974383 11 H 1.124277 2.179571 3.289699 3.840773 3.402204 12 H 3.983390 3.469802 2.179282 1.099492 2.167259 13 H 3.469824 3.983489 3.398199 2.167275 1.099495 14 H 2.206785 3.507024 3.795884 3.392886 2.177742 15 C 3.178250 2.816913 2.132744 2.622891 2.975554 16 H 4.065897 3.528046 2.424485 2.663024 3.288443 17 C 2.817451 3.178817 2.897567 2.974923 2.622268 18 H 3.528986 4.066147 3.622841 3.286620 2.661760 19 C 2.945231 3.485482 3.749954 4.181255 3.783891 20 C 3.483802 2.944738 2.810594 3.784977 4.181410 21 O 4.336427 3.472299 3.355184 4.530162 5.164429 22 O 3.473547 4.338817 4.822104 5.163989 4.528573 23 O 3.345850 3.346889 3.690947 4.539041 4.538407 6 7 8 9 10 6 C 0.000000 7 H 3.795907 0.000000 8 H 3.289681 2.492208 0.000000 9 H 3.261010 2.591160 1.800751 0.000000 10 H 2.124642 4.214578 2.903109 2.263837 0.000000 11 H 2.151904 4.170195 2.290483 2.903109 1.800782 12 H 3.398173 2.515202 4.315823 3.799486 4.486450 13 H 2.179329 4.312932 4.938344 4.486671 3.799389 14 H 1.102593 4.880696 4.170042 4.214769 2.591261 15 C 2.897557 2.539955 2.878477 3.867733 4.263922 16 H 3.623780 2.518144 3.673520 4.450443 5.087309 17 C 2.132638 3.660357 3.398734 4.264432 3.868150 18 H 2.424907 4.407726 4.432481 5.087429 4.451281 19 C 2.809378 4.453820 3.329593 4.572713 3.967732 20 C 3.748810 2.951254 2.419510 3.967426 4.571064 21 O 4.820820 3.106908 2.695683 4.298901 5.340089 22 O 3.353854 5.595553 4.177485 5.342560 4.299971 23 O 3.689278 4.102430 2.761757 4.390874 4.389745 11 12 13 14 15 11 H 0.000000 12 H 4.938333 0.000000 13 H 4.315903 2.514978 0.000000 14 H 2.492062 4.313019 2.515470 0.000000 15 C 3.397974 3.263365 3.772189 3.660143 0.000000 16 H 4.431919 2.924944 3.912087 4.408752 1.093876 17 C 2.879526 3.771367 3.262465 2.539608 1.423351 18 H 3.675435 3.909656 2.923221 2.519133 2.239089 19 C 2.420549 5.095411 4.497069 2.948713 2.336594 20 C 3.327061 4.498822 5.095658 4.451927 1.488329 21 O 4.173860 5.125649 6.117341 5.593464 2.501960 22 O 2.698173 6.116611 5.122961 3.103725 3.546083 23 O 2.759974 5.416250 5.415250 4.099417 2.364030 16 17 18 19 20 16 H 0.000000 17 C 2.239168 0.000000 18 H 2.681798 1.093868 0.000000 19 C 3.339728 1.488261 2.245201 0.000000 20 C 2.245170 2.336560 3.339820 2.279528 0.000000 21 O 2.931425 3.546117 4.526917 3.406609 1.220956 22 O 4.526715 2.501818 2.931333 1.220899 3.406578 23 O 3.336216 2.363941 3.336282 1.409397 1.409462 21 22 23 21 O 0.000000 22 O 4.436979 0.000000 23 O 2.233533 2.233450 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2225845 0.8830748 0.6764248 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7795621995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.122640 0.000010 0.014512 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513521990881E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.47D-04 Max=7.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.29D-04 Max=1.78D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.86D-05 Max=4.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.80D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.92D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.11D-08 Max=1.16D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.40D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216560 -0.000107126 0.000162012 2 6 0.000222569 0.000092460 0.000153483 3 6 -0.010349338 -0.002181840 -0.004916174 4 6 0.001889653 -0.002730464 -0.001670457 5 6 0.001875323 0.002713346 -0.001666713 6 6 -0.010329846 0.002202821 -0.004948840 7 1 -0.000027670 -0.000086576 -0.000077643 8 1 0.000047354 -0.000027506 0.000201232 9 1 0.000147952 0.000060936 -0.000201037 10 1 0.000144165 -0.000068054 -0.000201173 11 1 0.000054539 0.000038647 0.000182750 12 1 0.000454019 0.000100613 0.000566913 13 1 0.000453353 -0.000099910 0.000571694 14 1 -0.000004660 0.000090469 -0.000078205 15 6 0.008063718 0.004826958 0.006993411 16 1 -0.000853019 -0.000583065 -0.000245325 17 6 0.008062381 -0.004801470 0.006994173 18 1 -0.000853274 0.000571047 -0.000244018 19 6 0.000374802 -0.000011626 -0.000211515 20 6 0.000343112 0.000078382 -0.000187087 21 8 -0.000187425 -0.000250824 -0.000080320 22 8 -0.000236724 0.000123252 -0.000037588 23 8 0.000492454 0.000049533 -0.001059574 ------------------------------------------------------------------- Cartesian Forces: Max 0.010349338 RMS 0.002897737 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007336 at pt 46 Maximum DWI gradient std dev = 0.025437831 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 0.26537 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030863 -0.759745 1.447849 2 6 0 1.032057 0.762615 1.446331 3 6 0 1.403041 1.347609 0.124222 4 6 0 2.377870 0.687036 -0.661550 5 6 0 2.376845 -0.690645 -0.660130 6 6 0 1.400943 -1.348072 0.126940 7 1 0 1.276636 2.439402 0.032023 8 1 0 0.022730 1.147052 1.759342 9 1 0 1.765225 1.134945 2.214167 10 1 0 1.763473 -1.131665 2.216416 11 1 0 0.020913 -1.141943 1.761588 12 1 0 3.000368 1.257439 -1.365447 13 1 0 2.998465 -1.263454 -1.362850 14 1 0 1.272717 -2.439847 0.037000 15 6 0 -0.200839 0.718642 -1.067983 16 1 0 0.101751 1.333321 -1.921802 17 6 0 -0.201111 -0.719094 -1.067555 18 1 0 0.101747 -1.334370 -1.920845 19 6 0 -1.358920 -1.139609 -0.231383 20 6 0 -1.358379 1.139922 -0.231717 21 8 0 -1.821350 2.218609 0.105180 22 8 0 -1.822403 -2.218027 0.105662 23 8 0 -2.011101 0.000369 0.279237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522361 0.000000 3 C 2.516236 1.492588 0.000000 4 C 2.890876 2.502016 1.415657 0.000000 5 C 2.502003 2.890951 2.391231 1.377682 0.000000 6 C 1.492611 2.516320 2.695683 2.391185 1.415653 7 H 3.507065 2.207192 1.102946 2.182784 3.389208 8 H 2.179274 1.124504 2.149209 3.408668 3.843545 9 H 2.171723 1.125050 2.131730 2.974173 3.459544 10 H 1.125050 2.171704 3.264044 3.459457 2.974095 11 H 1.124503 2.179253 3.284679 3.843437 3.408637 12 H 3.982790 3.467736 2.186023 1.099243 2.163628 13 H 3.467738 3.982865 3.402119 2.163648 1.099244 14 H 2.207200 3.507121 3.790701 3.389208 2.182841 15 C 3.167354 2.800668 2.095086 2.610733 2.965956 16 H 4.074153 3.540550 2.424825 2.680790 3.296105 17 C 2.801191 3.167931 2.874874 2.965330 2.610108 18 H 3.541405 4.074395 3.615062 3.294334 2.679525 19 C 2.945366 3.485678 3.733783 4.181539 3.786995 20 C 3.483986 2.944892 2.792001 3.788062 4.181676 21 O 4.336873 3.472828 3.340015 4.535089 5.164717 22 O 3.474073 4.339304 4.808076 5.164329 4.533543 23 O 3.346188 3.347228 3.673615 4.540887 4.540262 6 7 8 9 10 6 C 0.000000 7 H 3.790701 0.000000 8 H 3.284791 2.495211 0.000000 9 H 3.264137 2.588837 1.800917 0.000000 10 H 2.131706 4.214392 2.903731 2.266612 0.000000 11 H 2.149196 4.170643 2.288997 2.903735 1.800970 12 H 3.402068 2.514201 4.317733 3.788696 4.479672 13 H 2.186026 4.315265 4.941014 4.479760 3.788630 14 H 1.102953 4.879253 4.170705 4.214471 2.588829 15 C 2.874866 2.520707 2.868325 3.848536 4.250816 16 H 3.615952 2.534009 3.686701 4.462369 5.095324 17 C 2.094997 3.656351 3.394695 4.251311 3.848931 18 H 2.425185 4.408560 4.439310 5.095390 4.463110 19 C 2.790823 4.452511 3.331780 4.573248 3.967508 20 C 3.732641 2.949832 2.423186 3.967276 4.571589 21 O 4.806751 3.106705 2.699095 4.299497 5.341592 22 O 3.338747 5.594739 4.178867 5.344090 4.300462 23 O 3.671993 4.101122 2.764427 4.392249 4.391079 11 12 13 14 15 11 H 0.000000 12 H 4.940904 0.000000 13 H 4.317719 2.520896 0.000000 14 H 2.495150 4.315270 2.514296 0.000000 15 C 3.393733 3.259833 3.775076 3.656284 0.000000 16 H 4.438562 2.952502 3.930219 4.409633 1.094714 17 C 2.869171 3.774240 3.258960 2.520556 1.437736 18 H 3.688342 3.927841 2.950824 2.535036 2.243610 19 C 2.424020 5.102483 4.503594 2.947569 2.343960 20 C 3.329057 4.505311 5.102722 4.450801 1.488864 21 O 4.175036 5.131817 6.124581 5.592773 2.500453 22 O 2.701455 6.123899 5.129182 3.103818 3.554003 23 O 2.762484 5.422179 5.421204 4.098390 2.368114 16 17 18 19 20 16 H 0.000000 17 C 2.243629 0.000000 18 H 2.667691 1.094710 0.000000 19 C 3.332636 1.488804 2.241821 0.000000 20 C 2.241823 2.343893 3.332753 2.279532 0.000000 21 O 2.930991 3.553952 4.519594 3.406574 1.221232 22 O 4.519409 2.500365 2.930859 1.221229 3.406606 23 O 3.329486 2.368024 3.329567 1.409122 1.409149 21 22 23 21 O 0.000000 22 O 4.436636 0.000000 23 O 2.233134 2.233163 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2248362 0.8852244 0.6773504 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9836346562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000020 -0.000002 -0.000030 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.541922650163E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.44D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.75D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.05D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.20D-07 Max=3.64D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 50 RMS=6.56D-08 Max=9.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=2.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346072 -0.000102627 0.000172376 2 6 0.000360609 0.000093571 0.000186061 3 6 -0.020284864 -0.004679161 -0.010311892 4 6 0.003290537 -0.004531874 -0.002924439 5 6 0.003307022 0.004533392 -0.002934684 6 6 -0.020255335 0.004688093 -0.010334296 7 1 -0.000041998 -0.000165272 -0.000155970 8 1 0.000105915 -0.000088001 0.000399798 9 1 0.000320561 0.000142364 -0.000439520 10 1 0.000316042 -0.000147266 -0.000438486 11 1 0.000102843 0.000089402 0.000394868 12 1 0.000971925 0.000272058 0.001101320 13 1 0.000972841 -0.000269557 0.001102330 14 1 -0.000035635 0.000166341 -0.000155862 15 6 0.016043223 0.008509070 0.014350426 16 1 -0.001488772 -0.000927322 -0.000663704 17 6 0.016022250 -0.008509269 0.014376761 18 1 -0.001485122 0.000923204 -0.000661910 19 6 0.000734273 -0.000090903 -0.000298997 20 6 0.000751945 0.000091648 -0.000303157 21 8 -0.000489928 -0.000429962 -0.000145665 22 8 -0.000497309 0.000422061 -0.000133911 23 8 0.000932909 0.000010012 -0.002181446 ------------------------------------------------------------------- Cartesian Forces: Max 0.020284864 RMS 0.005711718 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008248 at pt 13 Maximum DWI gradient std dev = 0.015080252 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.53065 # 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 1.031127 -0.759812 1.447896 2 6 0 1.032332 0.762675 1.446388 3 6 0 1.386206 1.343683 0.115605 4 6 0 2.380535 0.683226 -0.663910 5 6 0 2.379525 -0.686835 -0.662499 6 6 0 1.384132 -1.344138 0.118305 7 1 0 1.276068 2.438276 0.030465 8 1 0 0.023708 1.146217 1.763327 9 1 0 1.768555 1.136446 2.209679 10 1 0 1.766764 -1.133208 2.211935 11 1 0 0.021868 -1.141097 1.765531 12 1 0 3.010500 1.260588 -1.354865 13 1 0 3.008607 -1.266582 -1.352260 14 1 0 1.272196 -2.438727 0.035440 15 6 0 -0.187577 0.725449 -1.055828 16 1 0 0.088318 1.325716 -1.930094 17 6 0 -0.187865 -0.725903 -1.055378 18 1 0 0.088348 -1.326797 -1.929109 19 6 0 -1.358257 -1.139635 -0.231571 20 6 0 -1.357703 1.139949 -0.231908 21 8 0 -1.821686 2.218362 0.105081 22 8 0 -1.822743 -2.217783 0.105570 23 8 0 -2.010544 0.000374 0.277844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522488 0.000000 3 C 2.515109 1.494584 0.000000 4 C 2.891882 2.505459 1.425671 0.000000 5 C 2.505448 2.891956 2.390634 1.370062 0.000000 6 C 1.494611 2.515199 2.687823 2.390582 1.425661 7 H 3.506690 2.207235 1.103410 2.186826 3.385873 8 H 2.178838 1.124667 2.147180 3.414743 3.846373 9 H 2.172535 1.124430 2.138758 2.972784 3.456450 10 H 1.124430 2.172516 3.267173 3.456390 2.972725 11 H 1.124667 2.178815 3.279910 3.846251 3.414708 12 H 3.981884 3.465268 2.192604 1.098918 2.161008 13 H 3.465273 3.981957 3.405921 2.161030 1.098918 14 H 2.207239 3.506749 3.784977 3.385867 2.186875 15 C 3.155927 2.783998 2.057003 2.598188 2.956225 16 H 4.080335 3.550888 2.422750 2.696344 3.302542 17 C 2.784506 3.156514 2.851682 2.955600 2.597570 18 H 3.551685 4.080561 3.605101 3.300763 2.695059 19 C 2.945172 3.485577 3.717456 4.181902 3.789689 20 C 3.483869 2.944703 2.773321 3.790731 4.182035 21 O 4.337190 3.473261 3.325018 4.539455 5.165222 22 O 3.474492 4.339629 4.793902 5.164833 4.537928 23 O 3.346442 3.347491 3.656325 4.542551 4.541939 6 7 8 9 10 6 C 0.000000 7 H 3.784977 0.000000 8 H 3.280048 2.498126 0.000000 9 H 3.267250 2.585784 1.801059 0.000000 10 H 2.138735 4.213680 2.904354 2.269657 0.000000 11 H 2.147171 4.170777 2.287316 2.904373 1.801111 12 H 3.405862 2.512835 4.319389 3.776746 4.472046 13 H 2.192600 4.317360 4.943491 4.472101 3.776698 14 H 1.103414 4.877008 4.170868 4.213734 2.585751 15 C 2.851674 2.501213 2.858202 3.828695 4.237019 16 H 3.605994 2.548005 3.698344 4.471772 5.100970 17 C 2.056920 3.651601 3.390383 4.237514 3.829074 18 H 2.423068 4.407537 4.444554 5.101003 4.472449 19 C 2.772171 4.450818 3.333852 4.573533 3.966929 20 C 3.716314 2.948092 2.426788 3.966718 4.571860 21 O 4.792582 3.106447 2.702730 4.299965 5.343110 22 O 3.323773 5.593493 4.180196 5.345611 4.300888 23 O 3.654722 4.099559 2.767273 4.393659 4.392468 11 12 13 14 15 11 H 0.000000 12 H 4.943368 0.000000 13 H 4.319373 2.527172 0.000000 14 H 2.498076 4.317358 2.512919 0.000000 15 C 3.389385 3.256301 3.777784 3.651550 0.000000 16 H 4.443785 2.978973 3.947403 4.408619 1.095801 17 C 2.859004 3.776954 3.255443 2.501086 1.451353 18 H 3.699902 3.945033 2.977296 2.548988 2.247325 19 C 2.427585 5.109687 4.510162 2.945882 2.351262 20 C 3.331088 4.511849 5.109916 4.449131 1.489915 21 O 4.176332 5.137976 6.131917 5.591550 2.499362 22 O 2.705054 6.131246 5.135367 3.103608 3.561633 23 O 2.765298 5.428145 5.427181 4.096872 2.372261 16 17 18 19 20 16 H 0.000000 17 C 2.247342 0.000000 18 H 2.652513 1.095798 0.000000 19 C 3.324984 1.489849 2.238154 0.000000 20 C 2.238152 2.351175 3.325115 2.279584 0.000000 21 O 2.930336 3.561563 4.511575 3.406500 1.221400 22 O 4.511371 2.499266 2.930195 1.221399 3.406540 23 O 3.322159 2.372155 3.322254 1.408759 1.408786 21 22 23 21 O 0.000000 22 O 4.436145 0.000000 23 O 2.232708 2.232749 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272762 0.8874631 0.6782908 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2110042246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000009 0.000000 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.587088693408E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.15D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.37D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.24D-04 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.55D-05 Max=3.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.14D-06 Max=9.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.43D-07 Max=2.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=4.23D-08 Max=5.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.85D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000336990 -0.000107615 -0.000105574 2 6 0.000352825 0.000097512 -0.000089722 3 6 -0.028191682 -0.006908054 -0.015113367 4 6 0.004083858 -0.005246007 -0.003692423 5 6 0.004106952 0.005246824 -0.003703833 6 6 -0.028152980 0.006919765 -0.015142278 7 1 -0.000104368 -0.000247081 -0.000234731 8 1 0.000157618 -0.000125513 0.000591161 9 1 0.000490515 0.000225079 -0.000704693 10 1 0.000485919 -0.000230579 -0.000703869 11 1 0.000154957 0.000126899 0.000586380 12 1 0.001403264 0.000424224 0.001590093 13 1 0.001404581 -0.000420993 0.001590893 14 1 -0.000099066 0.000246353 -0.000235178 15 6 0.022611942 0.011017424 0.020517314 16 1 -0.001852892 -0.001251198 -0.000819170 17 6 0.022586088 -0.011020358 0.020553022 18 1 -0.001847875 0.001246632 -0.000816371 19 6 0.001210026 -0.000115287 -0.000070237 20 6 0.001231481 0.000117181 -0.000071728 21 8 -0.000795531 -0.000646247 -0.000303372 22 8 -0.000803462 0.000642549 -0.000291877 23 8 0.001230842 0.000008490 -0.003330439 ------------------------------------------------------------------- Cartesian Forces: Max 0.028191682 RMS 0.007990681 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009890 at pt 28 Maximum DWI gradient std dev = 0.008860789 at pt 24 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 0.79594 # 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 1.031280 -0.759862 1.447701 2 6 0 1.032493 0.762719 1.446202 3 6 0 1.369486 1.339500 0.106498 4 6 0 2.382838 0.680219 -0.666000 5 6 0 2.381841 -0.683827 -0.664595 6 6 0 1.367434 -1.339948 0.109182 7 1 0 1.275042 2.436712 0.028682 8 1 0 0.024832 1.145379 1.767593 9 1 0 1.772223 1.138122 2.204372 10 1 0 1.770403 -1.134921 2.206633 11 1 0 0.022975 -1.140249 1.769767 12 1 0 3.020727 1.263884 -1.343679 13 1 0 3.018842 -1.269856 -1.341069 14 1 0 1.271202 -2.437168 0.033654 15 6 0 -0.174145 0.731724 -1.043437 16 1 0 0.076343 1.317686 -1.936471 17 6 0 -0.174447 -0.732180 -1.042967 18 1 0 0.076407 -1.318796 -1.935463 19 6 0 -1.357457 -1.139685 -0.231492 20 6 0 -1.356891 1.140000 -0.231829 21 8 0 -1.822066 2.218068 0.104919 22 8 0 -1.823127 -2.217491 0.105412 23 8 0 -2.010020 0.000378 0.276290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522582 0.000000 3 C 2.514066 1.497012 0.000000 4 C 2.892796 2.508313 1.434673 0.000000 5 C 2.508304 2.892871 2.390251 1.364047 0.000000 6 C 1.497042 2.514163 2.679450 2.390193 1.434659 7 H 3.505869 2.206908 1.104015 2.189763 3.382810 8 H 2.178350 1.124767 2.145929 3.420371 3.849289 9 H 2.173451 1.123810 2.145652 2.970111 3.452840 10 H 1.123810 2.173432 3.270177 3.452800 2.970065 11 H 1.124766 2.178327 3.275470 3.849157 3.420334 12 H 3.980609 3.462322 2.198938 1.098552 2.159377 13 H 3.462331 3.980682 3.409482 2.159401 1.098553 14 H 2.206909 3.505931 3.778649 3.382802 2.189811 15 C 3.143827 2.766810 2.018548 2.585202 2.946247 16 H 4.084205 3.558748 2.417937 2.709314 3.307423 17 C 2.767304 3.144422 2.827872 2.945621 2.584592 18 H 3.559492 4.084417 3.592798 3.305634 2.708010 19 C 2.944490 3.485063 3.700921 4.182183 3.791799 20 C 3.483340 2.944025 2.754522 3.792818 4.182314 21 O 4.337363 3.473556 3.310270 4.543183 5.165848 22 O 3.474775 4.339808 4.779640 5.165456 4.541673 23 O 3.346592 3.347648 3.639112 4.543930 4.543330 6 7 8 9 10 6 C 0.000000 7 H 3.778647 0.000000 8 H 3.275630 2.500875 0.000000 9 H 3.270245 2.582083 1.801167 0.000000 10 H 2.145628 4.212530 2.905088 2.273044 0.000000 11 H 2.145925 4.170575 2.285629 2.905120 1.801217 12 H 3.409417 2.511238 4.320815 3.763409 4.463439 13 H 2.198929 4.319225 4.945830 4.463470 3.763376 14 H 1.104019 4.873884 4.170686 4.212569 2.582031 15 C 2.827865 2.481242 2.848261 3.808119 4.222391 16 H 3.593693 2.559477 3.708427 4.478262 5.103962 17 C 2.018471 3.645727 3.385881 4.222886 3.808483 18 H 2.418216 4.404365 4.448307 5.103966 4.478882 19 C 2.753397 4.448411 3.335953 4.573482 3.965852 20 C 3.699780 2.945572 2.430407 3.965657 4.571797 21 O 4.778327 3.105752 2.706692 4.300338 5.344677 22 O 3.309044 5.591613 4.181709 5.347178 4.301226 23 O 3.637526 4.097397 2.770494 4.395148 4.393942 11 12 13 14 15 11 H 0.000000 12 H 4.945697 0.000000 13 H 4.320801 2.533742 0.000000 14 H 2.500832 4.319221 2.511319 0.000000 15 C 3.384857 3.252775 3.780222 3.645687 0.000000 16 H 4.447526 3.003947 3.963355 4.405452 1.097089 17 C 2.849030 3.779397 3.251932 2.481129 1.463905 18 H 3.709914 3.960993 3.002270 2.560412 2.250138 19 C 2.431180 5.116894 4.516648 2.943402 2.358317 20 C 3.333160 4.518306 5.117114 4.446739 1.491403 21 O 4.177822 5.144079 6.139291 5.589688 2.498717 22 O 2.708989 6.138628 5.141496 3.102947 3.568875 23 O 2.768497 5.434075 5.433121 4.094744 2.376339 16 17 18 19 20 16 H 0.000000 17 C 2.250154 0.000000 18 H 2.636482 1.097085 0.000000 19 C 3.316837 1.491330 2.234180 0.000000 20 C 2.234174 2.358214 3.316985 2.279685 0.000000 21 O 2.929491 3.568789 4.502973 3.406397 1.221482 22 O 4.502748 2.498613 2.929343 1.221481 3.406443 23 O 3.314291 2.376217 3.314400 1.408341 1.408369 21 22 23 21 O 0.000000 22 O 4.435559 0.000000 23 O 2.232229 2.232279 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2299524 0.8898288 0.6792612 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4673208395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000041 0.000000 0.000039 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.645199661164E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.59D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=2.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.28D-04 Max=6.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.37D-05 Max=3.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.37D-06 Max=7.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.93D-07 Max=1.52D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.91D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.65D-08 Max=2.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=5.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177006 -0.000094655 -0.000669974 2 6 0.000192956 0.000083122 -0.000652647 3 6 -0.033934570 -0.008847903 -0.019187048 4 6 0.004252897 -0.005065665 -0.003945895 5 6 0.004279870 0.005066872 -0.003956407 6 6 -0.033887842 0.008859674 -0.019222192 7 1 -0.000220182 -0.000350534 -0.000328713 8 1 0.000214101 -0.000144176 0.000759488 9 1 0.000654509 0.000299451 -0.000994355 10 1 0.000649879 -0.000305753 -0.000993512 11 1 0.000211537 0.000145587 0.000754620 12 1 0.001714757 0.000545522 0.002006606 13 1 0.001716318 -0.000541530 0.002007518 14 1 -0.000214947 0.000349761 -0.000329599 15 6 0.027636345 0.012266011 0.025406768 16 1 -0.001949802 -0.001515520 -0.000740854 17 6 0.027607937 -0.012270208 0.025449498 18 1 -0.001943988 0.001510252 -0.000737774 19 6 0.001814114 -0.000144450 0.000461537 20 6 0.001838789 0.000147538 0.000461921 21 8 -0.001092490 -0.000876319 -0.000544984 22 8 -0.001101553 0.000874404 -0.000533473 23 8 0.001384357 0.000008519 -0.004470530 ------------------------------------------------------------------- Cartesian Forces: Max 0.033934570 RMS 0.009706289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008189 at pt 45 Maximum DWI gradient std dev = 0.005798913 at pt 24 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.06122 # 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 1.031310 -0.759897 1.447224 2 6 0 1.032530 0.762748 1.445733 3 6 0 1.352923 1.335072 0.096955 4 6 0 2.384768 0.677895 -0.667808 5 6 0 2.383784 -0.681503 -0.666408 6 6 0 1.350894 -1.335515 0.099621 7 1 0 1.273419 2.434714 0.026596 8 1 0 0.026119 1.144602 1.772115 9 1 0 1.776244 1.139935 2.198198 10 1 0 1.774398 -1.136771 2.200464 11 1 0 0.024249 -1.139464 1.774263 12 1 0 3.030887 1.267279 -1.331976 13 1 0 3.029011 -1.273228 -1.329360 14 1 0 1.269609 -2.435175 0.031563 15 6 0 -0.160605 0.737450 -1.030818 16 1 0 0.066048 1.309398 -1.940888 17 6 0 -0.160921 -0.737908 -1.030327 18 1 0 0.066145 -1.310537 -1.939860 19 6 0 -1.356470 -1.139749 -0.231127 20 6 0 -1.355891 1.140066 -0.231463 21 8 0 -1.822490 2.217732 0.104683 22 8 0 -1.823554 -2.217155 0.105180 23 8 0 -2.009536 0.000381 0.274569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522646 0.000000 3 C 2.513077 1.499803 0.000000 4 C 2.893519 2.510538 1.442723 0.000000 5 C 2.510532 2.893595 2.389974 1.359399 0.000000 6 C 1.499835 2.513182 2.670589 2.389908 1.442704 7 H 3.504616 2.206229 1.104754 2.191736 3.379937 8 H 2.177860 1.124810 2.145425 3.425531 3.852225 9 H 2.174454 1.123203 2.152325 2.966104 3.448581 10 H 1.123203 2.174433 3.272980 3.448557 2.966070 11 H 1.124809 2.177837 3.271401 3.852084 3.425494 12 H 3.978907 3.458851 2.204995 1.098163 2.158582 13 H 3.458864 3.978980 3.412753 2.158607 1.098163 14 H 2.206228 3.504682 3.771735 3.379926 2.191784 15 C 3.131038 2.749094 1.979846 2.571817 2.936007 16 H 4.085709 3.564003 2.410293 2.719557 3.310572 17 C 2.749574 3.131640 2.803522 2.935378 2.571214 18 H 3.564700 4.085909 3.578220 3.308775 2.718238 19 C 2.943236 3.484060 3.684180 4.182269 3.793278 20 C 3.482323 2.942772 2.735609 3.794275 4.182399 21 O 4.337379 3.473691 3.295814 4.546301 5.166516 22 O 3.474900 4.339830 4.765332 5.166120 4.544807 23 O 3.346623 3.347685 3.622027 4.544998 4.544411 6 7 8 9 10 6 C 0.000000 7 H 3.771731 0.000000 8 H 3.271581 2.503394 0.000000 9 H 3.273041 2.577817 1.801250 0.000000 10 H 2.152300 4.210960 2.905963 2.276707 0.000000 11 H 2.145425 4.170073 2.284067 2.906005 1.801298 12 H 3.412680 2.509445 4.321927 3.748663 4.453802 13 H 2.204982 4.320828 4.947970 4.453813 3.748644 14 H 1.104759 4.869893 4.170202 4.210986 2.577751 15 C 2.803516 2.460743 2.838499 3.786809 4.206913 16 H 3.579116 2.568088 3.716873 4.481688 5.104214 17 C 1.979773 3.638673 3.381199 4.207407 3.787158 18 H 2.410536 4.399019 4.450625 5.104192 4.482254 19 C 2.734508 4.445168 3.338082 4.573016 3.964212 20 C 3.683042 2.942105 2.433989 3.964029 4.571320 21 O 4.764027 3.104486 2.710958 4.300620 5.346269 22 O 3.294607 5.589034 4.183464 5.348768 4.301477 23 O 3.620458 4.094541 2.774127 4.396711 4.395491 11 12 13 14 15 11 H 0.000000 12 H 4.947828 0.000000 13 H 4.321916 2.540510 0.000000 14 H 2.503356 4.320822 2.509527 0.000000 15 C 3.380156 3.249159 3.782275 3.638641 0.000000 16 H 4.449833 3.027015 3.977823 4.400107 1.098510 17 C 2.839236 3.781455 3.248331 2.460638 1.475357 18 H 3.718296 3.975469 3.025340 2.568976 2.252115 19 C 2.434742 5.123919 4.522872 2.939969 2.365053 20 C 3.335263 4.524503 5.124132 4.443509 1.493244 21 O 4.179558 5.150011 6.146572 5.587125 2.498492 22 O 2.713232 6.145917 5.147455 3.101710 3.575693 23 O 2.772113 5.439842 5.438900 4.091916 2.380306 16 17 18 19 20 16 H 0.000000 17 C 2.252131 0.000000 18 H 2.619935 1.098505 0.000000 19 C 3.308347 1.493163 2.229970 0.000000 20 C 2.229959 2.364936 3.308513 2.279815 0.000000 21 O 2.928482 3.575593 4.493972 3.406263 1.221505 22 O 4.493725 2.498379 2.928328 1.221505 3.406313 23 O 3.306029 2.380169 3.306154 1.407878 1.407908 21 22 23 21 O 0.000000 22 O 4.434888 0.000000 23 O 2.231702 2.231759 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2328850 0.8923333 0.6802688 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7548136957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000071 0.000000 0.000069 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.712989139582E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.84D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=9.38D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.21D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.79D-06 Max=6.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.17D-07 Max=1.30D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.57D-07 Max=1.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.22D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=3.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083215 -0.000071561 -0.001441324 2 6 -0.000067572 0.000058272 -0.001422943 3 6 -0.038050609 -0.010525075 -0.022601933 4 6 0.004002589 -0.004460355 -0.003846720 5 6 0.004032277 0.004463299 -0.003855514 6 6 -0.037996985 0.010535761 -0.022642414 7 1 -0.000373608 -0.000463105 -0.000435646 8 1 0.000273451 -0.000144266 0.000901957 9 1 0.000807534 0.000361123 -0.001291872 10 1 0.000802862 -0.000368248 -0.001290932 11 1 0.000270910 0.000145670 0.000896965 12 1 0.001920286 0.000637560 0.002353581 13 1 0.001922121 -0.000632829 0.002354614 14 1 -0.000368178 0.000462359 -0.000436933 15 6 0.031432226 0.012656623 0.029315891 16 1 -0.001854146 -0.001711723 -0.000520059 17 6 0.031402723 -0.012661872 0.029363931 18 1 -0.001848084 0.001705961 -0.000516931 19 6 0.002531648 -0.000166769 0.001182207 20 6 0.002559180 0.000170887 0.001183703 21 8 -0.001367568 -0.001104104 -0.000845170 22 8 -0.001377855 0.001103504 -0.000833735 23 8 0.001430011 0.000008886 -0.005570726 ------------------------------------------------------------------- Cartesian Forces: Max 0.038050609 RMS 0.011004543 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005988 at pt 45 Maximum DWI gradient std dev = 0.004170807 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.32651 # 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 1.031215 -0.759918 1.446448 2 6 0 1.032442 0.762764 1.444964 3 6 0 1.336542 1.330432 0.087048 4 6 0 2.386341 0.676114 -0.669345 5 6 0 2.385371 -0.679720 -0.667948 6 6 0 1.334537 -1.330871 0.089697 7 1 0 1.271158 2.432323 0.024173 8 1 0 0.027575 1.143936 1.776835 9 1 0 1.780590 1.141841 2.191179 10 1 0 1.778721 -1.138714 2.193449 11 1 0 0.025693 -1.138792 1.778958 12 1 0 3.040835 1.270725 -1.319850 13 1 0 3.038969 -1.276650 -1.317229 14 1 0 1.267375 -2.432788 0.029133 15 6 0 -0.147018 0.742660 -1.017991 16 1 0 0.057510 1.301009 -1.943443 17 6 0 -0.147347 -0.743121 -1.017480 18 1 0 0.057636 -1.302177 -1.942397 19 6 0 -1.355268 -1.139818 -0.230475 20 6 0 -1.354678 1.140136 -0.230811 21 8 0 -1.822952 2.217358 0.104372 22 8 0 -1.824019 -2.216781 0.104872 23 8 0 -2.009097 0.000384 0.272685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522683 0.000000 3 C 2.512121 1.502884 0.000000 4 C 2.893982 2.512142 1.449946 0.000000 5 C 2.512139 2.894059 2.389723 1.355835 0.000000 6 C 1.502919 2.512233 2.661305 2.389650 1.449923 7 H 3.502975 2.205235 1.105618 2.192914 3.377175 8 H 2.177409 1.124805 2.145589 3.430224 3.855112 9 H 2.175517 1.122614 2.158729 2.960817 3.443611 10 H 1.122615 2.175496 3.275536 3.443602 2.960793 11 H 1.124804 2.177386 3.267713 3.854962 3.430186 12 H 3.976743 3.454832 2.210779 1.097762 2.158436 13 H 3.454851 3.976817 3.415718 2.158463 1.097761 14 H 2.205232 3.503045 3.764301 3.377162 2.192962 15 C 3.117600 2.730875 1.941015 2.558103 2.925524 16 H 4.084958 3.566722 2.399934 2.727137 3.311965 17 C 2.731342 3.118208 2.778764 2.924893 2.557509 18 H 3.567376 4.085149 3.561584 3.310161 2.725807 19 C 2.941377 3.482538 3.667260 4.182088 3.794134 20 C 3.480788 2.940913 2.716599 3.795109 4.182216 21 O 4.337235 3.473659 3.281667 4.548870 5.167158 22 O 3.474858 4.339689 4.751019 5.166758 4.547392 23 O 3.346532 3.347599 3.605106 4.545758 4.545182 6 7 8 9 10 6 C 0.000000 7 H 3.764297 0.000000 8 H 3.267913 2.505646 0.000000 9 H 3.275591 2.573087 1.801318 0.000000 10 H 2.158703 4.209000 2.906987 2.280558 0.000000 11 H 2.145593 4.169330 2.282730 2.907040 1.801364 12 H 3.415637 2.507481 4.322646 3.732580 4.443152 13 H 2.210762 4.322151 4.949844 4.443145 3.732574 14 H 1.105622 4.865114 4.169475 4.209015 2.573008 15 C 2.778760 2.439731 2.828879 3.764809 4.190631 16 H 3.562477 2.573777 3.723713 4.482125 5.101833 17 C 1.940945 3.630515 3.376356 4.191123 3.765142 18 H 2.400147 4.391642 4.451636 5.101789 4.482642 19 C 2.715522 4.441075 3.340222 4.572088 3.961982 20 C 3.666125 2.937648 2.437474 3.961811 4.570381 21 O 4.749724 3.102605 2.715478 4.300816 5.347852 22 O 3.280479 5.585768 4.185485 5.350349 4.301642 23 O 3.603555 4.090985 2.778168 4.398327 4.397095 11 12 13 14 15 11 H 0.000000 12 H 4.949693 0.000000 13 H 4.322639 2.547377 0.000000 14 H 2.505611 4.322143 2.507566 0.000000 15 C 3.375294 3.245363 3.783870 3.630488 0.000000 16 H 4.450832 3.047953 3.990685 4.392729 1.100022 17 C 2.829586 3.783055 3.244551 2.439633 1.485781 18 H 3.725077 3.988341 3.046282 2.574622 2.253391 19 C 2.438211 5.130612 4.528694 2.935545 2.371449 20 C 3.337380 4.530297 5.130817 4.439427 1.495353 21 O 4.181563 5.155671 6.153642 5.583873 2.498636 22 O 2.717730 6.152994 5.153141 3.099856 3.582101 23 O 2.776139 5.445342 5.444411 4.088387 2.384147 16 17 18 19 20 16 H 0.000000 17 C 2.253406 0.000000 18 H 2.603186 1.100016 0.000000 19 C 3.299672 1.495266 2.225609 0.000000 20 C 2.225593 2.371319 3.299856 2.279954 0.000000 21 O 2.927350 3.581988 4.484752 3.406095 1.221489 22 O 4.484484 2.498515 2.927189 1.221489 3.406150 23 O 3.297532 2.383996 3.297672 1.407381 1.407412 21 22 23 21 O 0.000000 22 O 4.434140 0.000000 23 O 2.231134 2.231196 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2360714 0.8949758 0.6813150 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0732508015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000099 0.000000 0.000094 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.788194669018E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=4.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.10D-04 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.09D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.55D-06 Max=4.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.93D-07 Max=1.09D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=1.98D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=3.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392400 -0.000044565 -0.002336510 2 6 -0.000377283 0.000029310 -0.002317382 3 6 -0.041062825 -0.011959135 -0.025450765 4 6 0.003528975 -0.003756901 -0.003552883 5 6 0.003560849 0.003762385 -0.003559792 6 6 -0.041003140 0.011968145 -0.025495785 7 1 -0.000543597 -0.000572808 -0.000548353 8 1 0.000333638 -0.000129012 0.001017743 9 1 0.000945704 0.000408924 -0.001583453 10 1 0.000941000 -0.000416843 -0.001582382 11 1 0.000331073 0.000130368 0.001012638 12 1 0.002043316 0.000706099 0.002642718 13 1 0.002045456 -0.000700646 0.002643874 14 1 -0.000537861 0.000572099 -0.000550001 15 6 0.034326883 0.012589362 0.032518536 16 1 -0.001643739 -0.001849283 -0.000232142 17 6 0.034297020 -0.012595645 0.032570720 18 1 -0.001637803 0.001843208 -0.000229084 19 6 0.003320463 -0.000176016 0.001995919 20 6 0.003350476 0.000181081 0.001997987 21 8 -0.001611465 -0.001318982 -0.001180230 22 8 -0.001623035 0.001319463 -0.001168961 23 8 0.001408296 0.000009392 -0.006612414 ------------------------------------------------------------------- Cartesian Forces: Max 0.041062825 RMS 0.012017942 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004258 at pt 45 Maximum DWI gradient std dev = 0.003058420 at pt 47 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.59181 # 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 1.031005 -0.759927 1.445372 2 6 0 1.032237 0.762767 1.443896 3 6 0 1.320353 1.325620 0.076856 4 6 0 2.387592 0.674746 -0.670635 5 6 0 2.386634 -0.678349 -0.669240 6 6 0 1.318371 -1.326055 0.079486 7 1 0 1.268285 2.429597 0.021413 8 1 0 0.029198 1.143414 1.781689 9 1 0 1.785219 1.143800 2.183371 10 1 0 1.783328 -1.140711 2.185646 11 1 0 0.027304 -1.138263 1.783787 12 1 0 3.050470 1.274188 -1.307382 13 1 0 3.048615 -1.280086 -1.304755 14 1 0 1.264528 -2.430065 0.026364 15 6 0 -0.133437 0.747421 -1.004979 16 1 0 0.050668 1.292632 -1.944328 17 6 0 -0.133776 -0.747884 -1.004448 18 1 0 0.050821 -1.293828 -1.943266 19 6 0 -1.353845 -1.139885 -0.229551 20 6 0 -1.353243 1.140206 -0.229886 21 8 0 -1.823445 2.216951 0.103983 22 8 0 -1.824516 -2.216374 0.104486 23 8 0 -2.008701 0.000386 0.270647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522695 0.000000 3 C 2.511187 1.506191 0.000000 4 C 2.894149 2.513160 1.456495 0.000000 5 C 2.513159 2.894227 2.389457 1.353096 0.000000 6 C 1.506228 2.511307 2.651676 2.389375 1.456468 7 H 3.501003 2.203973 1.106594 2.193463 3.374468 8 H 2.177024 1.124759 2.146330 3.434466 3.857898 9 H 2.176617 1.122048 2.164847 2.954355 3.437923 10 H 1.122049 2.176594 3.277824 3.437929 2.954341 11 H 1.124758 2.177001 3.264400 3.857739 3.434429 12 H 3.974106 3.450268 2.216318 1.097354 2.158774 13 H 3.450291 3.974180 3.418397 2.158802 1.097354 14 H 2.203968 3.501076 3.756439 3.374452 2.193512 15 C 3.103586 2.712198 1.902153 2.544141 2.914841 16 H 4.082171 3.567113 2.387126 2.732268 3.311700 17 C 2.712651 3.104197 2.753748 2.914207 2.543554 18 H 3.567727 4.082356 3.543178 3.309890 2.730930 19 C 2.938919 3.480502 3.650196 4.181601 3.794408 20 C 3.478739 2.938455 2.697514 3.795360 4.181729 21 O 4.336935 3.473462 3.267824 4.550962 5.167727 22 O 3.474652 4.339393 4.736737 5.167323 4.549500 23 O 3.346322 3.347393 3.588370 4.546225 4.545662 6 7 8 9 10 6 C 0.000000 7 H 3.756434 0.000000 8 H 3.264619 2.507623 0.000000 9 H 3.277874 2.567987 1.801377 0.000000 10 H 2.164820 4.206694 2.908158 2.284513 0.000000 11 H 2.146337 4.168408 2.281679 2.908221 1.801421 12 H 3.418308 2.505364 4.322909 3.715268 4.431549 13 H 2.216298 4.323198 4.951400 4.431525 3.715276 14 H 1.106598 4.859666 4.168568 4.206698 2.567895 15 C 2.753746 2.418268 2.819358 3.742183 4.173622 16 H 3.544068 2.576706 3.729065 4.479812 5.097054 17 C 1.902085 3.621402 3.371369 4.174111 3.742500 18 H 2.387310 4.382474 4.451506 5.096990 4.480284 19 C 2.696462 4.436186 3.342357 4.570682 3.959171 20 C 3.649065 2.932250 2.440816 3.959010 4.568966 21 O 4.735451 3.100134 2.720196 4.300925 5.349395 22 O 3.266654 5.581878 4.187772 5.351889 4.301722 23 O 3.586837 4.086786 2.782588 4.399970 4.398729 11 12 13 14 15 11 H 0.000000 12 H 4.951241 0.000000 13 H 4.322907 2.554276 0.000000 14 H 2.507591 4.323188 2.505453 0.000000 15 C 3.370291 3.241326 3.784984 3.621380 0.000000 16 H 4.450690 3.066734 4.001952 4.383555 1.101601 17 C 2.820035 3.784174 3.240530 2.418173 1.495306 18 H 3.730373 3.999619 3.065070 2.577511 2.254115 19 C 2.441538 5.136873 4.534024 2.930177 2.377522 20 C 3.339492 4.535597 5.137072 4.434549 1.497657 21 O 4.183835 5.160989 6.160420 5.579996 2.499088 22 O 2.722427 6.159779 5.158487 3.097411 3.588139 23 O 2.780546 5.450501 5.449582 4.084213 2.387865 16 17 18 19 20 16 H 0.000000 17 C 2.254130 0.000000 18 H 2.586461 1.101595 0.000000 19 C 3.290936 1.497564 2.221172 0.000000 20 C 2.221151 2.377379 3.291138 2.280091 0.000000 21 O 2.926131 3.588014 4.475452 3.405894 1.221450 22 O 4.475162 2.498959 2.925964 1.221450 3.405955 23 O 3.288923 2.387701 3.289078 1.406859 1.406892 21 22 23 21 O 0.000000 22 O 4.433325 0.000000 23 O 2.230528 2.230596 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2394935 0.8977474 0.6823973 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4207443567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000124 0.000000 0.000114 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.869248824256E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.04D-04 Max=4.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=6.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.99D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.42D-06 Max=3.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.05D-07 Max=9.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.83D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000714367 -0.000016928 -0.003287810 2 6 -0.000699894 -0.000000413 -0.003268171 3 6 -0.043275821 -0.013151374 -0.027785383 4 6 0.002956359 -0.003103289 -0.003165363 5 6 0.002990175 0.003111719 -0.003170513 6 6 -0.043210709 0.013158423 -0.027834146 7 1 -0.000713506 -0.000672328 -0.000660111 8 1 0.000393045 -0.000102553 0.001108123 9 1 0.001067104 0.000443738 -0.001860237 10 1 0.001062390 -0.000452394 -0.001859018 11 1 0.000390428 0.000103824 0.001102929 12 1 0.002104619 0.000757094 0.002885320 13 1 0.002107081 -0.000750931 0.002886592 14 1 -0.000707410 0.000671647 -0.000662073 15 6 0.036512822 0.012307517 0.035162140 16 1 -0.001377991 -0.001942249 0.000074163 17 6 0.036482877 -0.012314825 0.035217550 18 1 -0.001372413 0.001935994 0.000077102 19 6 0.004136279 -0.000173130 0.002838724 20 6 0.004168418 0.000179080 0.002840974 21 8 -0.001819477 -0.001516173 -0.001532349 22 8 -0.001832392 0.001517591 -0.001521321 23 8 0.001352384 0.000009959 -0.007587121 ------------------------------------------------------------------- Cartesian Forces: Max 0.043275821 RMS 0.012817268 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003465 at pt 29 Maximum DWI gradient std dev = 0.002300375 at pt 47 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.85712 # 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 1.030690 -0.759926 1.444006 2 6 0 1.031927 0.762759 1.442537 3 6 0 1.304355 1.320675 0.066448 4 6 0 2.388556 0.673684 -0.671704 5 6 0 2.387611 -0.677284 -0.670311 6 6 0 1.302398 -1.321108 0.069060 7 1 0 1.264856 2.426598 0.018331 8 1 0 0.030985 1.143051 1.786624 9 1 0 1.790090 1.145781 2.174832 10 1 0 1.788179 -1.142730 2.177113 11 1 0 0.029079 -1.137895 1.788700 12 1 0 3.059745 1.277651 -1.294613 13 1 0 3.057900 -1.283523 -1.291980 14 1 0 1.261126 -2.427069 0.023273 15 6 0 -0.119902 0.751806 -0.991806 16 1 0 0.045369 1.284325 -1.943770 17 6 0 -0.120253 -0.752271 -0.991254 18 1 0 0.045545 -1.285548 -1.942695 19 6 0 -1.352205 -1.139947 -0.228371 20 6 0 -1.351590 1.140270 -0.228705 21 8 0 -1.823963 2.216514 0.103518 22 8 0 -1.825037 -2.215936 0.104025 23 8 0 -2.008344 0.000389 0.268462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522687 0.000000 3 C 2.510271 1.509672 0.000000 4 C 2.894005 2.513641 1.462518 0.000000 5 C 2.513643 2.894086 2.389163 1.350970 0.000000 6 C 1.509711 2.510398 2.641786 2.389073 1.462487 7 H 3.498760 2.202494 1.107673 2.193526 3.371779 8 H 2.176722 1.124679 2.147563 3.438288 3.860549 9 H 2.177732 1.121505 2.170670 2.946829 3.431536 10 H 1.121506 2.177707 3.279842 3.431555 2.946826 11 H 1.124677 2.176699 3.261449 3.860381 3.438251 12 H 3.970997 3.445163 2.221651 1.096944 2.159465 13 H 3.445193 3.971073 3.420832 2.159496 1.096943 14 H 2.202487 3.498835 3.748243 3.371760 2.193576 15 C 3.089073 2.693113 1.863336 2.530006 2.904011 16 H 4.077603 3.565446 2.372203 2.735245 3.309941 17 C 2.693551 3.089688 2.728617 2.903375 2.529428 18 H 3.566024 4.077782 3.523302 3.308128 2.733902 19 C 2.935889 3.477975 3.633027 4.180801 3.794152 20 C 3.476200 2.935425 2.678377 3.795082 4.180926 21 O 4.336490 3.473109 3.254270 4.552649 5.168195 22 O 3.474290 4.338950 4.722513 5.167788 4.551204 23 O 3.345999 3.347075 3.571826 4.546424 4.545873 6 7 8 9 10 6 C 0.000000 7 H 3.748238 0.000000 8 H 3.261686 2.509341 0.000000 9 H 3.279888 2.562588 1.801434 0.000000 10 H 2.170642 4.204083 2.909469 2.288514 0.000000 11 H 2.147573 4.167369 2.280948 2.909542 1.801477 12 H 3.420734 2.503103 4.322676 3.696818 4.419051 13 H 2.221628 4.323993 4.952603 4.419009 3.696839 14 H 1.107678 4.853672 4.167543 4.204078 2.562486 15 C 2.728616 2.396427 2.809895 3.718989 4.155970 16 H 3.524187 2.577165 3.733096 4.475057 5.090154 17 C 1.863270 3.611509 3.366263 4.156454 3.719290 18 H 2.372362 4.371770 4.450407 5.090071 4.475488 19 C 2.677349 4.430588 3.344473 4.568802 3.955802 20 C 3.631900 2.925997 2.443987 3.955651 4.567078 21 O 4.721239 3.097127 2.725069 4.300952 5.350878 22 O 3.253120 5.577447 4.190317 5.353367 4.301720 23 O 3.570312 4.082021 2.787356 4.401621 4.400370 11 12 13 14 15 11 H 0.000000 12 H 4.952436 0.000000 13 H 4.322679 2.561176 0.000000 14 H 2.509311 4.323981 2.503195 0.000000 15 C 3.365171 3.237029 3.785643 3.611492 0.000000 16 H 4.449579 3.083490 4.011735 4.372845 1.103235 17 C 2.810543 3.784837 3.236250 2.396335 1.504077 18 H 3.734352 4.009414 3.081837 2.577934 2.254411 19 C 2.444693 5.142660 4.538821 2.923954 2.383302 20 C 3.341587 4.540364 5.142852 4.428960 1.500094 21 O 4.186366 5.165930 6.166868 5.575580 2.499786 22 O 2.727279 6.166234 5.163458 3.094431 3.593859 23 O 2.785302 5.455284 5.454378 4.079474 2.391467 16 17 18 19 20 16 H 0.000000 17 C 2.254427 0.000000 18 H 2.569873 1.103228 0.000000 19 C 3.282210 1.499996 2.216711 0.000000 20 C 2.216685 2.383146 3.282428 2.280217 0.000000 21 O 2.924854 3.593723 4.466149 3.405663 1.221397 22 O 4.465839 2.499648 2.924682 1.221397 3.405728 23 O 3.280274 2.391291 3.280443 1.406317 1.406353 21 22 23 21 O 0.000000 22 O 4.432451 0.000000 23 O 2.229891 2.229964 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2431271 0.9006355 0.6835108 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7947407749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000144 0.000000 0.000129 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.954863722606E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.96D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.98D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.03D-04 Max=6.28D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.31D-06 Max=3.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.44D-07 Max=7.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.08D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.72D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001025247 0.000009953 -0.004243506 2 6 -0.001011501 -0.000029427 -0.004223544 3 6 -0.044779087 -0.014074519 -0.029590494 4 6 0.002352540 -0.002542336 -0.002737762 5 6 0.002388150 0.002553909 -0.002741354 6 6 -0.044709066 0.014079436 -0.029642040 7 1 -0.000872147 -0.000756679 -0.000765658 8 1 0.000450639 -0.000068626 0.001175075 9 1 0.001171136 0.000466941 -0.002116260 10 1 0.001166432 -0.000476258 -0.002114882 11 1 0.000447945 0.000069776 0.001169817 12 1 0.002119330 0.000795008 0.003089288 13 1 0.002122119 -0.000788152 0.003090670 14 1 -0.000865670 0.000756009 -0.000767881 15 6 0.038029844 0.011913321 0.037265305 16 1 -0.001096755 -0.002002316 0.000369641 17 6 0.037999877 -0.011921600 0.037323014 18 1 -0.001091666 0.001995967 0.000372440 19 6 0.004940334 -0.000161863 0.003670975 20 6 0.004974293 0.000168620 0.003673126 21 8 -0.001990778 -0.001692936 -0.001888293 22 8 -0.002005095 0.001695210 -0.001877554 23 8 0.001284373 0.000010562 -0.008490123 ------------------------------------------------------------------- Cartesian Forces: Max 0.044779087 RMS 0.013415145 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003649 at pt 19 Maximum DWI gradient std dev = 0.001800796 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.12243 # 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 1.030282 -0.759916 1.442361 2 6 0 1.031524 0.762742 1.440899 3 6 0 1.288544 1.315641 0.055885 4 6 0 2.389272 0.672850 -0.672579 5 6 0 2.388340 -0.676446 -0.671187 6 6 0 1.286612 -1.316072 0.058479 7 1 0 1.260932 2.423384 0.014945 8 1 0 0.032938 1.142853 1.791614 9 1 0 1.795183 1.147765 2.165598 10 1 0 1.793252 -1.144754 2.167885 11 1 0 0.031021 -1.137692 1.793668 12 1 0 3.068659 1.281121 -1.281531 13 1 0 3.066826 -1.286963 -1.278892 14 1 0 1.257230 -2.423858 0.019878 15 6 0 -0.106451 0.755877 -0.978484 16 1 0 0.041409 1.276091 -1.941994 17 6 0 -0.106812 -0.756346 -0.977912 18 1 0 0.041605 -1.277340 -1.940906 19 6 0 -1.350350 -1.140003 -0.226949 20 6 0 -1.349723 1.140328 -0.227283 21 8 0 -1.824503 2.216050 0.102978 22 8 0 -1.825581 -2.215472 0.103488 23 8 0 -2.008018 0.000392 0.266131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522659 0.000000 3 C 2.509372 1.513281 0.000000 4 C 2.893552 2.513633 1.468142 0.000000 5 C 2.513638 2.893635 2.388848 1.349297 0.000000 6 C 1.513322 2.509507 2.631715 2.388748 1.468107 7 H 3.496300 2.200842 1.108844 2.193219 3.369091 8 H 2.176511 1.124570 2.149222 3.441723 3.863050 9 H 2.178851 1.120984 2.176178 2.938322 3.424460 10 H 1.120986 2.178825 3.281587 3.424494 2.938328 11 H 1.124568 2.176488 3.258849 3.862873 3.441687 12 H 3.967418 3.439515 2.226810 1.096532 2.160422 13 H 3.439551 3.967494 3.423078 2.160454 1.096531 14 H 2.200834 3.496379 3.739803 3.369068 2.193270 15 C 3.074131 2.673658 1.824628 2.515771 2.893088 16 H 4.071493 3.561997 2.355511 2.736379 3.306876 17 C 2.674082 3.074749 2.703495 2.892450 2.515203 18 H 3.562542 4.071668 3.502225 3.305062 2.735036 19 C 2.932315 3.474979 3.615790 4.179688 3.793419 20 C 3.473192 2.931849 2.659206 3.794326 4.179812 21 O 4.335910 3.472611 3.240990 4.553993 5.168550 22 O 3.473784 4.338372 4.708375 5.168140 4.552565 23 O 3.345572 3.346651 3.555475 4.546376 4.545837 6 7 8 9 10 6 C 0.000000 7 H 3.739798 0.000000 8 H 3.259105 2.510833 0.000000 9 H 3.281628 2.556939 1.801497 0.000000 10 H 2.176149 4.201205 2.910915 2.292521 0.000000 11 H 2.149235 4.166270 2.280547 2.910998 1.801540 12 H 3.422971 2.500698 4.321914 3.677257 4.405678 13 H 2.226785 4.324574 4.953432 4.405620 3.677293 14 H 1.108848 4.847246 4.166458 4.201190 2.556826 15 C 2.703496 2.374282 2.800469 3.695272 4.137742 16 H 3.503103 2.575486 3.735995 4.468165 5.081392 17 C 1.824563 3.600996 3.361066 4.138221 3.695557 18 H 2.355650 4.359755 4.448496 5.081293 4.468558 19 C 2.658202 4.424368 3.346567 4.566458 3.951896 20 C 3.614668 2.918977 2.446979 3.951755 4.564726 21 O 4.707112 3.093646 2.730079 4.300902 5.352289 22 O 3.239860 5.572556 4.193114 5.354773 4.301642 23 O 3.553982 4.076766 2.792458 4.403269 4.402009 11 12 13 14 15 11 H 0.000000 12 H 4.953257 0.000000 13 H 4.321923 2.568086 0.000000 14 H 2.510805 4.324559 2.500795 0.000000 15 C 3.359960 3.232498 3.785912 3.600982 0.000000 16 H 4.447654 3.098464 4.020211 4.360824 1.104915 17 C 2.801085 3.785112 3.231737 2.374193 1.512224 18 H 3.737200 4.017904 3.096824 2.576223 2.254362 19 C 2.447670 5.147973 4.543086 2.916964 2.388818 20 C 3.343662 4.544597 5.148158 4.422750 1.502608 21 O 4.189152 5.170492 6.172987 5.570703 2.500673 22 O 2.732269 6.172360 5.168051 3.090977 3.599303 23 O 2.790392 5.459686 5.458793 4.074245 2.394949 16 17 18 19 20 16 H 0.000000 17 C 2.254379 0.000000 18 H 2.553430 1.104907 0.000000 19 C 3.273512 1.502506 2.212250 0.000000 20 C 2.212220 2.388649 3.273747 2.280330 0.000000 21 O 2.923536 3.599156 4.456859 3.405402 1.221338 22 O 4.456529 2.500528 2.923358 1.221338 3.405472 23 O 3.271601 2.394761 3.271784 1.405758 1.405796 21 22 23 21 O 0.000000 22 O 4.431522 0.000000 23 O 2.229224 2.229302 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469497 0.9036276 0.6846500 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1928012598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000162 0.000000 0.000141 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.104368870266 A.U. after 12 cycles NFock= 11 Conv=0.83D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.93D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.86D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=2.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=6.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.01D-07 Max=8.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.64D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001307263 0.000035304 -0.005162510 2 6 -0.001294282 -0.000056895 -0.005142405 3 6 -0.045494723 -0.014667995 -0.030779909 4 6 0.001753456 -0.002071585 -0.002294135 5 6 0.001790693 0.002086380 -0.002296375 6 6 -0.045420306 0.014670628 -0.030832976 7 1 -0.001012094 -0.000820933 -0.000860870 8 1 0.000505716 -0.000030063 0.001220082 9 1 0.001257571 0.000479268 -0.002346036 10 1 0.001252899 -0.000489161 -0.002344493 11 1 0.000502937 0.000031059 0.001214785 12 1 0.002097304 0.000822200 0.003258379 13 1 0.002100420 -0.000814670 0.003259868 14 1 -0.001005236 0.000820248 -0.000863294 15 6 0.038786064 0.011413159 0.038738842 16 1 -0.000825122 -0.002036354 0.000636210 17 6 0.038756100 -0.011422338 0.038797719 18 1 -0.000820586 0.002029977 0.000638856 19 6 0.005697885 -0.000146732 0.004467781 20 6 0.005733361 0.000154271 0.004469658 21 8 -0.002126960 -0.001846191 -0.002237411 22 8 -0.002142743 0.001849239 -0.002226989 23 8 0.001214909 0.000011185 -0.009314774 ------------------------------------------------------------------- Cartesian Forces: Max 0.045494723 RMS 0.013779065 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004394 at pt 28 Maximum DWI gradient std dev = 0.001494738 at pt 47 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.38775 # 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 1.029791 -0.759898 1.440441 2 6 0 1.031038 0.762716 1.438986 3 6 0 1.272921 1.310555 0.045217 4 6 0 2.389771 0.672185 -0.673284 5 6 0 2.388852 -0.675775 -0.671893 6 6 0 1.271015 -1.310986 0.047793 7 1 0 1.256555 2.420006 0.011258 8 1 0 0.035074 1.142822 1.796658 9 1 0 1.800507 1.149743 2.155657 10 1 0 1.798557 -1.146773 2.157951 11 1 0 0.033145 -1.137658 1.798691 12 1 0 3.077262 1.284619 -1.268059 13 1 0 3.075443 -1.290429 -1.265413 14 1 0 1.252882 -2.420483 0.016181 15 6 0 -0.093123 0.759685 -0.965020 16 1 0 0.038576 1.267887 -1.939195 17 6 0 -0.093495 -0.760157 -0.964427 18 1 0 0.038790 -1.269162 -1.938096 19 6 0 -1.348281 -1.140052 -0.225288 20 6 0 -1.347642 1.140380 -0.225621 21 8 0 -1.825064 2.215558 0.102360 22 8 0 -1.826146 -2.214979 0.102872 23 8 0 -2.007716 0.000395 0.263640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522615 0.000000 3 C 2.508493 1.516979 0.000000 4 C 2.892791 2.513173 1.473471 0.000000 5 C 2.513181 2.892875 2.388526 1.347961 0.000000 6 C 1.517022 2.508634 2.621543 2.388417 1.473432 7 H 3.493676 2.199062 1.110091 2.192636 3.366400 8 H 2.176396 1.124435 2.151266 3.444810 3.865400 9 H 2.179969 1.120486 2.181321 2.928857 3.416681 10 H 1.120488 2.179942 3.283047 3.416729 2.928874 11 H 1.124433 2.176373 3.256602 3.865214 3.444775 12 H 3.963352 3.433294 2.231819 1.096119 2.161589 13 H 3.433336 3.963429 3.425195 2.161624 1.096117 14 H 2.199052 3.493758 3.731205 3.366374 2.192688 15 C 3.058808 2.653863 1.786089 2.501506 2.882129 16 H 4.064032 3.557005 2.337374 2.735966 3.302676 17 C 2.654272 3.059430 2.678492 2.881489 2.500948 18 H 3.557519 4.064205 3.480165 3.300862 2.734624 19 C 2.928207 3.471525 3.598520 4.178270 3.792251 20 C 3.469727 2.927740 2.640011 3.793134 4.178393 21 O 4.335204 3.471978 3.227972 4.555048 5.168787 22 O 3.473144 4.337669 4.694351 5.168374 4.553638 23 O 3.345050 3.346131 3.539323 4.546100 4.545574 6 7 8 9 10 6 C 0.000000 7 H 3.731198 0.000000 8 H 3.256878 2.512144 0.000000 9 H 3.283084 2.551058 1.801577 0.000000 10 H 2.181291 4.198091 2.912499 2.296518 0.000000 11 H 2.151280 4.165167 2.280482 2.912592 1.801618 12 H 3.425078 2.498145 4.320591 3.656518 4.391389 13 H 2.231791 4.324994 4.953871 4.391312 3.656569 14 H 1.110095 4.840492 4.165369 4.198067 2.550936 15 C 2.678496 2.351896 2.791074 3.671049 4.118978 16 H 3.481036 2.571987 3.737948 4.459391 5.070968 17 C 1.786026 3.589991 3.355809 4.119452 3.671318 18 H 2.337495 4.346595 4.445905 5.070854 4.459749 19 C 2.639034 4.417594 3.348649 4.563652 3.947462 20 C 3.597404 2.911253 2.449800 3.947329 4.561913 21 O 4.693101 3.089737 2.735237 4.300785 5.353630 22 O 3.226863 5.567273 4.196175 5.356108 4.301498 23 O 3.537851 4.071079 2.797906 4.404916 4.403649 11 12 13 14 15 11 H 0.000000 12 H 4.953688 0.000000 13 H 4.320607 2.575051 0.000000 14 H 2.512118 4.324976 2.498246 0.000000 15 C 3.354691 3.227806 3.785897 3.589979 0.000000 16 H 4.445049 3.111963 4.027595 4.347655 1.106631 17 C 2.791660 3.785103 3.227065 2.351808 1.519842 18 H 3.739104 4.025302 3.110340 2.572695 2.253996 19 C 2.450476 5.152847 4.546845 2.909270 2.394081 20 C 3.345724 4.548324 5.153026 4.415986 1.505143 21 O 4.192200 5.174697 6.178812 5.565434 2.501696 22 O 2.737405 6.178192 5.172289 3.087096 3.604495 23 O 2.795829 5.463729 5.462851 4.068585 2.398289 16 17 18 19 20 16 H 0.000000 17 C 2.254014 0.000000 18 H 2.537048 1.106624 0.000000 19 C 3.264816 1.505037 2.207792 0.000000 20 C 2.207758 2.393901 3.265066 2.280433 0.000000 21 O 2.922188 3.604337 4.447548 3.405113 1.221274 22 O 4.447199 2.501542 2.922004 1.221275 3.405189 23 O 3.262872 2.398089 3.263066 1.405178 1.405219 21 22 23 21 O 0.000000 22 O 4.430538 0.000000 23 O 2.228525 2.228608 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2509458 0.9067137 0.6858090 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6131075431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000177 0.000000 0.000149 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.113405781505 A.U. after 12 cycles NFock= 11 Conv=0.73D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.53D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.96D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.82D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=5.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.66D-08 Max=8.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.58D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001543327 0.000058056 -0.006007945 2 6 -0.001531159 -0.000081701 -0.005987898 3 6 -0.045224668 -0.014839227 -0.031205602 4 6 0.001180773 -0.001674249 -0.001841817 5 6 0.001219433 0.001692292 -0.001842850 6 6 -0.045146531 0.014839397 -0.031258541 7 1 -0.001127458 -0.000858972 -0.000942030 8 1 0.000557667 0.000011154 0.001243402 9 1 0.001325688 0.000480176 -0.002542603 10 1 0.001321074 -0.000490539 -0.002540884 11 1 0.000554791 -0.000010343 0.001238093 12 1 0.002044261 0.000838779 0.003392033 13 1 0.002047701 -0.000830603 0.003393619 14 1 -0.001120231 0.000858248 -0.000944580 15 6 0.038588449 0.010754596 0.039409187 16 1 -0.000578804 -0.002046032 0.000860780 17 6 0.038558674 -0.010764580 0.039467774 18 1 -0.000574845 0.002039672 0.000863257 19 6 0.006373641 -0.000132518 0.005211358 20 6 0.006410328 0.000140777 0.005212824 21 8 -0.002230833 -0.001970825 -0.002569657 22 8 -0.002248141 0.001974615 -0.002559587 23 8 0.001143517 0.000011825 -0.010048334 ------------------------------------------------------------------- Cartesian Forces: Max 0.045224668 RMS 0.013843826 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= -0.0026613645 Current lowest Hessian eigenvalue = 0.0002907278 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005540 at pt 28 Maximum DWI gradient std dev = 0.001350578 at pt 71 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 = 2.65307 # 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 1.029227 -0.759872 1.438234 2 6 0 1.030477 0.762682 1.436786 3 6 0 1.257493 1.305463 0.034486 4 6 0 2.390081 0.671647 -0.673834 5 6 0 2.389176 -0.675230 -0.672444 6 6 0 1.255615 -1.305894 0.037044 7 1 0 1.251739 2.416511 0.007252 8 1 0 0.037424 1.142966 1.801785 9 1 0 1.806108 1.151712 2.144939 10 1 0 1.804139 -1.148785 2.147240 11 1 0 0.035484 -1.137798 1.803795 12 1 0 3.085646 1.288185 -1.254037 13 1 0 3.083841 -1.293961 -1.251384 14 1 0 1.248096 -2.416991 0.012164 15 6 0 -0.079971 0.763254 -0.951407 16 1 0 0.036664 1.259631 -1.935529 17 6 0 -0.080353 -0.763730 -0.950794 18 1 0 0.036893 -1.260932 -1.934420 19 6 0 -1.345985 -1.140098 -0.223371 20 6 0 -1.345333 1.140429 -0.223703 21 8 0 -1.825651 2.215036 0.101655 22 8 0 -1.826739 -2.214456 0.102170 23 8 0 -2.007433 0.000398 0.260959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522556 0.000000 3 C 2.507633 1.520721 0.000000 4 C 2.891713 2.512276 1.478579 0.000000 5 C 2.512287 2.891799 2.388221 1.346877 0.000000 6 C 1.520765 2.507783 2.611359 2.388102 1.478536 7 H 3.490936 2.197197 1.111397 2.191860 3.363719 8 H 2.176381 1.124274 2.153675 3.447582 3.867605 9 H 2.181085 1.120012 2.186008 2.918385 3.408126 10 H 1.120014 2.181056 3.284187 3.408190 2.918413 11 H 1.124272 2.176357 3.254733 3.867411 3.447549 12 H 3.958753 3.426427 2.236679 1.095703 2.162942 13 H 3.426476 3.958831 3.427246 2.162979 1.095701 14 H 2.197185 3.491021 3.722533 3.363690 2.191913 15 C 3.043127 2.633736 1.747795 2.487287 2.871192 16 H 4.055349 3.550653 2.318078 2.734259 3.297481 17 C 2.634130 3.043751 2.653708 2.870550 2.486741 18 H 3.551138 4.055521 3.457287 3.295668 2.732922 19 C 2.923548 3.467603 3.581251 4.176545 3.790672 20 C 3.465793 2.923079 2.620802 3.791530 4.176666 21 O 4.334380 3.471221 3.215216 4.555857 5.168910 22 O 3.472380 4.336846 4.680480 5.168495 4.554468 23 O 3.344442 3.345526 3.523382 4.545607 4.545094 6 7 8 9 10 6 C 0.000000 7 H 3.722526 0.000000 8 H 3.255029 2.513330 0.000000 9 H 3.284219 2.544945 1.801686 0.000000 10 H 2.185976 4.194762 2.914231 2.300499 0.000000 11 H 2.153691 4.164127 2.280765 2.914334 1.801726 12 H 3.427120 2.495432 4.318656 3.634402 4.376045 13 H 2.236649 4.325317 4.953898 4.375949 3.634468 14 H 1.111401 4.833506 4.164344 4.194728 2.544814 15 C 2.653714 2.329321 2.781731 3.646307 4.099681 16 H 3.458150 2.566939 3.739135 4.448910 5.058996 17 C 1.747734 3.578583 3.350530 4.100149 3.646559 18 H 2.318183 4.332381 4.442741 5.058867 4.449234 19 C 2.619852 4.410309 3.350740 4.560370 3.942481 20 C 3.580142 2.902845 2.452473 3.942357 4.558624 21 O 4.679244 3.085423 2.740589 4.300621 5.354913 22 O 3.214129 5.561644 4.199532 5.357384 4.301307 23 O 3.521934 4.064993 2.803756 4.406586 4.405311 11 12 13 14 15 11 H 0.000000 12 H 4.953708 0.000000 13 H 4.318679 2.582148 0.000000 14 H 2.513305 4.325296 2.495538 0.000000 15 C 3.349398 3.223084 3.785741 3.578574 0.000000 16 H 4.441871 3.124346 4.034126 4.333432 1.108373 17 C 2.782285 3.784952 3.222363 2.329236 1.526984 18 H 3.740243 4.031850 3.122743 2.567621 2.253286 19 C 2.453133 5.157343 4.550148 2.900895 2.399079 20 C 3.347794 4.551593 5.157516 4.408713 1.507632 21 O 4.195546 5.178590 6.184407 5.559821 2.502800 22 O 2.742735 6.183794 5.176216 3.082812 3.609428 23 O 2.801668 5.467454 5.466591 4.062529 2.401434 16 17 18 19 20 16 H 0.000000 17 C 2.253305 0.000000 18 H 2.520563 1.108366 0.000000 19 C 3.256057 1.507522 2.203325 0.000000 20 C 2.203287 2.398887 3.256322 2.280528 0.000000 21 O 2.920811 3.609261 4.438133 3.404798 1.221206 22 O 4.437766 2.502639 2.920621 1.221206 3.404878 23 O 3.254007 2.401223 3.254214 1.404571 1.404615 21 22 23 21 O 0.000000 22 O 4.429492 0.000000 23 O 2.227789 2.227878 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2551104 0.9098882 0.6869819 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0547618070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000192 0.000000 0.000157 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122381689731 A.U. after 12 cycles NFock= 11 Conv=0.63D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.76D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.86D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.83D-05 Max=5.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.34D-08 Max=8.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.52D-08 Max=9.58D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001712775 0.000076120 -0.006741000 2 6 -0.001701472 -0.000101711 -0.006721263 3 6 -0.043692729 -0.014470244 -0.030674912 4 6 0.000652740 -0.001332035 -0.001378830 5 6 0.000692539 0.001353326 -0.001378757 6 6 -0.043611876 0.014467766 -0.030725656 7 1 -0.001211976 -0.000862853 -0.001005057 8 1 0.000605693 0.000053627 0.001243639 9 1 0.001373585 0.000467498 -0.002695766 10 1 0.001369056 -0.000478200 -0.002693856 11 1 0.000602715 -0.000053034 0.001238346 12 1 0.001962795 0.000842444 0.003485072 13 1 0.001966553 -0.000833664 0.003486742 14 1 -0.001204413 0.000862064 -0.001007643 15 6 0.037177116 0.009852970 0.039041132 16 1 -0.000368575 -0.002028058 0.001031395 17 6 0.037148028 -0.009863713 0.039097608 18 1 -0.000365191 0.002021763 0.001033676 19 6 0.006926219 -0.000124264 0.005884901 20 6 0.006963744 0.000133193 0.005885884 21 8 -0.002305720 -0.002058290 -0.002873689 22 8 -0.002324631 0.002062820 -0.002863988 23 8 0.001058575 0.000012474 -0.010667978 ------------------------------------------------------------------- Cartesian Forces: Max 0.043692729 RMS 0.013523062 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006939 at pt 19 Maximum DWI gradient std dev = 0.001363085 at pt 36 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 = 2.91839 # 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 1.028596 -0.759841 1.435707 2 6 0 1.029850 0.762641 1.434266 3 6 0 1.242289 1.300420 0.023730 4 6 0 2.390223 0.671205 -0.674235 5 6 0 2.389332 -0.674780 -0.672844 6 6 0 1.240440 -1.300853 0.026270 7 1 0 1.246462 2.412953 0.002874 8 1 0 0.040053 1.143298 1.807054 9 1 0 1.812087 1.153668 2.133288 10 1 0 1.810099 -1.150788 2.135597 11 1 0 0.038100 -1.138128 1.809042 12 1 0 3.093953 1.291875 -1.239197 13 1 0 3.092165 -1.297613 -1.236536 14 1 0 1.242851 -2.413437 0.007775 15 6 0 -0.067073 0.766584 -0.937628 16 1 0 0.035482 1.251201 -1.931113 17 6 0 -0.067464 -0.767063 -0.936996 18 1 0 0.035724 -1.252528 -1.929993 19 6 0 -1.343434 -1.140145 -0.221155 20 6 0 -1.342768 1.140480 -0.221487 21 8 0 -1.826278 2.214477 0.100847 22 8 0 -1.827371 -2.213895 0.101364 23 8 0 -2.007167 0.000402 0.258028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522483 0.000000 3 C 2.506794 1.524450 0.000000 4 C 2.890290 2.510926 1.483515 0.000000 5 C 2.510940 2.890377 2.387957 1.345986 0.000000 6 C 1.524495 2.506951 2.601274 2.387827 1.483468 7 H 3.488136 2.195298 1.112736 2.190970 3.361077 8 H 2.176477 1.124086 2.156456 3.450067 3.869678 9 H 2.182199 1.119566 2.190077 2.906750 3.398648 10 H 1.119568 2.182169 3.284937 3.398729 2.906791 11 H 1.124083 2.176453 3.253295 3.869474 3.450034 12 H 3.953523 3.418773 2.241365 1.095285 2.164481 13 H 3.418830 3.953602 3.429298 2.164521 1.095283 14 H 2.195284 3.488225 3.713891 3.361044 2.191024 15 C 3.027075 2.613262 1.709859 2.473211 2.860343 16 H 4.045496 3.543054 2.297872 2.731473 3.291391 17 C 2.613641 3.027702 2.629246 2.859700 2.472679 18 H 3.543511 4.045668 3.433712 3.289581 2.730144 19 C 2.918278 3.463162 3.564027 4.174502 3.788684 20 C 3.461340 2.917807 2.601583 3.789515 4.174621 21 O 4.333443 3.470346 3.202742 4.556459 5.168924 22 O 3.471497 4.335909 4.666825 5.168506 4.555091 23 O 3.343763 3.344849 3.507692 4.544901 4.544402 6 7 8 9 10 6 C 0.000000 7 H 3.713884 0.000000 8 H 3.253612 2.514460 0.000000 9 H 3.284962 2.538581 1.801843 0.000000 10 H 2.190044 4.191234 2.916133 2.304458 0.000000 11 H 2.156473 4.163239 2.281428 2.916247 1.801881 12 H 3.429162 2.492545 4.316019 3.610531 4.359371 13 H 2.241333 4.325627 4.953471 4.359253 3.610614 14 H 1.112740 4.826393 4.163471 4.191189 2.538440 15 C 2.629255 2.306609 2.772485 3.620994 4.079804 16 H 3.434567 2.560555 3.739727 4.436800 5.045488 17 C 1.709803 3.566828 3.345273 4.080265 3.621232 18 H 2.297965 4.317130 4.439091 5.045344 4.437092 19 C 2.600663 4.402528 3.352877 4.556565 3.936897 20 C 3.562928 2.893724 2.455032 3.936781 4.554813 21 O 4.665605 3.080701 2.746227 4.300445 5.356160 22 O 3.201679 5.555706 4.203260 5.358624 4.301103 23 O 3.506269 4.058522 2.810125 4.408324 4.407042 11 12 13 14 15 11 H 0.000000 12 H 4.953273 0.000000 13 H 4.316051 2.589489 0.000000 14 H 2.514438 4.325604 2.492656 0.000000 15 C 3.344127 3.218534 3.785635 3.566822 0.000000 16 H 4.438205 3.136025 4.040074 4.318171 1.110127 17 C 2.773006 3.784853 3.217835 2.306527 1.533647 18 H 3.740786 4.037816 3.134445 2.561213 2.252147 19 C 2.455675 5.161544 4.553057 2.891807 2.403757 20 C 3.349911 4.554465 5.161710 4.400944 1.509985 21 O 4.199262 5.182238 6.189867 5.553900 2.503923 22 O 2.748349 6.189261 5.179902 3.078122 3.614057 23 O 2.808026 5.470924 5.470077 4.056089 2.404287 16 17 18 19 20 16 H 0.000000 17 C 2.252167 0.000000 18 H 2.503730 1.110120 0.000000 19 C 3.247137 1.509873 2.198825 0.000000 20 C 2.198784 2.403554 3.247417 2.280625 0.000000 21 O 2.919403 3.613880 4.428486 3.404455 1.221128 22 O 4.428101 2.503754 2.919206 1.221128 3.404542 23 O 3.244881 2.404065 3.245100 1.403925 1.403972 21 22 23 21 O 0.000000 22 O 4.428373 0.000000 23 O 2.227007 2.227102 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2594529 0.9131504 0.6881619 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5179563520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000209 0.000000 0.000165 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.131022773100 A.U. after 12 cycles NFock= 11 Conv=0.53D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.84D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.73D-05 Max=5.44D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.11D-08 Max=8.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.47D-08 Max=7.89D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001787152 0.000085557 -0.007314653 2 6 -0.001776778 -0.000112934 -0.007295555 3 6 -0.040587069 -0.013429739 -0.028975598 4 6 0.000191086 -0.001029068 -0.000897515 5 6 0.000231617 0.001053587 -0.000896402 6 6 -0.040505048 0.013424478 -0.029021733 7 1 -0.001257324 -0.000822851 -0.001044650 8 1 0.000648534 0.000096157 0.001217310 9 1 0.001397362 0.000437133 -0.002790144 10 1 0.001392956 -0.000448002 -0.002788029 11 1 0.000645452 -0.000095821 0.001212072 12 1 0.001852973 0.000828031 0.003526791 13 1 0.001857044 -0.000818712 0.003528525 14 1 -0.001249475 0.000821976 -0.001047160 15 6 0.034266177 0.008613823 0.037361557 16 1 -0.000203590 -0.001974356 0.001135131 17 6 0.034238766 -0.008625397 0.037413787 18 1 -0.000200762 0.001968177 0.001137181 19 6 0.007301475 -0.000127529 0.006466938 20 6 0.007339347 0.000137055 0.006467386 21 8 -0.002355271 -0.002094629 -0.003134501 22 8 -0.002375872 0.002099947 -0.003125190 23 8 0.000935554 0.000013118 -0.011135547 ------------------------------------------------------------------- Cartesian Forces: Max 0.040587069 RMS 0.012721833 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008428 at pt 19 Maximum DWI gradient std dev = 0.001560411 at pt 17 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 = 3.18371 # 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 1.027909 -0.759805 1.432786 2 6 0 1.029167 0.762594 1.431352 3 6 0 1.227373 1.295508 0.012991 4 6 0 2.390212 0.670841 -0.674474 5 6 0 2.389336 -0.674405 -0.673082 6 6 0 1.225556 -1.295943 0.015515 7 1 0 1.240652 2.409405 -0.001981 8 1 0 0.043073 1.143856 1.812569 9 1 0 1.818616 1.155597 2.120429 10 1 0 1.816608 -1.152767 2.122749 11 1 0 0.041106 -1.138685 1.814533 12 1 0 3.102397 1.295764 -1.223103 13 1 0 3.100628 -1.301458 -1.220434 14 1 0 1.237078 -2.409893 0.002910 15 6 0 -0.054555 0.769635 -0.923653 16 1 0 0.034839 1.242425 -1.926023 17 6 0 -0.054957 -0.770120 -0.923002 18 1 0 0.035093 -1.243780 -1.924894 19 6 0 -1.340571 -1.140201 -0.218552 20 6 0 -1.339891 1.140539 -0.218884 21 8 0 -1.826969 2.213872 0.099905 22 8 0 -1.828068 -2.213289 0.100425 23 8 0 -2.006926 0.000405 0.254748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522400 0.000000 3 C 2.505975 1.528080 0.000000 4 C 2.888453 2.509057 1.488291 0.000000 5 C 2.509075 2.888542 2.387763 1.345247 0.000000 6 C 1.528125 2.506140 2.591452 2.387623 1.488240 7 H 3.485356 2.193434 1.114077 2.190055 3.358532 8 H 2.176709 1.123863 2.159640 3.452272 3.871625 9 H 2.183309 1.119156 2.193271 2.893647 3.387969 10 H 1.119158 2.183278 3.285167 3.388070 2.893703 11 H 1.123860 2.176684 3.252395 3.871413 3.452241 12 H 3.947481 3.410085 2.245805 1.094865 2.166228 13 H 3.410151 3.947560 3.431422 2.166270 1.094863 14 H 2.193419 3.485449 3.705427 3.358495 2.190110 15 C 3.010602 2.592403 1.672479 2.459418 2.849675 16 H 4.034440 3.534246 2.277001 2.727795 3.284472 17 C 2.592768 3.011233 2.605239 2.849032 2.458901 18 H 3.534675 4.034614 3.409533 3.282668 2.726478 19 C 2.912270 3.458102 3.546918 4.172107 3.786261 20 C 3.456269 2.911797 2.582369 3.787063 4.172224 21 O 4.332396 3.469362 3.190604 4.556887 5.168838 22 O 3.470505 4.334863 4.653495 5.168419 4.555543 23 O 3.343039 3.344127 3.492338 4.543980 4.543496 6 7 8 9 10 6 C 0.000000 7 H 3.705420 0.000000 8 H 3.252735 2.515631 0.000000 9 H 3.285184 2.531936 1.802074 0.000000 10 H 2.193234 4.187514 2.918238 2.308367 0.000000 11 H 2.159657 4.162640 2.282542 2.918364 1.802111 12 H 3.431275 2.489464 4.312521 3.584263 4.340885 13 H 2.245773 4.326043 4.952505 4.340742 3.584367 14 H 1.114081 4.819302 4.162889 4.187457 2.531786 15 C 2.605251 2.283831 2.763419 3.595021 4.059242 16 H 3.410379 2.552991 3.739900 4.423028 5.030328 17 C 1.672429 3.554752 3.340099 4.059697 3.595243 18 H 2.277083 4.300782 4.435030 5.030170 4.423289 19 C 2.581482 4.394236 3.355121 4.552141 3.930602 20 C 3.545829 2.883794 2.457520 3.930494 4.550383 21 O 4.652293 3.075534 2.752309 4.300320 5.357407 22 O 3.189569 5.549488 4.207496 5.359862 4.300949 23 O 3.490944 4.051660 2.817229 4.410216 4.408928 11 12 13 14 15 11 H 0.000000 12 H 4.952300 0.000000 13 H 4.312562 2.597224 0.000000 14 H 2.515611 4.326016 2.489582 0.000000 15 C 3.338937 3.214472 3.785854 3.554748 0.000000 16 H 4.434127 3.147515 4.045770 4.301812 1.111875 17 C 2.763904 3.785079 3.213799 2.283752 1.539755 18 H 3.740908 4.043531 3.145965 2.553628 2.250413 19 C 2.458143 5.165560 4.555658 2.881916 2.408003 20 C 3.352133 4.557024 5.165720 4.392668 1.512070 21 O 4.203485 5.185742 6.195325 5.547702 2.504984 22 O 2.754405 6.194728 5.183449 3.072992 3.618275 23 O 2.815117 5.474228 5.473401 4.049262 2.406677 16 17 18 19 20 16 H 0.000000 17 C 2.250433 0.000000 18 H 2.486205 1.111868 0.000000 19 C 3.237918 1.511957 2.194261 0.000000 20 C 2.194217 2.407790 3.238213 2.280739 0.000000 21 O 2.917949 3.618090 4.418421 3.404086 1.221031 22 O 4.418017 2.504808 2.917744 1.221031 3.404179 23 O 3.235302 2.406447 3.235534 1.403219 1.403270 21 22 23 21 O 0.000000 22 O 4.427161 0.000000 23 O 2.226162 2.226263 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2640010 0.9165047 0.6893390 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0040162064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000231 0.000000 0.000175 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.138996374190 A.U. after 12 cycles NFock= 11 Conv=0.45D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=5.60D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.92D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.43D-08 Max=7.75D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001724619 0.000079583 -0.007665334 2 6 -0.001715252 -0.000108524 -0.007647325 3 6 -0.035614663 -0.011593759 -0.025913618 4 6 -0.000172917 -0.000752032 -0.000385801 5 6 -0.000132229 0.000779734 -0.000383686 6 6 -0.035533812 0.011585725 -0.025952575 7 1 -0.001251311 -0.000728258 -0.001053232 8 1 0.000684055 0.000137235 0.001158104 9 1 0.001389817 0.000382643 -0.002802276 10 1 0.001385587 -0.000393445 -0.002799945 11 1 0.000680875 -0.000137202 0.001152973 12 1 0.001712261 0.000786364 0.003498812 13 1 0.001716636 -0.000776606 0.003500579 14 1 -0.001243258 0.000727281 -0.001055531 15 6 0.029601487 0.006959051 0.034089027 16 1 -0.000093844 -0.001871538 0.001157212 17 6 0.029577401 -0.006971763 0.034134740 18 1 -0.000091538 0.001865544 0.001158991 19 6 0.007422811 -0.000148434 0.006923691 20 6 0.007460310 0.000158427 0.006923578 21 8 -0.002383723 -0.002057029 -0.003329633 22 8 -0.002406140 0.002063259 -0.003320729 23 8 0.000732068 0.000013743 -0.011388023 ------------------------------------------------------------------- Cartesian Forces: Max 0.035614663 RMS 0.011353936 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009800 at pt 19 Maximum DWI gradient std dev = 0.001994245 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.44902 # 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 1.027189 -0.759771 1.429334 2 6 0 1.028451 0.762547 1.427908 3 6 0 1.212884 1.290867 0.002329 4 6 0 2.390063 0.670540 -0.674505 5 6 0 2.389206 -0.674092 -0.673113 6 6 0 1.211102 -1.291306 0.004837 7 1 0 1.234182 2.405995 -0.007500 8 1 0 0.046689 1.144713 1.818491 9 1 0 1.826003 1.157450 2.105902 10 1 0 1.823972 -1.154675 2.108234 11 1 0 0.044705 -1.139543 1.820428 12 1 0 3.111319 1.299950 -1.205030 13 1 0 3.109574 -1.305593 -1.202352 14 1 0 1.230651 -2.406489 -0.002620 15 6 0 -0.042650 0.772314 -0.909440 16 1 0 0.034507 1.233057 -1.920307 17 6 0 -0.043062 -0.772804 -0.908771 18 1 0 0.034772 -1.234443 -1.919168 19 6 0 -1.337302 -1.140279 -0.215393 20 6 0 -1.336606 1.140621 -0.215725 21 8 0 -1.827771 2.213208 0.098773 22 8 0 -1.828877 -2.212622 0.099296 23 8 0 -2.006742 0.000410 0.250943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522320 0.000000 3 C 2.505183 1.531474 0.000000 4 C 2.886062 2.506510 1.492869 0.000000 5 C 2.506534 2.886152 2.387680 1.344633 0.000000 6 C 1.531517 2.505355 2.582174 2.387529 1.492815 7 H 3.482731 2.191721 1.115375 2.189237 3.356197 8 H 2.177127 1.123593 2.163289 3.454167 3.873438 9 H 2.184396 1.118800 2.195161 2.878525 3.375598 10 H 1.118802 2.184363 3.284652 3.375724 2.878600 11 H 1.123590 2.177102 3.252233 3.873215 3.454139 12 H 3.940295 3.399927 2.249856 1.094451 2.168231 13 H 3.400003 3.940373 3.433699 2.168276 1.094449 14 H 2.191705 3.482827 3.697402 3.356155 2.189294 15 C 2.993611 2.571099 1.636028 2.446149 2.839342 16 H 4.022048 3.524180 2.255757 2.723433 3.276784 17 C 2.571447 2.994246 2.581906 2.838700 2.445650 18 H 3.524581 4.022224 3.384861 3.274987 2.722132 19 C 2.905294 3.452241 3.530060 4.169305 3.783345 20 C 3.450397 2.904817 2.563205 3.784114 4.169419 21 O 4.331258 3.468287 3.178930 4.557182 5.168675 22 O 3.469422 4.333724 4.640706 5.168254 4.555866 23 O 3.342337 3.343426 3.477511 4.542843 4.542377 6 7 8 9 10 6 C 0.000000 7 H 3.697394 0.000000 8 H 3.252597 2.516985 0.000000 9 H 3.284658 2.524992 1.802422 0.000000 10 H 2.195121 4.183606 2.920595 2.312127 0.000000 11 H 2.163305 4.162573 2.284257 2.920735 1.802457 12 H 3.433542 2.486173 4.307869 3.554520 4.319742 13 H 2.249823 4.326737 4.950834 4.319569 3.554649 14 H 1.115379 4.812488 4.162841 4.183535 2.524831 15 C 2.581923 2.261130 2.754682 3.568260 4.037812 16 H 3.385700 2.544373 3.739861 4.407440 5.013242 17 C 1.635986 3.542373 3.335099 4.038259 3.568467 18 H 2.255832 4.283205 4.430646 5.013067 4.407671 19 C 2.562358 4.385408 3.357574 4.546918 3.923405 20 C 3.528985 2.872887 2.459992 3.923306 4.545154 21 O 4.639525 3.069855 2.759114 4.300378 5.358713 22 O 3.177927 5.543046 4.212492 5.361157 4.300976 23 O 3.476150 4.044406 2.825459 4.412431 4.411137 11 12 13 14 15 11 H 0.000000 12 H 4.950621 0.000000 13 H 4.307922 2.605545 0.000000 14 H 2.516968 4.326707 2.486298 0.000000 15 C 3.333918 3.211432 3.786820 3.542373 0.000000 16 H 4.429722 3.159567 4.051695 4.284224 1.113593 17 C 2.755127 3.786053 3.210789 2.261057 1.545119 18 H 3.740814 4.049479 3.158052 2.544989 2.247803 19 C 2.460592 5.169558 4.558083 2.871053 2.411604 20 C 3.354563 4.559402 5.169711 4.383858 1.513675 21 O 4.208468 5.189272 6.200988 5.541284 2.505858 22 O 2.761179 6.200401 5.187031 3.067358 3.621878 23 O 2.823334 5.477519 5.476714 4.042050 2.408315 16 17 18 19 20 16 H 0.000000 17 C 2.247822 0.000000 18 H 2.467500 1.113585 0.000000 19 C 3.228206 1.513561 2.189590 0.000000 20 C 2.189542 2.411383 3.228518 2.280900 0.000000 21 O 2.916412 3.621685 4.407659 3.403694 1.220899 22 O 4.407233 2.505676 2.916200 1.220900 3.403794 23 O 3.224972 2.408077 3.225217 1.402423 1.402477 21 22 23 21 O 0.000000 22 O 4.425831 0.000000 23 O 2.225233 2.225342 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2688074 0.9199577 0.6904932 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5150515776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000263 0.000000 0.000188 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.145925124397 A.U. after 12 cycles NFock= 11 Conv=0.42D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.61D-05 Max=5.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=8.74D-08 Max=8.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.40D-08 Max=7.92D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=1.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001460798 0.000047382 -0.007698683 2 6 -0.001452527 -0.000077558 -0.007682374 3 6 -0.028593390 -0.008885936 -0.021379644 4 6 -0.000389627 -0.000489150 0.000172630 5 6 -0.000349638 0.000519960 0.000175751 6 6 -0.028517049 0.008875410 -0.021409031 7 1 -0.001175517 -0.000569765 -0.001019366 8 1 0.000708436 0.000174117 0.001055362 9 1 0.001337924 0.000294827 -0.002695578 10 1 0.001333955 -0.000305237 -0.002693037 11 1 0.000705174 -0.000174447 0.001050416 12 1 0.001534224 0.000701784 0.003370381 13 1 0.001538887 -0.000691753 0.003372125 14 1 -0.001167375 0.000568689 -0.001021306 15 6 0.023062547 0.004870732 0.028981877 16 1 -0.000051975 -0.001699283 0.001081792 17 6 0.023044138 -0.004885257 0.029018972 18 1 -0.000050140 0.001693570 0.001083264 19 6 0.007173900 -0.000193085 0.007194928 20 6 0.007209905 0.000203337 0.007194186 21 8 -0.002396718 -0.001907180 -0.003421668 22 8 -0.002421127 0.001914553 -0.003413214 23 8 0.000376789 0.000014289 -0.011317782 ------------------------------------------------------------------- Cartesian Forces: Max 0.029018972 RMS 0.009372338 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010733 at pt 19 Maximum DWI gradient std dev = 0.002865278 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 3.71427 # 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 1.026513 -0.759756 1.425086 2 6 0 1.027779 0.762515 1.423668 3 6 0 1.199149 1.286782 -0.008151 4 6 0 2.389806 0.670303 -0.674203 5 6 0 2.388971 -0.673836 -0.672808 6 6 0 1.197408 -1.287228 -0.005657 7 1 0 1.226864 2.402987 -0.014025 8 1 0 0.051308 1.146026 1.825077 9 1 0 1.834803 1.159064 2.088945 10 1 0 1.832746 -1.156356 2.091294 11 1 0 0.049303 -1.140859 1.826981 12 1 0 3.121331 1.304536 -1.183704 13 1 0 3.119618 -1.310113 -1.181014 14 1 0 1.223387 -2.403489 -0.009157 15 6 0 -0.031822 0.774423 -0.894968 16 1 0 0.034091 1.222751 -1.914002 17 6 0 -0.032242 -0.774922 -0.894280 18 1 0 0.034367 -1.224174 -1.912854 19 6 0 -1.333474 -1.140409 -0.211340 20 6 0 -1.332758 1.140757 -0.211673 21 8 0 -1.828787 2.212474 0.097343 22 8 0 -1.829904 -2.211885 0.097869 23 8 0 -2.006721 0.000416 0.246284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522272 0.000000 3 C 2.504454 1.534383 0.000000 4 C 2.882820 2.502935 1.497109 0.000000 5 C 2.502965 2.882908 2.387775 1.344140 0.000000 6 C 1.534424 2.504633 2.574012 2.387613 1.497051 7 H 3.480536 2.190376 1.116565 2.188713 3.354300 8 H 2.177848 1.123257 2.167504 3.455616 3.875047 9 H 2.185386 1.118540 2.195035 2.860402 3.360640 10 H 1.118542 2.185351 3.282993 3.360799 2.860502 11 H 1.123254 2.177822 3.253198 3.874814 3.455590 12 H 3.931330 3.387498 2.253226 1.094063 2.170558 13 H 3.387586 3.931405 3.436229 2.170606 1.094060 14 H 2.190359 3.480636 3.690351 3.354253 2.188771 15 C 2.975975 2.549308 1.601326 2.433898 2.829673 16 H 4.008085 3.512731 2.234665 2.718767 3.268496 17 C 2.549637 2.976616 2.559721 2.829033 2.433421 18 H 3.513101 4.008264 3.359986 3.266710 2.717489 19 C 2.896951 3.445270 3.513790 4.166021 3.779846 20 C 3.443413 2.896471 2.544268 3.780575 4.166132 21 O 4.330103 3.467202 3.168032 4.557422 5.168501 22 O 3.468329 4.332569 4.628939 5.168080 4.556143 23 O 3.341847 3.342935 3.463679 4.541530 4.541085 6 7 8 9 10 6 C 0.000000 7 H 3.690342 0.000000 8 H 3.253591 2.518765 0.000000 9 H 3.282982 2.517820 1.802956 0.000000 10 H 2.194991 4.179520 2.923244 2.315422 0.000000 11 H 2.167517 4.163508 2.286887 2.923402 1.802990 12 H 3.436062 2.482691 4.301504 3.519453 4.294422 13 H 2.253194 4.327990 4.948103 4.294207 3.519614 14 H 1.116569 4.806480 4.163801 4.179431 2.517648 15 C 2.559743 2.238878 2.746569 3.540617 4.015256 16 H 3.360816 2.534873 3.739906 4.389784 4.993767 17 C 1.601296 3.529774 3.330454 4.015693 3.540809 18 H 2.234735 4.264258 4.426088 4.993574 4.389985 19 C 2.543467 4.376062 3.360416 4.540580 3.915013 20 C 3.512733 2.860761 2.462522 3.914923 4.538811 21 O 4.627783 3.063609 2.767153 4.300935 5.360195 22 O 3.167069 5.536551 4.218741 5.362626 4.301499 23 O 3.462361 4.036852 2.835576 4.415333 4.414033 11 12 13 14 15 11 H 0.000000 12 H 4.947883 0.000000 13 H 4.301572 2.614651 0.000000 14 H 2.518752 4.327956 2.482824 0.000000 15 C 3.329248 3.210416 3.789286 3.529778 0.000000 16 H 4.425138 3.173496 4.058713 4.265264 1.115246 17 C 2.746966 3.788527 3.209808 2.238812 1.549345 18 H 3.740793 4.056524 3.172026 2.535472 2.243850 19 C 2.463093 5.173832 4.560603 2.858984 2.414171 20 C 3.357376 4.561862 5.173977 4.374537 1.514440 21 O 4.214702 5.193179 6.207216 5.534820 2.506343 22 O 2.769178 6.206640 5.191002 3.061169 3.624480 23 O 2.833433 5.481105 5.480330 4.034552 2.408685 16 17 18 19 20 16 H 0.000000 17 C 2.243865 0.000000 18 H 2.446925 1.115238 0.000000 19 C 3.217735 1.514329 2.184755 0.000000 20 C 2.184703 2.413943 3.218065 2.281166 0.000000 21 O 2.914683 3.624283 4.395769 3.403299 1.220702 22 O 4.395319 2.506155 2.914461 1.220703 3.403407 23 O 3.213387 2.408444 3.213648 1.401486 1.401544 21 22 23 21 O 0.000000 22 O 4.424360 0.000000 23 O 2.224196 2.224313 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2739545 0.9234995 0.6915721 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0514869076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000314 -0.000001 0.000209 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.151429030906 A.U. after 12 cycles NFock= 11 Conv=0.42D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=5.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.56D-08 Max=8.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.37D-08 Max=8.09D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000894173 -0.000026042 -0.007261441 2 6 -0.000887095 -0.000004842 -0.007247683 3 6 -0.019658349 -0.005374199 -0.015494924 4 6 -0.000373295 -0.000229981 0.000795487 5 6 -0.000335334 0.000263726 0.000799632 6 6 -0.019590860 0.005361879 -0.015513135 7 1 -0.001002266 -0.000346568 -0.000925262 8 1 0.000714327 0.000200490 0.000891168 9 1 0.001217753 0.000162690 -0.002411973 10 1 0.001214189 -0.000172228 -0.002409262 11 1 0.000711024 -0.000201267 0.000886538 12 1 0.001304433 0.000547503 0.003088696 13 1 0.001309332 -0.000537473 0.003090334 14 1 -0.000994218 0.000345423 -0.000926704 15 6 0.014889616 0.002485669 0.021951118 16 1 -0.000093257 -0.001427065 0.000896047 17 6 0.014879620 -0.002503130 0.021978203 18 1 -0.000091824 0.001421772 0.000897190 19 6 0.006365718 -0.000264879 0.007160774 20 6 0.006398380 0.000274961 0.007159258 21 8 -0.002402456 -0.001579547 -0.003341477 22 8 -0.002429132 0.001588496 -0.003333521 23 8 -0.000252131 0.000014612 -0.010729063 ------------------------------------------------------------------- Cartesian Forces: Max 0.021978203 RMS 0.006837543 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010610 at pt 19 Maximum DWI gradient std dev = 0.004669452 at pt 73 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 = 0.26508 NET REACTION COORDINATE UP TO THIS POINT = 3.97935 # 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 1.026183 -0.759811 1.419542 2 6 0 1.027454 0.762544 1.418134 3 6 0 1.187032 1.283928 -0.018193 4 6 0 2.389574 0.670149 -0.673195 5 6 0 2.388769 -0.673653 -0.671797 6 6 0 1.185342 -1.284384 -0.015709 7 1 0 1.218587 2.401013 -0.022164 8 1 0 0.057804 1.148122 1.832653 9 1 0 1.846061 1.159919 2.068468 10 1 0 1.843970 -1.157296 2.070843 11 1 0 0.055769 -1.142963 1.834515 12 1 0 3.133655 1.309468 -1.156858 13 1 0 3.131990 -1.314953 -1.154151 14 1 0 1.215188 -2.401526 -0.017306 15 6 0 -0.023127 0.775577 -0.880424 16 1 0 0.032603 1.211150 -1.907244 17 6 0 -0.023551 -0.776093 -0.879718 18 1 0 0.032891 -1.212621 -1.906084 19 6 0 -1.328914 -1.140659 -0.205694 20 6 0 -1.328174 1.141015 -0.206029 21 8 0 -1.830277 2.211706 0.095405 22 8 0 -1.831412 -2.211110 0.095936 23 8 0 -2.007235 0.000425 0.240140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522356 0.000000 3 C 2.503962 1.536341 0.000000 4 C 2.878050 2.497512 1.500620 0.000000 5 C 2.497551 2.878133 2.388198 1.343803 0.000000 6 C 1.536377 2.504147 2.568314 2.388025 1.500560 7 H 3.479417 2.189879 1.117538 2.188822 3.353344 8 H 2.179134 1.122817 2.172379 3.456137 3.876148 9 H 2.186016 1.118462 2.191769 2.837604 3.341492 10 H 1.118465 2.185981 3.279515 3.341704 2.837743 11 H 1.122814 2.179106 3.256084 3.875904 3.456116 12 H 3.919336 3.371319 2.255338 1.093762 2.173226 13 H 3.371425 3.919402 3.439105 2.173276 1.093759 14 H 2.189860 3.479522 3.685562 3.353291 2.188880 15 C 2.957754 2.527303 1.570461 2.423878 2.821530 16 H 3.992417 3.499874 2.215066 2.714936 3.260419 17 C 2.527609 2.958402 2.539965 2.820893 2.423430 18 H 3.500208 3.992601 3.336005 3.258649 2.713690 19 C 2.886680 3.436782 3.499109 4.162299 3.775779 20 C 3.434911 2.886197 2.526256 3.776455 4.162406 21 O 4.329274 3.466455 3.158770 4.557882 5.168582 22 O 3.467571 4.331737 4.619450 5.168166 4.556656 23 O 3.342240 3.343326 3.452167 4.540335 4.539918 6 7 8 9 10 6 C 0.000000 7 H 3.685553 0.000000 8 H 3.256512 2.521408 0.000000 9 H 3.279476 2.510931 1.803777 0.000000 10 H 2.191721 4.175326 2.926102 2.317218 0.000000 11 H 2.172387 4.166434 2.291087 2.926286 1.803807 12 H 3.438927 2.479211 4.292327 3.476059 4.262191 13 H 2.255310 4.330232 4.943516 4.261910 3.476268 14 H 1.117541 4.802543 4.166760 4.175206 2.510745 15 C 2.539994 2.218221 2.739731 3.512484 3.991494 16 H 3.336825 2.525047 3.740514 4.370073 4.971496 17 C 1.570444 3.517429 3.326587 3.991916 3.512657 18 H 2.215132 4.244218 4.421751 4.971277 4.370242 19 C 2.525516 4.366564 3.363980 4.532652 3.905137 20 C 3.498077 2.847349 2.465200 3.905056 4.530881 21 O 4.618327 3.056997 2.777426 4.302870 5.362147 22 O 3.157861 5.530653 4.227264 5.364562 4.303396 23 O 3.450904 4.029585 2.849156 4.419853 4.418549 11 12 13 14 15 11 H 0.000000 12 H 4.943290 0.000000 13 H 4.292417 2.624423 0.000000 14 H 2.521403 4.330193 2.479352 0.000000 15 C 3.325344 3.213523 3.794733 3.517439 0.000000 16 H 4.420763 3.192064 4.068728 4.245209 1.116776 17 C 2.740063 3.793985 3.212961 2.218166 1.551670 18 H 3.741317 4.066573 3.190656 2.525629 2.237867 19 C 2.465726 5.179031 4.563947 2.845651 2.415016 20 C 3.360904 4.565126 5.179167 4.365077 1.513771 21 O 4.223207 5.198348 6.214725 5.528966 2.506093 22 O 2.779396 6.214166 5.196265 3.054644 3.625393 23 O 2.846990 5.485795 5.485061 4.027363 2.406908 16 17 18 19 20 16 H 0.000000 17 C 2.237878 0.000000 18 H 2.423772 1.116767 0.000000 19 C 3.206245 1.513668 2.179683 0.000000 20 C 2.179625 2.414788 3.206601 2.281674 0.000000 21 O 2.912393 3.625199 4.382165 3.402995 1.220389 22 O 4.381683 2.505901 2.912162 1.220390 3.403113 23 O 3.199695 2.406671 3.199980 1.400343 1.400405 21 22 23 21 O 0.000000 22 O 4.422817 0.000000 23 O 2.223067 2.223195 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2795089 0.9269948 0.6924032 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5974734013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000406 -0.000001 0.000245 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.155234681074 A.U. after 12 cycles NFock= 11 Conv=0.41D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=5.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.28D-08 Max=8.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=8.25D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-09 Max=1.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115474 -0.000149598 -0.006098693 2 6 0.000121244 0.000118995 -0.006088634 3 6 -0.009829200 -0.001552206 -0.008991236 4 6 0.000029309 0.000026765 0.001473036 5 6 0.000063016 0.000009402 0.001478122 6 6 -0.009775133 0.001539367 -0.008998640 7 1 -0.000697372 -0.000089047 -0.000745496 8 1 0.000685851 0.000199692 0.000638438 9 1 0.000987939 -0.000014245 -0.001868555 10 1 0.000985041 0.000006273 -0.001865774 11 1 0.000682596 -0.000201028 0.000634353 12 1 0.000991059 0.000283193 0.002565062 13 1 0.000996027 -0.000273634 0.002566460 14 1 -0.000689714 0.000087905 -0.000746409 15 6 0.006276853 0.000318294 0.013427828 16 1 -0.000223805 -0.001014667 0.000607010 17 6 0.006276885 -0.000339986 0.013445239 18 1 -0.000222706 0.001009988 0.000607833 19 6 0.004695048 -0.000352455 0.006559086 20 6 0.004721214 0.000361494 0.006556382 21 8 -0.002408298 -0.000977444 -0.002953034 22 8 -0.002437670 0.000988690 -0.002945658 23 8 -0.001343656 0.000014255 -0.009256719 ------------------------------------------------------------------- Cartesian Forces: Max 0.013445239 RMS 0.004096180 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008364 at pt 33 Maximum DWI gradient std dev = 0.008732649 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 4.24370 # 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 1.027462 -0.760080 1.412113 2 6 0 1.028740 0.762769 1.410716 3 6 0 1.178833 1.283801 -0.027171 4 6 0 2.390092 0.670137 -0.670408 5 6 0 2.389330 -0.673587 -0.669002 6 6 0 1.177210 -1.284275 -0.024692 7 1 0 1.210443 2.401445 -0.032533 8 1 0 0.067852 1.151427 1.840914 9 1 0 1.861155 1.158589 2.044642 10 1 0 1.859014 -1.156080 2.047060 11 1 0 0.065769 -1.146293 1.842710 12 1 0 3.150332 1.313610 -1.122176 13 1 0 3.148748 -1.318951 -1.119445 14 1 0 1.207169 -2.401977 -0.027688 15 6 0 -0.018785 0.775329 -0.867156 16 1 0 0.027305 1.199113 -1.900709 17 6 0 -0.019204 -0.775879 -0.866431 18 1 0 0.027610 -1.200657 -1.899532 19 6 0 -1.324085 -1.141161 -0.197364 20 6 0 -1.323315 1.141528 -0.197705 21 8 0 -1.832945 2.211220 0.092692 22 8 0 -1.834114 -2.210610 0.093230 23 8 0 -2.009715 0.000440 0.231638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522850 0.000000 3 C 2.504376 1.536724 0.000000 4 C 2.870396 2.488561 1.502493 0.000000 5 C 2.488615 2.870461 2.389271 1.343725 0.000000 6 C 1.536755 2.504562 2.568078 2.389092 1.502435 7 H 3.480765 2.191174 1.118104 2.189950 3.354204 8 H 2.181416 1.122244 2.177508 3.454153 3.875514 9 H 2.185504 1.118682 2.184869 2.808888 3.316579 10 H 1.118684 2.185468 3.273851 3.316888 2.809097 11 H 1.122241 2.181387 3.262012 3.875261 3.454139 12 H 3.902485 3.349645 2.255379 1.093672 2.175648 13 H 3.349773 3.902526 3.442085 2.175699 1.093669 14 H 2.191153 3.480871 3.685887 3.354144 2.190005 15 C 2.940609 2.507224 1.548680 2.419187 2.817382 16 H 3.976624 3.486948 2.200757 2.715919 3.256266 17 C 2.507494 2.941262 2.526249 2.816752 2.418776 18 H 3.487235 3.976814 3.317165 3.254526 2.714724 19 C 2.874963 3.427340 3.489127 4.159288 3.772336 20 C 3.425460 2.874481 2.511984 3.772936 4.159386 21 O 4.330291 3.467627 3.153613 4.559747 5.170095 22 O 3.468732 4.332745 4.615544 5.169696 4.558608 23 O 3.346095 3.347175 3.446858 4.540978 4.540601 6 7 8 9 10 6 C 0.000000 7 H 3.685879 0.000000 8 H 3.262484 2.525443 0.000000 9 H 3.273761 2.506546 1.804852 0.000000 10 H 2.184822 4.171491 2.928369 2.314672 0.000000 11 H 2.177505 4.172919 2.297721 2.928594 1.804877 12 H 3.441902 2.476666 4.278771 3.422681 4.220300 13 H 2.255360 4.333561 4.935424 4.219899 3.422966 14 H 1.118107 4.803426 4.173295 4.171317 2.506341 15 C 2.526286 2.202692 2.735434 3.487067 3.968518 16 H 3.317972 2.517042 3.742147 4.350913 4.948432 17 C 1.548676 3.507536 3.324425 3.968912 3.487218 18 H 2.200818 4.226100 4.418694 4.948176 4.351048 19 C 2.511329 4.359021 3.368683 4.523406 3.894841 20 C 3.488134 2.834537 2.468078 3.894773 4.521636 21 O 4.614466 3.051897 2.791500 4.308655 5.365522 22 O 3.152788 5.527766 4.239712 5.367916 4.309139 23 O 3.445676 4.025423 2.868941 4.428535 4.427229 11 12 13 14 15 11 H 0.000000 12 H 4.935200 0.000000 13 H 4.278894 2.632563 0.000000 14 H 2.525456 4.333518 2.476814 0.000000 15 C 3.323124 3.224606 3.805644 3.507555 0.000000 16 H 4.417646 3.220639 4.085882 4.227072 1.118011 17 C 2.735667 3.804909 3.224107 2.202652 1.551208 18 H 3.742832 4.083775 3.219322 2.517604 2.229905 19 C 2.468527 5.186674 4.570348 2.832965 2.413579 20 C 3.365557 4.571408 5.186802 4.357601 1.511312 21 O 4.235631 5.207173 6.224841 5.526153 2.504848 22 O 2.793386 6.224310 5.205243 3.049695 3.624030 23 O 2.866737 5.493934 5.493265 4.023332 2.402416 16 17 18 19 20 16 H 0.000000 17 C 2.229908 0.000000 18 H 2.399771 1.118001 0.000000 19 C 3.194452 1.511223 2.174395 0.000000 20 C 2.174331 2.413369 3.194847 2.282690 0.000000 21 O 2.908356 3.623856 4.367096 3.403164 1.219956 22 O 4.366565 2.504655 2.908113 1.219957 3.403291 23 O 3.183265 2.402199 3.183585 1.399065 1.399130 21 22 23 21 O 0.000000 22 O 4.421830 0.000000 23 O 2.222184 2.222326 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2851067 0.9296171 0.6923689 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0463284216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000567 -0.000001 0.000299 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157418408395 A.U. after 12 cycles NFock= 11 Conv=0.46D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.77D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.76D-08 Max=7.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=8.35D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001515278 -0.000260933 -0.004000965 2 6 0.001519416 0.000232648 -0.003995479 3 6 -0.002240706 0.001000450 -0.003923176 4 6 0.000951518 0.000224536 0.001985910 5 6 0.000977690 -0.000187840 0.001991368 6 6 -0.002201666 -0.001011781 -0.003924334 7 1 -0.000286459 0.000084276 -0.000475970 8 1 0.000587857 0.000135331 0.000300313 9 1 0.000628782 -0.000155515 -0.001062325 10 1 0.000626949 0.000149843 -0.001059655 11 1 0.000584865 -0.000137301 0.000297167 12 1 0.000562849 -0.000074408 0.001727154 13 1 0.000567263 0.000082812 0.001728205 14 1 -0.000279702 -0.000085302 -0.000476663 15 6 0.000428909 -0.000527137 0.005549725 16 1 -0.000363974 -0.000479620 0.000299312 17 6 0.000435417 0.000501877 0.005560880 18 1 -0.000363257 0.000475742 0.000299940 19 6 0.001993955 -0.000382803 0.004903769 20 6 0.002009438 0.000388989 0.004898816 21 8 -0.002370316 -0.000148913 -0.002067518 22 8 -0.002402716 0.000163062 -0.002060708 23 8 -0.002881390 0.000011987 -0.006495767 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495767 RMS 0.002052995 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003447 at pt 33 Maximum DWI gradient std dev = 0.016809091 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26175 NET REACTION COORDINATE UP TO THIS POINT = 4.50545 # 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 1.033277 -0.760652 1.404118 2 6 0 1.034563 0.763266 1.402730 3 6 0 1.176857 1.286683 -0.034562 4 6 0 2.393537 0.670263 -0.664634 5 6 0 2.392834 -0.673611 -0.663215 6 6 0 1.175327 -1.287184 -0.032085 7 1 0 1.206560 2.404447 -0.043658 8 1 0 0.081931 1.154740 1.846945 9 1 0 1.878786 1.154924 2.024003 10 1 0 1.876578 -1.152555 2.026488 11 1 0 0.079785 -1.149664 1.848647 12 1 0 3.170574 1.314240 -1.085972 13 1 0 3.169121 -1.319368 -1.083206 14 1 0 1.203487 -2.405007 -0.038840 15 6 0 -0.019666 0.774531 -0.858032 16 1 0 0.015866 1.191328 -1.895596 17 6 0 -0.020068 -0.775150 -0.857280 18 1 0 0.016184 -1.192985 -1.894390 19 6 0 -1.322157 -1.141834 -0.187612 20 6 0 -1.321360 1.142211 -0.187971 21 8 0 -1.837843 2.211690 0.089720 22 8 0 -1.839083 -2.211049 0.090273 23 8 0 -2.017132 0.000460 0.221682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523919 0.000000 3 C 2.506391 1.536236 0.000000 4 C 2.859643 2.475773 1.502423 0.000000 5 C 2.475851 2.859658 2.390933 1.343875 0.000000 6 C 1.536260 2.506562 2.573869 2.390764 1.502372 7 H 3.484815 2.194332 1.118195 2.191328 3.356417 8 H 2.184005 1.121644 2.180903 3.447646 3.870922 9 H 2.183706 1.118967 2.178934 2.780042 3.290733 10 H 1.118968 2.183675 3.269162 3.291208 2.780361 11 H 1.121644 2.183975 3.268919 3.870680 3.447648 12 H 3.882495 3.325621 2.254137 1.093627 2.176041 13 H 3.325775 3.882471 3.443875 2.176089 1.093625 14 H 2.194312 3.484912 3.691789 3.356355 2.191375 15 C 2.929642 2.494509 1.540153 2.423185 2.820501 16 H 3.966543 3.478496 2.195550 2.727654 3.262934 17 C 2.494728 2.930293 2.522033 2.819897 2.422822 18 H 3.478728 3.966739 3.309815 3.261258 2.726538 19 C 2.868271 3.422386 3.488007 4.161445 3.774466 20 C 3.420520 2.867805 2.507089 3.774970 4.161527 21 O 4.336564 3.474571 3.155867 4.566138 5.175954 22 O 3.475672 4.339002 4.620130 5.175607 4.565149 23 O 3.358934 3.359999 3.452766 4.548427 4.548100 6 7 8 9 10 6 C 0.000000 7 H 3.691781 0.000000 8 H 3.269443 2.530007 0.000000 9 H 3.268982 2.507671 1.805557 0.000000 10 H 2.178899 4.169735 2.928584 2.307482 0.000000 11 H 2.180889 4.181166 2.304406 2.928871 1.805575 12 H 3.443704 2.476352 4.262295 3.371357 4.176951 13 H 2.254131 4.335793 4.923183 4.176342 3.371749 14 H 1.118198 4.809457 4.181611 4.169468 2.507442 15 C 2.522076 2.196238 2.733456 3.472024 3.953462 16 H 3.310595 2.513779 3.743302 4.339937 4.933435 17 C 1.540160 3.503775 3.323810 3.953811 3.472149 18 H 2.195601 4.217075 4.417434 4.933130 4.340044 19 C 2.506540 4.357894 3.374187 4.518006 3.890278 20 C 3.487077 2.829213 2.471895 3.890235 4.516259 21 O 4.619106 3.053414 2.809006 4.321057 5.372722 22 O 3.155180 5.531427 4.254965 5.375094 4.321513 23 O 3.451697 4.030105 2.894807 4.445146 4.443843 11 12 13 14 15 11 H 0.000000 12 H 4.922987 0.000000 13 H 4.262460 2.633610 0.000000 14 H 2.530059 4.335749 2.476495 0.000000 15 C 3.322429 3.243590 3.821450 3.503804 0.000000 16 H 4.416298 3.259261 4.111762 4.218010 1.118713 17 C 2.733546 3.820740 3.243169 2.196216 1.549682 18 H 3.743828 4.109732 3.258068 2.514309 2.224060 19 C 2.472216 5.198460 4.583142 2.827830 2.412136 20 C 3.371011 4.584046 5.198581 4.356587 1.509496 21 O 4.250861 5.222252 6.238094 5.529928 2.503882 22 O 2.810778 6.237618 5.220561 3.051479 3.622602 23 O 2.892552 5.508927 5.508348 4.028217 2.398924 16 17 18 19 20 16 H 0.000000 17 C 2.224057 0.000000 18 H 2.384313 1.118704 0.000000 19 C 3.186088 1.509420 2.169531 0.000000 20 C 2.169463 2.411973 3.186539 2.284045 0.000000 21 O 2.901526 3.622475 4.354988 3.404257 1.219693 22 O 4.354386 2.503693 2.901268 1.219694 3.404381 23 O 3.167667 2.398749 3.168035 1.398337 1.398396 21 22 23 21 O 0.000000 22 O 4.422738 0.000000 23 O 2.222407 2.222553 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2893646 0.9291157 0.6903579 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1326273785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000732 -0.000001 0.000310 Rot= 1.000000 0.000000 0.000002 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158547719000 A.U. after 12 cycles NFock= 11 Conv=0.42D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.94D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=8.37D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002295400 -0.000200771 -0.001827114 2 6 0.002296828 0.000177527 -0.001824653 3 6 0.000202295 0.000847329 -0.001787234 4 6 0.001661821 0.000212140 0.001680515 5 6 0.001679052 -0.000179427 0.001684592 6 6 0.000230226 -0.000854711 -0.001789209 7 1 -0.000022162 0.000058936 -0.000236776 8 1 0.000402746 0.000031066 0.000070730 9 1 0.000338207 -0.000096615 -0.000418101 10 1 0.000337458 0.000093082 -0.000415925 11 1 0.000400563 -0.000033286 0.000068748 12 1 0.000213459 -0.000203686 0.000866150 13 1 0.000216219 0.000210378 0.000867029 14 1 -0.000016870 -0.000059649 -0.000237770 15 6 -0.000648788 -0.000151270 0.001854757 16 1 -0.000291845 -0.000118745 0.000139634 17 6 -0.000643410 0.000128502 0.001863615 18 1 -0.000291763 0.000115692 0.000140355 19 6 -0.000306848 -0.000212566 0.002401831 20 6 -0.000300975 0.000214004 0.002393532 21 8 -0.002107306 0.000177942 -0.000967479 22 8 -0.002141067 -0.000163153 -0.000960702 23 8 -0.003503240 0.000007280 -0.003566525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003566525 RMS 0.001173399 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 76 Maximum DWI gradient std dev = 0.026140189 at pt 36 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 = 0.25993 NET REACTION COORDINATE UP TO THIS POINT = 4.76538 # 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 1.044227 -0.761190 1.398586 2 6 0 1.045510 0.763703 1.397206 3 6 0 1.178648 1.288757 -0.040238 4 6 0 2.400345 0.670384 -0.658290 5 6 0 2.399707 -0.673583 -0.656859 6 6 0 1.177233 -1.289283 -0.037776 7 1 0 1.207356 2.406468 -0.052750 8 1 0 0.098014 1.155945 1.850613 9 1 0 1.896872 1.152965 2.010322 10 1 0 1.894607 -1.150741 2.012879 11 1 0 0.095821 -1.150973 1.852214 12 1 0 3.188935 1.313381 -1.058622 13 1 0 3.187633 -1.318241 -1.055821 14 1 0 1.204548 -2.407054 -0.047994 15 6 0 -0.022218 0.774175 -0.851510 16 1 0 0.004451 1.188214 -1.890899 17 6 0 -0.022601 -0.774890 -0.850719 18 1 0 0.004756 -1.190024 -1.889644 19 6 0 -1.325169 -1.142161 -0.181005 20 6 0 -1.324355 1.142537 -0.181410 21 8 0 -1.845038 2.212207 0.087626 22 8 0 -1.846400 -2.211519 0.088206 23 8 0 -2.029065 0.000480 0.211812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524894 0.000000 3 C 2.508100 1.536116 0.000000 4 C 2.849421 2.463605 1.502303 0.000000 5 C 2.463708 2.849355 2.392067 1.343968 0.000000 6 C 1.536134 2.508241 2.578041 2.391931 1.502262 7 H 3.488129 2.197100 1.118150 2.191777 3.357583 8 H 2.185189 1.121241 2.181909 3.439635 3.864243 9 H 2.182938 1.119042 2.176943 2.758235 3.271540 10 H 1.119041 2.182914 3.267880 3.272218 2.758678 11 H 1.121242 2.185160 3.272029 3.864040 3.439657 12 H 3.865422 3.305678 2.253656 1.093428 2.175389 13 H 3.305845 3.865297 3.444396 2.175427 1.093427 14 H 2.197081 3.488208 3.695910 3.357531 2.191813 15 C 2.925335 2.489353 1.537868 2.432472 2.828359 16 H 3.962578 3.475004 2.194036 2.743680 3.275118 17 C 2.489514 2.925969 2.521610 2.827810 2.432163 18 H 3.475177 3.962777 3.307973 3.273560 2.742674 19 C 2.873027 3.426833 3.492603 4.170440 3.784270 20 C 3.425017 2.872595 2.511241 3.784670 4.170489 21 O 4.348282 3.488328 3.164141 4.577868 5.186511 22 O 3.489452 4.350698 4.628104 5.186276 4.577095 23 O 3.381375 3.382408 3.465922 4.563499 4.563220 6 7 8 9 10 6 C 0.000000 7 H 3.695904 0.000000 8 H 3.272593 2.533227 0.000000 9 H 3.267593 2.510572 1.805937 0.000000 10 H 2.176925 4.170477 2.928289 2.303709 0.000000 11 H 2.181890 4.185665 2.306920 2.928638 1.805947 12 H 3.444260 2.476544 4.247614 3.333703 4.145033 13 H 2.253655 4.336024 4.910672 4.144172 3.334201 14 H 1.118152 4.813525 4.186178 4.170098 2.510319 15 C 2.521647 2.194141 2.731606 3.466479 3.947689 16 H 3.308697 2.511955 3.742821 4.336131 4.927767 17 C 1.537881 3.502940 3.322629 3.947982 3.466575 18 H 2.194076 4.213690 4.416083 4.927417 4.336215 19 C 2.510812 4.361525 3.381451 4.522286 3.896172 20 C 3.491750 2.832602 2.480409 3.896165 4.520591 21 O 4.627124 3.061789 2.828297 4.338277 5.385255 22 O 3.163661 5.538150 4.269267 5.387613 4.338750 23 O 3.464987 4.041435 2.923223 4.469435 4.468149 11 12 13 14 15 11 H 0.000000 12 H 4.910536 0.000000 13 H 4.247817 2.631623 0.000000 14 H 2.533339 4.335988 2.476662 0.000000 15 C 3.321182 3.262689 3.837068 3.502972 0.000000 16 H 4.414866 3.293826 4.136704 4.214556 1.119138 17 C 2.731539 3.836412 3.262345 2.194133 1.549065 18 H 3.743169 4.134807 3.292781 2.512436 2.221830 19 C 2.480578 5.213159 4.600183 2.831451 2.412385 20 C 3.378271 4.600920 5.213257 4.360361 1.510061 21 O 4.265171 5.240482 6.252944 5.536781 2.504513 22 O 2.829965 6.252578 5.239106 3.060240 3.622855 23 O 2.920942 5.528584 5.528097 4.039799 2.399311 16 17 18 19 20 16 H 0.000000 17 C 2.221820 0.000000 18 H 2.378239 1.119129 0.000000 19 C 3.181552 1.509996 2.165741 0.000000 20 C 2.165678 2.412274 3.182050 2.284699 0.000000 21 O 2.895467 3.622778 4.348162 3.405028 1.219707 22 O 4.347493 2.504342 2.895189 1.219707 3.405132 23 O 3.157102 2.399182 3.157506 1.398358 1.398405 21 22 23 21 O 0.000000 22 O 4.423727 0.000000 23 O 2.222842 2.222968 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2924622 0.9249746 0.6867761 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8733122123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000837 -0.000002 0.000265 Rot= 1.000000 0.000000 -0.000029 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159172128613 A.U. after 12 cycles NFock= 11 Conv=0.28D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.24D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.12D-08 Max=8.36D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001977686 -0.000084268 -0.000542027 2 6 0.001975305 0.000067584 -0.000540183 3 6 0.000450906 0.000156299 -0.000675504 4 6 0.001248337 0.000100887 0.000739899 5 6 0.001258721 -0.000075765 0.000740834 6 6 0.000470211 -0.000159597 -0.000679607 7 1 0.000027806 0.000004658 -0.000096850 8 1 0.000248420 -0.000003248 0.000042953 9 1 0.000217192 -0.000019351 -0.000160748 10 1 0.000217295 0.000017376 -0.000159630 11 1 0.000247552 0.000001276 0.000041896 12 1 0.000084298 -0.000094542 0.000349868 13 1 0.000085702 0.000099152 0.000350324 14 1 0.000031523 -0.000004926 -0.000098030 15 6 -0.000391900 -0.000040335 0.000984384 16 1 -0.000120120 -0.000035637 0.000085518 17 6 -0.000389402 0.000024108 0.000991170 18 1 -0.000120541 0.000033437 0.000086352 19 6 -0.000800823 -0.000028983 0.000718308 20 6 -0.000797971 0.000027002 0.000708810 21 8 -0.001662108 -0.000056602 -0.000353396 22 8 -0.001692127 0.000067947 -0.000345957 23 8 -0.002565966 0.000003530 -0.002188384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565966 RMS 0.000727158 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000094 at pt 35 Maximum DWI gradient std dev = 0.023587634 at pt 35 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 = 0.26190 NET REACTION COORDINATE UP TO THIS POINT = 5.02727 # 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 1.058490 -0.761504 1.396997 2 6 0 1.059736 0.763897 1.395632 3 6 0 1.181963 1.289128 -0.042644 4 6 0 2.406801 0.670486 -0.655209 5 6 0 2.406227 -0.673502 -0.653785 6 6 0 1.180678 -1.289670 -0.040219 7 1 0 1.210152 2.406806 -0.057537 8 1 0 0.116044 1.156108 1.856380 9 1 0 1.916653 1.152628 2.001359 10 1 0 1.914403 -1.150529 2.003949 11 1 0 0.113873 -1.151308 1.857900 12 1 0 3.201121 1.313413 -1.043717 13 1 0 3.199968 -1.317969 -1.040921 14 1 0 1.207652 -2.407406 -0.052887 15 6 0 -0.024061 0.773984 -0.844413 16 1 0 -0.001785 1.186110 -1.885112 17 6 0 -0.024431 -0.774811 -0.843572 18 1 0 -0.001532 -1.188103 -1.883788 19 6 0 -1.330348 -1.142261 -0.178241 20 6 0 -1.329517 1.142621 -0.178719 21 8 0 -1.854144 2.211518 0.086059 22 8 0 -1.855675 -2.210776 0.086691 23 8 0 -2.042244 0.000498 0.199911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525402 0.000000 3 C 2.508566 1.536048 0.000000 4 C 2.842549 2.455455 1.502725 0.000000 5 C 2.455575 2.842406 2.392537 1.343989 0.000000 6 C 1.536059 2.508671 2.578799 2.392446 1.502697 7 H 3.489535 2.198517 1.118132 2.191800 3.357738 8 H 2.185514 1.121014 2.181781 3.433872 3.859190 9 H 2.183025 1.119072 2.176315 2.744095 3.259482 10 H 1.119070 2.183010 3.267558 3.260317 2.744630 11 H 1.121017 2.185488 3.272401 3.859037 3.433912 12 H 3.853989 3.292100 2.253828 1.093270 2.175255 13 H 3.292268 3.853771 3.444686 2.175279 1.093268 14 H 2.198501 3.489592 3.696638 3.357703 2.191822 15 C 2.924646 2.488477 1.537108 2.440410 2.835111 16 H 3.961013 3.473957 2.192387 2.753147 3.282201 17 C 2.488583 2.925248 2.521253 2.834653 2.440160 18 H 3.474073 3.961211 3.305623 3.280828 2.752277 19 C 2.886675 3.438461 3.498820 4.180889 3.795770 20 C 3.436735 2.886268 2.519426 3.796054 4.180882 21 O 4.363583 3.507319 3.175738 4.591287 5.198219 22 O 3.508511 4.365963 4.636086 5.198152 4.590787 23 O 3.410016 3.410983 3.480647 4.579750 4.579516 6 7 8 9 10 6 C 0.000000 7 H 3.696634 0.000000 8 H 3.272975 2.534639 0.000000 9 H 3.267188 2.512202 1.806439 0.000000 10 H 2.176312 4.171369 2.928557 2.303159 0.000000 11 H 2.181759 4.186992 2.307418 2.928944 1.806444 12 H 3.444595 2.476291 4.237099 3.308806 4.124914 13 H 2.253827 4.335938 4.901632 4.123859 3.309372 14 H 1.118134 4.814215 4.187546 4.170905 2.511934 15 C 2.521267 2.192844 2.731288 3.465279 3.946461 16 H 3.306257 2.509765 3.743468 4.334303 4.925084 17 C 1.537122 3.502104 3.322337 3.946702 3.465345 18 H 2.192415 4.210314 4.415655 4.924715 4.334365 19 C 2.519133 4.366301 3.393263 4.534333 3.910298 20 C 3.498042 2.839501 2.496289 3.910301 4.532724 21 O 4.635128 3.073869 2.851240 4.359878 5.402186 22 O 3.175529 5.544561 4.284318 5.404525 4.360446 23 O 3.479859 4.053970 2.955932 4.499498 4.498274 11 12 13 14 15 11 H 0.000000 12 H 4.901564 0.000000 13 H 4.237325 2.631384 0.000000 14 H 2.534806 4.335915 2.476370 0.000000 15 C 3.320883 3.276050 3.848278 3.502124 0.000000 16 H 4.414412 3.314025 4.151420 4.211074 1.119553 17 C 2.731085 3.847717 3.275777 2.192847 1.548795 18 H 3.743648 4.149734 3.313139 2.510185 2.220494 19 C 2.496342 5.226241 4.615067 2.838618 2.412916 20 C 3.390177 4.615634 5.226292 4.365290 1.511045 21 O 4.280317 5.257252 6.266691 5.543318 2.506290 22 O 2.852853 6.266492 5.256248 3.072803 3.623611 23 O 2.953713 5.546461 5.546061 4.052620 2.400407 16 17 18 19 20 16 H 0.000000 17 C 2.220480 0.000000 18 H 2.374213 1.119547 0.000000 19 C 3.178018 1.510994 2.162578 0.000000 20 C 2.162531 2.412845 3.178534 2.284882 0.000000 21 O 2.892787 3.623566 4.343949 3.404710 1.219788 22 O 4.343242 2.506160 2.892489 1.219788 3.404784 23 O 3.149042 2.400318 3.149456 1.398460 1.398494 21 22 23 21 O 0.000000 22 O 4.422295 0.000000 23 O 2.221926 2.222017 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949769 0.9190297 0.6829312 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4851570243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000929 -0.000002 0.000272 Rot= 1.000000 -0.000001 -0.000078 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159532138578 A.U. after 11 cycles NFock= 10 Conv=0.91D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=5.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.79D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.03D-08 Max=8.30D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=1.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001336655 -0.000031516 0.000059584 2 6 0.001330956 0.000020832 0.000061483 3 6 0.000329783 0.000000337 -0.000007296 4 6 0.000463397 0.000033198 0.000034039 5 6 0.000468949 -0.000016807 0.000031909 6 6 0.000341605 -0.000001522 -0.000011934 7 1 0.000024880 -0.000004133 -0.000013805 8 1 0.000160901 -0.000005446 0.000053849 9 1 0.000131046 -0.000006476 -0.000063431 10 1 0.000131886 0.000005696 -0.000063331 11 1 0.000161157 0.000003741 0.000053482 12 1 0.000018017 -0.000024817 0.000071624 13 1 0.000018843 0.000027356 0.000071373 14 1 0.000027161 0.000004089 -0.000014863 15 6 -0.000106457 -0.000010620 0.000695098 16 1 -0.000024635 -0.000015983 0.000054552 17 6 -0.000105989 0.000000561 0.000699617 18 1 -0.000025154 0.000014564 0.000055190 19 6 -0.000521738 0.000008386 0.000144232 20 6 -0.000519092 -0.000010914 0.000136418 21 8 -0.001106591 -0.000162889 -0.000209447 22 8 -0.001127152 0.000170591 -0.000201628 23 8 -0.001408428 0.000001773 -0.001636715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636715 RMS 0.000437832 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 71 Maximum DWI gradient std dev = 0.016611739 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26172 NET REACTION COORDINATE UP TO THIS POINT = 5.28899 # 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 1.073793 -0.761637 1.399389 2 6 0 1.074946 0.763900 1.398051 3 6 0 1.185629 1.289112 -0.040927 4 6 0 2.409544 0.670584 -0.656835 5 6 0 2.409024 -0.673421 -0.655456 6 6 0 1.184472 -1.289665 -0.038565 7 1 0 1.213636 2.406782 -0.056685 8 1 0 0.134756 1.155986 1.865695 9 1 0 1.936913 1.152622 1.996634 10 1 0 1.934815 -1.150598 1.999172 11 1 0 0.132728 -1.151446 1.867185 12 1 0 3.204157 1.313723 -1.044149 13 1 0 3.203124 -1.317990 -1.041436 14 1 0 1.211435 -2.407390 -0.052179 15 6 0 -0.024401 0.774000 -0.835905 16 1 0 -0.002732 1.184145 -1.877881 17 6 0 -0.024771 -0.774935 -0.835012 18 1 0 -0.002567 -1.186316 -1.876485 19 6 0 -1.335118 -1.142449 -0.177616 20 6 0 -1.334268 1.142792 -0.178186 21 8 0 -1.863271 2.210292 0.083810 22 8 0 -1.864969 -2.209490 0.084532 23 8 0 -2.054470 0.000518 0.185454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525539 0.000000 3 C 2.508503 1.535824 0.000000 4 C 2.839639 2.452024 1.503293 0.000000 5 C 2.452144 2.839463 2.392880 1.344006 0.000000 6 C 1.535830 2.508583 2.578778 2.392830 1.503276 7 H 3.489783 2.198761 1.118132 2.191976 3.357846 8 H 2.185523 1.120883 2.181115 3.431244 3.856842 9 H 2.183132 1.119104 2.175939 2.737999 3.254367 10 H 1.119102 2.183123 3.267334 3.255219 2.738544 11 H 1.120887 2.185500 3.271974 3.856730 3.431290 12 H 3.849213 3.286363 2.254221 1.093182 2.175329 13 H 3.286519 3.848962 3.445038 2.175342 1.093181 14 H 2.198749 3.489825 3.696609 3.357826 2.191988 15 C 2.925876 2.489824 1.536718 2.442714 2.837102 16 H 3.960489 3.474151 2.190348 2.752050 3.280464 17 C 2.489893 2.926425 2.521096 2.836752 2.442520 18 H 3.474227 3.960677 3.302851 3.279314 2.751317 19 C 2.904275 3.453303 3.505044 4.187987 3.803540 20 C 3.451717 2.903858 2.527871 3.803711 4.187917 21 O 4.380577 3.528795 3.187464 4.601761 5.207190 22 O 3.530078 4.382863 4.643501 5.207295 4.601534 23 O 3.441009 3.441858 3.494276 4.591934 4.591743 6 7 8 9 10 6 C 0.000000 7 H 3.696606 0.000000 8 H 3.272509 2.534564 0.000000 9 H 3.266951 2.512402 1.806910 0.000000 10 H 2.175943 4.171523 2.928884 2.303223 0.000000 11 H 2.181090 4.186958 2.307433 2.929261 1.806914 12 H 3.444989 2.476295 4.232410 3.298215 4.116541 13 H 2.254221 4.336096 4.897638 4.115469 3.298777 14 H 1.118133 4.814174 4.187496 4.171048 2.512140 15 C 2.521079 2.192235 2.733109 3.466032 3.947185 16 H 3.303373 2.508217 3.746206 4.333022 4.923074 17 C 1.536732 3.501823 3.323812 3.947391 3.466079 18 H 2.190363 4.207277 4.416916 4.922729 4.333064 19 C 2.527714 4.371248 3.408585 4.549824 3.928223 20 C 3.504339 2.846796 2.517073 3.928175 4.548344 21 O 4.642565 3.086374 2.877288 4.383943 5.421223 22 O 3.187526 5.550470 4.300916 5.423490 4.384685 23 O 3.493637 4.065618 2.991827 4.531981 4.530898 11 12 13 14 15 11 H 0.000000 12 H 4.897611 0.000000 13 H 4.232629 2.631714 0.000000 14 H 2.534751 4.336084 2.476338 0.000000 15 C 3.322458 3.279977 3.851699 3.501822 0.000000 16 H 4.415751 3.316027 4.151848 4.207911 1.120001 17 C 2.732844 3.851259 3.279760 2.192246 1.548935 18 H 3.746276 4.150428 3.315283 2.508568 2.219488 19 C 2.517114 5.233418 4.623055 2.846180 2.413317 20 C 3.405752 4.623462 5.233410 4.370386 1.511407 21 O 4.297176 5.268297 6.275613 5.549351 2.508038 22 O 2.878907 6.275586 5.267651 3.085793 3.624377 23 O 2.989828 5.557839 5.557519 4.064557 2.400547 16 17 18 19 20 16 H 0.000000 17 C 2.219471 0.000000 18 H 2.370462 1.119997 0.000000 19 C 3.174774 1.511372 2.159577 0.000000 20 C 2.159551 2.413271 3.175279 2.285241 0.000000 21 O 2.891853 3.624348 4.340729 3.404139 1.219853 22 O 4.340017 2.507956 2.891542 1.219853 3.404183 23 O 3.141329 2.400491 3.141731 1.398449 1.398469 21 22 23 21 O 0.000000 22 O 4.419783 0.000000 23 O 2.220358 2.220413 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962558 0.9132536 0.6796975 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0973368919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000888 -0.000003 0.000276 Rot= 1.000000 -0.000001 -0.000136 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159743889120 A.U. after 12 cycles NFock= 11 Conv=0.29D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=6.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.63D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=9.41D-09 Max=8.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000804461 -0.000014964 0.000196031 2 6 0.000797966 0.000007570 0.000197749 3 6 0.000192102 -0.000006557 0.000190797 4 6 0.000043663 0.000005057 -0.000177342 5 6 0.000046076 0.000003707 -0.000180547 6 6 0.000198449 0.000005789 0.000186659 7 1 0.000015277 -0.000001816 0.000014201 8 1 0.000103868 -0.000005489 0.000047177 9 1 0.000068924 -0.000005303 -0.000027447 10 1 0.000069742 0.000005217 -0.000028058 11 1 0.000104864 0.000004128 0.000047134 12 1 -0.000003590 0.000001367 -0.000027971 13 1 -0.000003121 -0.000000211 -0.000028518 14 1 0.000016450 0.000001790 0.000013352 15 6 -0.000011053 -0.000004935 0.000489112 16 1 0.000002240 -0.000008119 0.000036327 17 6 -0.000011212 0.000000142 0.000491645 18 1 0.000001824 0.000007366 0.000036590 19 6 -0.000294941 0.000018131 0.000023819 20 6 -0.000292931 -0.000019313 0.000018306 21 8 -0.000573376 -0.000092191 -0.000207080 22 8 -0.000582868 0.000097566 -0.000199309 23 8 -0.000692814 0.000001067 -0.001112627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112627 RMS 0.000262731 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 39 Maximum DWI gradient std dev = 0.015408287 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26275 NET REACTION COORDINATE UP TO THIS POINT = 5.55175 # 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 1.088893 -0.761699 1.403878 2 6 0 1.089898 0.763795 1.402586 3 6 0 1.188977 1.289121 -0.036851 4 6 0 2.409371 0.670673 -0.661101 5 6 0 2.408892 -0.673359 -0.659802 6 6 0 1.187930 -1.289694 -0.034589 7 1 0 1.216921 2.406798 -0.052569 8 1 0 0.153186 1.155727 1.877079 9 1 0 1.956654 1.152628 1.994212 10 1 0 1.954844 -1.150662 1.996596 11 1 0 0.151425 -1.151563 1.878592 12 1 0 3.201349 1.313996 -1.053449 13 1 0 3.200404 -1.318016 -1.050897 14 1 0 1.214964 -2.407420 -0.048270 15 6 0 -0.024085 0.774070 -0.826631 16 1 0 -0.001261 1.182270 -1.869844 17 6 0 -0.024464 -0.775075 -0.825699 18 1 0 -0.001214 -1.184565 -1.868395 19 6 0 -1.339321 -1.142646 -0.177682 20 6 0 -1.338462 1.142996 -0.178359 21 8 0 -1.870992 2.209573 0.080359 22 8 0 -1.872791 -2.208703 0.081238 23 8 0 -2.065621 0.000545 0.170623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525495 0.000000 3 C 2.508302 1.535500 0.000000 4 C 2.838925 2.451221 1.503838 0.000000 5 C 2.451322 2.838768 2.393238 1.344033 0.000000 6 C 1.535504 2.508365 2.578816 2.393215 1.503831 7 H 3.489557 2.198424 1.118137 2.192345 3.358109 8 H 2.185404 1.120796 2.180318 3.430453 3.856103 9 H 2.183153 1.119142 2.175585 2.736406 3.253082 10 H 1.119142 2.183146 3.267108 3.253799 2.736865 11 H 1.120799 2.185385 3.271448 3.856021 3.430492 12 H 3.848303 3.285278 2.254713 1.093174 2.175437 13 H 3.285406 3.848084 3.445474 2.175445 1.093174 14 H 2.198414 3.489589 3.696650 3.358099 2.192351 15 C 2.927879 2.492081 1.536408 2.441270 2.835888 16 H 3.960392 3.474844 2.188138 2.744802 3.273591 17 C 2.492138 2.928340 2.521037 2.835637 2.441124 18 H 3.474898 3.960549 3.300035 3.272673 2.744200 19 C 2.922785 3.468842 3.510785 4.192197 3.808119 20 C 3.467476 2.922347 2.535612 3.808200 4.192088 21 O 4.397849 3.550412 3.197559 4.608631 5.213112 22 O 3.551728 4.399913 4.650069 5.213328 4.608604 23 O 3.471727 3.472402 3.506548 4.600695 4.600545 6 7 8 9 10 6 C 0.000000 7 H 3.696649 0.000000 8 H 3.271888 2.533822 0.000000 9 H 3.266788 2.511864 1.807270 0.000000 10 H 2.175591 4.171226 2.929109 2.303292 0.000000 11 H 2.180293 4.186478 2.307291 2.929422 1.807275 12 H 3.445451 2.476678 4.231352 3.295988 4.114740 13 H 2.254715 4.336485 4.896732 4.113841 3.296459 14 H 1.118137 4.814221 4.186927 4.170825 2.511641 15 C 2.520998 2.192046 2.736263 3.467533 3.948589 16 H 3.300446 2.507174 3.750199 4.331886 4.921206 17 C 1.536420 3.501868 3.326344 3.948767 3.467574 18 H 2.188141 4.204636 4.419206 4.920920 4.331912 19 C 2.535566 4.375908 3.425221 4.566054 3.947033 20 C 3.510172 2.853594 2.539686 3.946891 4.564774 21 O 4.649202 3.097059 2.904495 4.408042 5.440603 22 O 3.197813 5.555815 4.318451 5.442671 4.408950 23 O 3.506055 4.076143 3.028125 4.564150 4.563287 11 12 13 14 15 11 H 0.000000 12 H 4.896721 0.000000 13 H 4.231534 2.632013 0.000000 14 H 2.533986 4.336479 2.476699 0.000000 15 C 3.325221 3.278169 3.850253 3.501852 0.000000 16 H 4.418242 3.307652 4.144003 4.205142 1.120465 17 C 2.736031 3.849930 3.277998 2.192060 1.549146 18 H 3.750239 4.142868 3.307033 2.507452 2.218569 19 C 2.539816 5.236386 4.626269 2.853204 2.413458 20 C 3.422837 4.626544 5.236336 4.375199 1.511274 21 O 4.315211 5.274109 6.280341 5.554844 2.508857 22 O 2.906111 6.280432 5.273743 3.096852 3.624759 23 O 3.026517 5.564573 5.564327 4.075346 2.400151 16 17 18 19 20 16 H 0.000000 17 C 2.218554 0.000000 18 H 2.366836 1.120463 0.000000 19 C 3.171601 1.511252 2.156571 0.000000 20 C 2.156565 2.413429 3.172065 2.285642 0.000000 21 O 2.890421 3.624739 4.337498 3.403914 1.219881 22 O 4.336825 2.508812 2.890108 1.219881 3.403937 23 O 3.133937 2.400118 3.134303 1.398468 1.398478 21 22 23 21 O 0.000000 22 O 4.418277 0.000000 23 O 2.219421 2.219449 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964321 0.9082626 0.6770596 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7428268072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000801 -0.000003 0.000274 Rot= 1.000000 -0.000002 -0.000168 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159865367874 A.U. after 12 cycles NFock= 11 Conv=0.36D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.60D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.64D-09 Max=8.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400504 -0.000012134 0.000118883 2 6 0.000395785 0.000006160 0.000120449 3 6 0.000100049 -0.000011830 0.000132430 4 6 -0.000035094 0.000009162 -0.000115525 5 6 -0.000034330 -0.000005455 -0.000118211 6 6 0.000102791 0.000010966 0.000129066 7 1 0.000007381 -0.000002014 0.000011244 8 1 0.000062764 -0.000005075 0.000027269 9 1 0.000025050 -0.000005164 -0.000017966 10 1 0.000025199 0.000005310 -0.000018952 11 1 0.000063986 0.000004175 0.000027144 12 1 -0.000018481 -0.000003971 -0.000019158 13 1 -0.000018460 0.000004638 -0.000019558 14 1 0.000007812 0.000001952 0.000010563 15 6 -0.000014474 -0.000006872 0.000266063 16 1 0.000001990 -0.000003654 0.000020229 17 6 -0.000014555 0.000005837 0.000266944 18 1 0.000001706 0.000003409 0.000020197 19 6 -0.000164535 0.000027887 0.000009005 20 6 -0.000163757 -0.000027203 0.000005522 21 8 -0.000239455 -0.000033794 -0.000147894 22 8 -0.000240987 0.000037075 -0.000140073 23 8 -0.000250890 0.000000596 -0.000567670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567670 RMS 0.000131197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000087 at pt 73 Maximum DWI gradient std dev = 0.028372651 at pt 196 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 = 0.26493 NET REACTION COORDINATE UP TO THIS POINT = 5.81667 # 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 1.104221 -0.761905 1.408879 2 6 0 1.104957 0.763506 1.407757 3 6 0 1.192084 1.289114 -0.031995 4 6 0 2.408216 0.670794 -0.665882 5 6 0 2.407774 -0.673272 -0.664814 6 6 0 1.191167 -1.289766 -0.030063 7 1 0 1.219942 2.406802 -0.047372 8 1 0 0.171970 1.155196 1.889533 9 1 0 1.976604 1.152448 1.992183 10 1 0 1.975353 -1.150821 1.994094 11 1 0 0.170735 -1.151970 1.891011 12 1 0 3.196766 1.314330 -1.064686 13 1 0 3.195897 -1.317967 -1.062589 14 1 0 1.218238 -2.407496 -0.043722 15 6 0 -0.023740 0.774156 -0.817018 16 1 0 0.000700 1.180492 -1.861431 17 6 0 -0.024158 -0.775143 -0.816094 18 1 0 0.000429 -1.182750 -1.860008 19 6 0 -1.343384 -1.142769 -0.177676 20 6 0 -1.342574 1.143226 -0.178597 21 8 0 -1.878588 2.209259 0.075202 22 8 0 -1.880275 -2.208228 0.076673 23 8 0 -2.075746 0.000622 0.157268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508090 1.535169 0.000000 4 C 2.838602 2.450931 1.504363 0.000000 5 C 2.450980 2.838524 2.393600 1.344067 0.000000 6 C 1.535171 2.508125 2.578882 2.393590 1.504362 7 H 3.489235 2.197963 1.118141 2.192778 3.358428 8 H 2.185268 1.120711 2.179642 3.430100 3.855749 9 H 2.183126 1.119195 2.175189 2.735615 3.252506 10 H 1.119198 2.183124 3.266777 3.252865 2.735842 11 H 1.120713 2.185258 3.271086 3.855709 3.430121 12 H 3.848119 3.285126 2.255180 1.093158 2.175539 13 H 3.285189 3.848010 3.445905 2.175544 1.093159 14 H 2.197958 3.489252 3.696721 3.358423 2.192780 15 C 2.930255 2.494733 1.536122 2.438839 2.833809 16 H 3.960503 3.475752 2.185870 2.735920 3.265323 17 C 2.494778 2.930504 2.520955 2.833680 2.438761 18 H 3.475786 3.960579 3.297239 3.264812 2.735574 19 C 2.941596 3.484517 3.516231 4.195457 3.811681 20 C 3.483735 2.941278 2.543083 3.811701 4.195376 21 O 4.416295 3.573156 3.207365 4.614409 5.218190 22 O 3.574051 4.417533 4.656458 5.218363 4.614461 23 O 3.501453 3.501798 3.517776 4.607887 4.607809 6 7 8 9 10 6 C 0.000000 7 H 3.696721 0.000000 8 H 3.271308 2.533054 0.000000 9 H 3.266619 2.511121 1.807553 0.000000 10 H 2.175194 4.170721 2.929307 2.303270 0.000000 11 H 2.179632 4.186051 2.307167 2.929461 1.807560 12 H 3.445895 2.477147 4.231090 3.295368 4.113995 13 H 2.255183 4.336931 4.896499 4.113546 3.295600 14 H 1.118141 4.814300 4.186278 4.170519 2.511006 15 C 2.520927 2.191948 2.740239 3.469307 3.950223 16 H 3.297468 2.506232 3.754957 4.330742 4.919283 17 C 1.536130 3.501927 3.329428 3.950326 3.469342 18 H 2.185865 4.202112 4.422044 4.919125 4.330756 19 C 2.543097 4.380306 3.442426 4.582426 3.966191 20 C 3.515872 2.860128 2.563426 3.966021 4.581690 21 O 4.655927 3.107240 2.933877 4.433303 5.461241 22 O 3.207603 5.561047 4.337142 5.462494 4.434014 23 O 3.517516 4.085724 3.063660 4.595124 4.594688 11 12 13 14 15 11 H 0.000000 12 H 4.896493 0.000000 13 H 4.231184 2.632298 0.000000 14 H 2.533140 4.336926 2.477156 0.000000 15 C 3.328844 3.274872 3.847512 3.501914 0.000000 16 H 4.421551 3.296597 4.133972 4.202395 1.120940 17 C 2.740146 3.847343 3.274779 2.191959 1.549299 18 H 3.755009 4.133342 3.296236 2.506383 2.217632 19 C 2.563613 5.238042 4.628049 2.859962 2.413466 20 C 3.441121 4.628179 5.237999 4.379906 1.510999 21 O 4.335292 5.278207 6.283813 5.560477 2.509191 22 O 2.934987 6.283905 5.278069 3.107247 3.624916 23 O 3.062844 5.569415 5.569287 4.085311 2.399649 16 17 18 19 20 16 H 0.000000 17 C 2.217624 0.000000 18 H 2.363242 1.120940 0.000000 19 C 3.168459 1.510987 2.153526 0.000000 20 C 2.153533 2.413454 3.168748 2.285996 0.000000 21 O 2.888016 3.624910 4.333760 3.403893 1.219898 22 O 4.333329 2.509170 2.887800 1.219897 3.403900 23 O 3.127118 2.399637 3.127344 1.398530 1.398531 21 22 23 21 O 0.000000 22 O 4.417488 0.000000 23 O 2.218937 2.218947 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962182 0.9035568 0.6745888 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3994619307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000784 -0.000009 0.000284 Rot= 1.000000 -0.000007 -0.000180 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909103697 A.U. after 12 cycles NFock= 11 Conv=0.28D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=6.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=3.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.57D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.53D-09 Max=7.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033264 -0.000013275 -0.000003509 2 6 0.000031639 0.000009061 -0.000002457 3 6 0.000025043 -0.000015165 0.000021215 4 6 -0.000015869 0.000011435 0.000004031 5 6 -0.000015815 -0.000010417 0.000002648 6 6 0.000025065 0.000014416 0.000019696 7 1 0.000001031 -0.000002494 0.000001547 8 1 0.000026979 -0.000005163 0.000001807 9 1 -0.000016613 -0.000005549 -0.000014885 10 1 -0.000018065 0.000006176 -0.000016357 11 1 0.000028226 0.000004959 0.000001080 12 1 -0.000015917 -0.000007617 0.000006576 13 1 -0.000016513 0.000008401 0.000006640 14 1 0.000000906 0.000002410 0.000001123 15 6 -0.000024465 -0.000006116 0.000035208 16 1 -0.000002019 0.000000109 0.000003457 17 6 -0.000023432 0.000006974 0.000035004 18 1 -0.000002056 -0.000000105 0.000003211 19 6 -0.000058635 0.000018968 0.000008782 20 6 -0.000058921 -0.000015462 0.000007372 21 8 0.000000836 -0.000025933 -0.000027541 22 8 0.000001030 0.000025185 -0.000021302 23 8 0.000094301 -0.000000798 -0.000073347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094301 RMS 0.000023264 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 191 Maximum DWI gradient std dev = 0.131075223 at pt 415 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104230 -0.761887 1.408856 2 6 0 1.104979 0.763523 1.407724 3 6 0 1.192038 1.289114 -0.032002 4 6 0 2.408157 0.670790 -0.665832 5 6 0 2.407712 -0.673277 -0.664749 6 6 0 1.191114 -1.289760 -0.030047 7 1 0 1.219887 2.406801 -0.047393 8 1 0 0.172134 1.155247 1.889666 9 1 0 1.976685 1.152439 1.992025 10 1 0 1.975404 -1.150782 1.993962 11 1 0 0.170875 -1.151963 1.891149 12 1 0 3.196701 1.314323 -1.064586 13 1 0 3.195827 -1.317979 -1.062460 14 1 0 1.218170 -2.407489 -0.043699 15 6 0 -0.023778 0.774151 -0.817037 16 1 0 0.000668 1.180491 -1.861447 17 6 0 -0.024193 -0.775142 -0.816111 18 1 0 0.000419 -1.182757 -1.860020 19 6 0 -1.343404 -1.142770 -0.177723 20 6 0 -1.342588 1.143218 -0.178628 21 8 0 -1.878525 2.209252 0.075263 22 8 0 -1.880227 -2.208232 0.076692 23 8 0 -2.075645 0.000616 0.157212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508065 1.535134 0.000000 4 C 2.838507 2.450818 1.504331 0.000000 5 C 2.450869 2.838425 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504331 7 H 3.489216 2.197938 1.118140 2.192759 3.358413 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175095 2.735391 3.252303 10 H 1.119166 2.183090 3.266693 3.252676 2.735625 11 H 1.120677 2.185255 3.271107 3.855647 3.430043 12 H 3.847986 3.284965 2.255114 1.093133 2.175529 13 H 3.285029 3.847871 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494748 1.536124 2.438823 2.833794 16 H 3.960501 3.475751 2.185871 2.735927 3.265334 17 C 2.494793 2.930523 2.520951 2.833660 2.438740 18 H 3.475785 3.960583 3.297234 3.264801 2.735563 19 C 2.941635 3.484562 3.516213 4.195409 3.811626 20 C 3.483741 2.941304 2.543052 3.811646 4.195322 21 O 4.416216 3.573077 3.207260 4.614296 5.218086 22 O 3.574012 4.417514 4.656400 5.218271 4.614353 23 O 3.501376 3.501739 3.517639 4.607713 4.607629 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271342 2.533055 0.000000 9 H 3.266532 2.511055 1.807453 0.000000 10 H 2.175095 4.170652 2.929238 2.303223 0.000000 11 H 2.179648 4.186069 2.307211 2.929402 1.807456 12 H 3.445852 2.477092 4.230946 3.295075 4.113760 13 H 2.255116 4.336899 4.896388 4.113290 3.295315 14 H 1.118140 4.814292 4.186309 4.170445 2.510932 15 C 2.520921 2.191940 2.740412 3.469263 3.950167 16 H 3.297473 2.506217 3.755115 4.330667 4.919207 17 C 1.536131 3.501917 3.329591 3.950280 3.469295 18 H 2.185865 4.202101 4.422205 4.919047 4.330677 19 C 2.543067 4.380285 3.442649 4.582442 3.966203 20 C 3.515836 2.860095 2.563664 3.966030 4.581666 21 O 4.655841 3.107124 2.933971 4.433224 5.461136 22 O 3.207510 5.560992 4.337287 5.462452 4.433962 23 O 3.517364 4.085599 3.063835 4.595064 4.594603 11 12 13 14 15 11 H 0.000000 12 H 4.896382 0.000000 13 H 4.231040 2.632303 0.000000 14 H 2.533142 4.336897 2.477101 0.000000 15 C 3.328975 3.274836 3.847480 3.501902 0.000000 16 H 4.421684 3.296593 4.133979 4.202395 1.120938 17 C 2.740310 3.847305 3.274735 2.191950 1.549293 18 H 3.755166 4.133321 3.296213 2.506373 2.217631 19 C 2.563855 5.237975 4.627966 2.859919 2.413445 20 C 3.441280 4.628103 5.237926 4.379864 1.510972 21 O 4.335349 5.278074 6.283695 5.560393 2.509143 22 O 2.935128 6.283797 5.277930 3.107131 3.624881 23 O 3.062977 5.569223 5.569085 4.085163 2.399516 16 17 18 19 20 16 H 0.000000 17 C 2.217622 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168438 1.510962 2.153505 0.000000 20 C 2.153510 2.413432 3.168739 2.285988 0.000000 21 O 2.888002 3.624872 4.333760 3.403881 1.219884 22 O 4.333312 2.509125 2.887782 1.219884 3.403889 23 O 3.127006 2.399502 3.127241 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417485 0.000000 23 O 2.218929 2.218937 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962313 0.9035973 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040320669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909126892 A.U. after 8 cycles NFock= 7 Conv=0.46D-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 0.000032157 -0.000001585 0.000009917 2 6 0.000030862 -0.000001748 0.000011165 3 6 0.000006115 -0.000000202 0.000010949 4 6 -0.000002678 0.000000610 -0.000009195 5 6 -0.000002541 0.000000539 -0.000010689 6 6 0.000006694 -0.000000343 0.000008648 7 1 0.000000488 -0.000000015 0.000001041 8 1 0.000003252 -0.000000255 0.000002236 9 1 0.000003421 -0.000000129 -0.000000304 10 1 0.000003646 -0.000000113 -0.000000550 11 1 0.000003465 -0.000000229 0.000002170 12 1 -0.000000829 0.000000118 -0.000001845 13 1 -0.000000808 0.000000068 -0.000002091 14 1 0.000000575 -0.000000028 0.000000664 15 6 0.000000695 0.000000354 0.000020047 16 1 0.000000377 -0.000000269 0.000001488 17 6 0.000000416 0.000000081 0.000019767 18 1 0.000000201 0.000000341 0.000001446 19 6 -0.000007948 0.000000027 0.000001171 20 6 -0.000008390 0.000000783 -0.000000354 21 8 -0.000023829 -0.000000228 -0.000021917 22 8 -0.000022048 0.000001561 -0.000016260 23 8 -0.000023293 0.000000660 -0.000027504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032157 RMS 0.000009934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825566 Magnitude of analytic gradient = 0.0000825142 Magnitude of difference = 0.0000001159 Angle between gradients (degrees)= 0.0749 Pt 23 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172703282 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673278 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047395 8 1 0 0.172140 1.155252 1.889669 9 1 0 1.976690 1.152441 1.992021 10 1 0 1.975406 -1.150780 1.993962 11 1 0 0.170876 -1.151959 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317981 -1.062457 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180490 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177724 20 6 0 -1.342589 1.143217 -0.178628 21 8 0 -1.878524 2.209252 0.075263 22 8 0 -1.880228 -2.208234 0.076688 23 8 0 -2.075644 0.000615 0.157214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266694 3.252676 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847869 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195409 3.811625 20 C 3.483741 2.941305 2.543052 3.811646 4.195321 21 O 4.416215 3.573078 3.207258 4.614295 5.218084 22 O 3.574017 4.417521 4.656401 5.218271 4.614352 23 O 3.501374 3.501741 3.517638 4.607711 4.607627 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170652 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295070 4.113759 13 H 2.255116 4.336899 4.896387 4.113285 3.295312 14 H 1.118140 4.814292 4.186310 4.170443 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329596 3.950281 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442657 4.582446 3.966205 20 C 3.515834 2.860095 2.563669 3.966033 4.581665 21 O 4.655839 3.107123 2.933975 4.433226 5.461135 22 O 3.207510 5.560994 4.337297 5.462459 4.433967 23 O 3.517361 4.085599 3.063840 4.595066 4.594601 11 12 13 14 15 11 H 0.000000 12 H 4.896381 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328976 3.274836 3.847480 3.501902 0.000000 16 H 4.421685 3.296593 4.133980 4.202395 1.120938 17 C 2.740313 3.847305 3.274735 2.191950 1.549292 18 H 3.755169 4.133319 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441279 4.628103 5.237925 4.379862 1.510972 21 O 4.335347 5.278073 6.283693 5.560391 2.509142 22 O 2.935136 6.283797 5.277928 3.107130 3.624881 23 O 3.062976 5.569222 5.569084 4.085160 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888001 3.624872 4.333761 3.403881 1.219884 22 O 4.333311 2.509124 2.887780 1.219884 3.403890 23 O 3.127006 2.399502 3.127243 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035974 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040294917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127152 A.U. after 5 cycles NFock= 4 Conv=0.33D-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 0.000032053 -0.000001595 0.000009959 2 6 0.000030724 -0.000001748 0.000011198 3 6 0.000006229 -0.000000197 0.000010927 4 6 -0.000002488 0.000000625 -0.000009331 5 6 -0.000002315 0.000000486 -0.000010855 6 6 0.000006829 -0.000000357 0.000008614 7 1 0.000000499 -0.000000015 0.000001039 8 1 0.000003212 -0.000000264 0.000002193 9 1 0.000003376 -0.000000129 -0.000000279 10 1 0.000003623 -0.000000119 -0.000000518 11 1 0.000003424 -0.000000227 0.000002137 12 1 -0.000000835 0.000000098 -0.000001859 13 1 -0.000000841 0.000000111 -0.000002092 14 1 0.000000591 -0.000000027 0.000000662 15 6 0.000000800 0.000000359 0.000020042 16 1 0.000000384 -0.000000269 0.000001486 17 6 0.000000503 0.000000068 0.000019766 18 1 0.000000206 0.000000341 0.000001447 19 6 -0.000007854 0.000000010 0.000001268 20 6 -0.000008298 0.000000784 -0.000000269 21 8 -0.000024015 -0.000000230 -0.000021831 22 8 -0.000022186 0.000001607 -0.000016178 23 8 -0.000023621 0.000000689 -0.000027527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032053 RMS 0.000009944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825890 Magnitude of analytic gradient = 0.0000825994 Magnitude of difference = 0.0000000920 Angle between gradients (degrees)= 0.0634 Pt 23 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172736416 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673278 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047396 8 1 0 0.172140 1.155252 1.889669 9 1 0 1.976690 1.152441 1.992021 10 1 0 1.975406 -1.150780 1.993962 11 1 0 0.170876 -1.151959 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317981 -1.062457 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180490 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177724 20 6 0 -1.342589 1.143217 -0.178628 21 8 0 -1.878524 2.209252 0.075263 22 8 0 -1.880228 -2.208234 0.076688 23 8 0 -2.075644 0.000615 0.157214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266694 3.252676 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847868 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195409 3.811625 20 C 3.483740 2.941305 2.543052 3.811646 4.195321 21 O 4.416215 3.573077 3.207258 4.614295 5.218084 22 O 3.574017 4.417521 4.656401 5.218271 4.614352 23 O 3.501374 3.501741 3.517638 4.607711 4.607627 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170652 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295069 4.113759 13 H 2.255116 4.336899 4.896387 4.113285 3.295312 14 H 1.118140 4.814292 4.186310 4.170443 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329596 3.950281 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442658 4.582446 3.966205 20 C 3.515834 2.860095 2.563669 3.966033 4.581665 21 O 4.655839 3.107123 2.933975 4.433226 5.461135 22 O 3.207510 5.560994 4.337297 5.462459 4.433967 23 O 3.517361 4.085599 3.063841 4.595067 4.594601 11 12 13 14 15 11 H 0.000000 12 H 4.896381 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328976 3.274836 3.847480 3.501902 0.000000 16 H 4.421685 3.296593 4.133980 4.202395 1.120938 17 C 2.740313 3.847305 3.274734 2.191950 1.549292 18 H 3.755169 4.133319 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441278 4.628103 5.237925 4.379862 1.510972 21 O 4.335347 5.278073 6.283693 5.560391 2.509142 22 O 2.935136 6.283797 5.277928 3.107130 3.624881 23 O 3.062976 5.569222 5.569083 4.085160 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888001 3.624872 4.333761 3.403881 1.219884 22 O 4.333311 2.509124 2.887780 1.219884 3.403890 23 O 3.127006 2.399502 3.127243 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035974 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040294796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127150 A.U. after 2 cycles NFock= 1 Conv=0.22D-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 0.000032060 -0.000001596 0.000009955 2 6 0.000030718 -0.000001763 0.000011198 3 6 0.000006242 -0.000000198 0.000010913 4 6 -0.000002487 0.000000628 -0.000009332 5 6 -0.000002380 0.000000547 -0.000010825 6 6 0.000006830 -0.000000356 0.000008602 7 1 0.000000500 -0.000000014 0.000001041 8 1 0.000003192 -0.000000263 0.000002196 9 1 0.000003392 -0.000000121 -0.000000262 10 1 0.000003628 -0.000000118 -0.000000515 11 1 0.000003417 -0.000000232 0.000002136 12 1 -0.000000838 0.000000097 -0.000001855 13 1 -0.000000778 0.000000060 -0.000002124 14 1 0.000000591 -0.000000029 0.000000659 15 6 0.000000791 0.000000359 0.000020051 16 1 0.000000383 -0.000000269 0.000001487 17 6 0.000000505 0.000000072 0.000019774 18 1 0.000000204 0.000000342 0.000001446 19 6 -0.000007888 0.000000057 0.000001262 20 6 -0.000008321 0.000000762 -0.000000240 21 8 -0.000024021 -0.000000226 -0.000021875 22 8 -0.000022192 0.000001588 -0.000016166 23 8 -0.000023549 0.000000676 -0.000027526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032060 RMS 0.000009943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825952 Magnitude of analytic gradient = 0.0000825960 Magnitude of difference = 0.0000000616 Angle between gradients (degrees)= 0.0427 Pt 23 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172738804 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104981 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673277 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047395 8 1 0 0.172139 1.155251 1.889669 9 1 0 1.976690 1.152441 1.992022 10 1 0 1.975406 -1.150780 1.993962 11 1 0 0.170877 -1.151960 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317980 -1.062457 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180491 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177723 20 6 0 -1.342589 1.143217 -0.178628 21 8 0 -1.878525 2.209252 0.075262 22 8 0 -1.880228 -2.208234 0.076688 23 8 0 -2.075644 0.000615 0.157215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266693 3.252675 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847869 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195408 3.811625 20 C 3.483741 2.941305 2.543052 3.811646 4.195321 21 O 4.416216 3.573078 3.207259 4.614295 5.218085 22 O 3.574016 4.417520 4.656401 5.218271 4.614352 23 O 3.501374 3.501740 3.517638 4.607711 4.607627 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170652 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295070 4.113758 13 H 2.255116 4.336899 4.896387 4.113285 3.295312 14 H 1.118140 4.814292 4.186310 4.170444 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329595 3.950281 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442657 4.582446 3.966205 20 C 3.515834 2.860095 2.563668 3.966032 4.581666 21 O 4.655839 3.107123 2.933976 4.433226 5.461136 22 O 3.207510 5.560994 4.337296 5.462458 4.433967 23 O 3.517361 4.085598 3.063839 4.595066 4.594601 11 12 13 14 15 11 H 0.000000 12 H 4.896381 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328976 3.274836 3.847479 3.501902 0.000000 16 H 4.421685 3.296593 4.133979 4.202395 1.120938 17 C 2.740313 3.847305 3.274735 2.191950 1.549292 18 H 3.755169 4.133319 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441279 4.628103 5.237925 4.379863 1.510972 21 O 4.335349 5.278073 6.283694 5.560391 2.509142 22 O 2.935136 6.283797 5.277928 3.107130 3.624881 23 O 3.062976 5.569222 5.569083 4.085160 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888001 3.624872 4.333760 3.403881 1.219884 22 O 4.333311 2.509124 2.887780 1.219884 3.403890 23 O 3.127006 2.399502 3.127243 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035974 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040294109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127173 A.U. after 4 cycles NFock= 3 Conv=0.25D-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 0.000032054 -0.000001598 0.000009954 2 6 0.000030719 -0.000001764 0.000011193 3 6 0.000006232 -0.000000201 0.000010915 4 6 -0.000002526 0.000000597 -0.000009321 5 6 -0.000002351 0.000000526 -0.000010827 6 6 0.000006828 -0.000000356 0.000008610 7 1 0.000000500 -0.000000014 0.000001038 8 1 0.000003196 -0.000000258 0.000002202 9 1 0.000003399 -0.000000123 -0.000000267 10 1 0.000003626 -0.000000119 -0.000000516 11 1 0.000003417 -0.000000228 0.000002137 12 1 -0.000000800 0.000000128 -0.000001877 13 1 -0.000000801 0.000000078 -0.000002110 14 1 0.000000590 -0.000000029 0.000000662 15 6 0.000000791 0.000000359 0.000020046 16 1 0.000000382 -0.000000269 0.000001488 17 6 0.000000508 0.000000072 0.000019771 18 1 0.000000207 0.000000341 0.000001446 19 6 -0.000007867 0.000000048 0.000001284 20 6 -0.000008326 0.000000781 -0.000000292 21 8 -0.000023999 -0.000000239 -0.000021813 22 8 -0.000022188 0.000001589 -0.000016173 23 8 -0.000023592 0.000000679 -0.000027550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032054 RMS 0.000009942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825938 Magnitude of analytic gradient = 0.0000825884 Magnitude of difference = 0.0000000626 Angle between gradients (degrees)= 0.0433 Pt 23 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172736697 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673278 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047396 8 1 0 0.172140 1.155252 1.889669 9 1 0 1.976690 1.152441 1.992021 10 1 0 1.975406 -1.150780 1.993962 11 1 0 0.170876 -1.151959 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317981 -1.062457 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180490 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177724 20 6 0 -1.342589 1.143217 -0.178628 21 8 0 -1.878524 2.209252 0.075263 22 8 0 -1.880228 -2.208234 0.076688 23 8 0 -2.075644 0.000615 0.157214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266694 3.252676 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847868 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195409 3.811625 20 C 3.483741 2.941305 2.543052 3.811646 4.195321 21 O 4.416215 3.573077 3.207258 4.614295 5.218084 22 O 3.574017 4.417521 4.656401 5.218271 4.614352 23 O 3.501374 3.501741 3.517638 4.607711 4.607627 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170652 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295069 4.113759 13 H 2.255116 4.336899 4.896387 4.113285 3.295312 14 H 1.118140 4.814292 4.186310 4.170443 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329596 3.950281 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442658 4.582446 3.966205 20 C 3.515834 2.860095 2.563669 3.966033 4.581665 21 O 4.655839 3.107123 2.933975 4.433226 5.461135 22 O 3.207510 5.560994 4.337297 5.462459 4.433967 23 O 3.517361 4.085599 3.063841 4.595066 4.594601 11 12 13 14 15 11 H 0.000000 12 H 4.896381 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328976 3.274836 3.847480 3.501902 0.000000 16 H 4.421685 3.296593 4.133980 4.202395 1.120938 17 C 2.740313 3.847305 3.274735 2.191950 1.549292 18 H 3.755169 4.133319 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441279 4.628103 5.237925 4.379862 1.510972 21 O 4.335347 5.278073 6.283693 5.560391 2.509142 22 O 2.935136 6.283797 5.277928 3.107130 3.624881 23 O 3.062976 5.569222 5.569083 4.085160 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888001 3.624872 4.333761 3.403881 1.219884 22 O 4.333311 2.509124 2.887780 1.219884 3.403890 23 O 3.127006 2.399502 3.127243 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035974 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040292561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127153 A.U. after 4 cycles NFock= 3 Conv=0.23D-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 0.000032053 -0.000001592 0.000009955 2 6 0.000030721 -0.000001759 0.000011195 3 6 0.000006237 -0.000000198 0.000010912 4 6 -0.000002484 0.000000628 -0.000009330 5 6 -0.000002361 0.000000527 -0.000010836 6 6 0.000006828 -0.000000357 0.000008607 7 1 0.000000500 -0.000000015 0.000001039 8 1 0.000003196 -0.000000260 0.000002198 9 1 0.000003393 -0.000000123 -0.000000266 10 1 0.000003628 -0.000000119 -0.000000514 11 1 0.000003415 -0.000000229 0.000002138 12 1 -0.000000838 0.000000096 -0.000001856 13 1 -0.000000798 0.000000074 -0.000002114 14 1 0.000000591 -0.000000029 0.000000661 15 6 0.000000790 0.000000356 0.000020045 16 1 0.000000383 -0.000000269 0.000001487 17 6 0.000000503 0.000000072 0.000019770 18 1 0.000000206 0.000000341 0.000001446 19 6 -0.000007880 0.000000054 0.000001265 20 6 -0.000008321 0.000000757 -0.000000264 21 8 -0.000024014 -0.000000224 -0.000021834 22 8 -0.000022192 0.000001589 -0.000016171 23 8 -0.000023558 0.000000679 -0.000027534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032053 RMS 0.000009942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825919 Magnitude of analytic gradient = 0.0000825846 Magnitude of difference = 0.0000000252 Angle between gradients (degrees)= 0.0167 Pt 23 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172739235 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673278 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047396 8 1 0 0.172140 1.155252 1.889669 9 1 0 1.976690 1.152441 1.992021 10 1 0 1.975406 -1.150780 1.993962 11 1 0 0.170876 -1.151959 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317981 -1.062457 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180490 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177724 20 6 0 -1.342589 1.143217 -0.178628 21 8 0 -1.878524 2.209252 0.075263 22 8 0 -1.880228 -2.208234 0.076688 23 8 0 -2.075644 0.000615 0.157214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266694 3.252676 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847868 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195409 3.811625 20 C 3.483741 2.941305 2.543052 3.811646 4.195321 21 O 4.416215 3.573078 3.207258 4.614295 5.218084 22 O 3.574017 4.417521 4.656401 5.218271 4.614352 23 O 3.501374 3.501741 3.517638 4.607711 4.607627 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170652 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295069 4.113759 13 H 2.255116 4.336899 4.896387 4.113285 3.295312 14 H 1.118140 4.814292 4.186310 4.170443 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329596 3.950281 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442658 4.582446 3.966205 20 C 3.515834 2.860095 2.563669 3.966033 4.581665 21 O 4.655839 3.107123 2.933975 4.433226 5.461135 22 O 3.207510 5.560994 4.337297 5.462459 4.433967 23 O 3.517361 4.085599 3.063840 4.595066 4.594601 11 12 13 14 15 11 H 0.000000 12 H 4.896381 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328976 3.274836 3.847479 3.501902 0.000000 16 H 4.421685 3.296593 4.133980 4.202395 1.120938 17 C 2.740313 3.847305 3.274734 2.191950 1.549292 18 H 3.755169 4.133319 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441279 4.628103 5.237925 4.379862 1.510972 21 O 4.335347 5.278073 6.283693 5.560391 2.509142 22 O 2.935136 6.283797 5.277928 3.107130 3.624881 23 O 3.062976 5.569222 5.569083 4.085160 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888001 3.624872 4.333761 3.403881 1.219884 22 O 4.333311 2.509124 2.887780 1.219884 3.403890 23 O 3.127006 2.399502 3.127243 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035974 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040292398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127157 A.U. after 2 cycles NFock= 1 Conv=0.32D-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 0.000032052 -0.000001595 0.000009954 2 6 0.000030718 -0.000001762 0.000011193 3 6 0.000006237 -0.000000200 0.000010910 4 6 -0.000002522 0.000000601 -0.000009333 5 6 -0.000002378 0.000000552 -0.000010805 6 6 0.000006830 -0.000000355 0.000008604 7 1 0.000000500 -0.000000014 0.000001039 8 1 0.000003195 -0.000000260 0.000002198 9 1 0.000003395 -0.000000122 -0.000000265 10 1 0.000003626 -0.000000118 -0.000000514 11 1 0.000003415 -0.000000230 0.000002136 12 1 -0.000000811 0.000000120 -0.000001872 13 1 -0.000000771 0.000000054 -0.000002124 14 1 0.000000590 -0.000000030 0.000000661 15 6 0.000000791 0.000000358 0.000020048 16 1 0.000000382 -0.000000270 0.000001487 17 6 0.000000509 0.000000072 0.000019774 18 1 0.000000204 0.000000341 0.000001446 19 6 -0.000007876 0.000000051 0.000001273 20 6 -0.000008331 0.000000770 -0.000000285 21 8 -0.000023982 -0.000000231 -0.000021785 22 8 -0.000022175 0.000001589 -0.000016142 23 8 -0.000023600 0.000000678 -0.000027597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032052 RMS 0.000009942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825842 Magnitude of analytic gradient = 0.0000825837 Magnitude of difference = 0.0000000990 Angle between gradients (degrees)= 0.0687 Pt 23 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172738764 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673278 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047396 8 1 0 0.172140 1.155252 1.889669 9 1 0 1.976690 1.152441 1.992021 10 1 0 1.975405 -1.150780 1.993962 11 1 0 0.170876 -1.151959 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317981 -1.062457 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180490 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177724 20 6 0 -1.342589 1.143217 -0.178628 21 8 0 -1.878524 2.209252 0.075264 22 8 0 -1.880228 -2.208234 0.076689 23 8 0 -2.075645 0.000615 0.157213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266694 3.252676 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847868 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195409 3.811625 20 C 3.483740 2.941305 2.543052 3.811646 4.195321 21 O 4.416214 3.573076 3.207258 4.614294 5.218084 22 O 3.574016 4.417520 4.656401 5.218270 4.614351 23 O 3.501375 3.501742 3.517638 4.607712 4.607628 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170653 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295069 4.113759 13 H 2.255116 4.336899 4.896387 4.113284 3.295312 14 H 1.118140 4.814292 4.186311 4.170443 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329596 3.950281 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442658 4.582447 3.966205 20 C 3.515834 2.860095 2.563669 3.966033 4.581665 21 O 4.655838 3.107122 2.933973 4.433225 5.461134 22 O 3.207509 5.560994 4.337297 5.462458 4.433966 23 O 3.517362 4.085599 3.063842 4.595068 4.594602 11 12 13 14 15 11 H 0.000000 12 H 4.896381 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328975 3.274836 3.847480 3.501902 0.000000 16 H 4.421685 3.296593 4.133980 4.202395 1.120938 17 C 2.740313 3.847305 3.274735 2.191950 1.549292 18 H 3.755169 4.133318 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441278 4.628103 5.237925 4.379862 1.510972 21 O 4.335346 5.278073 6.283693 5.560391 2.509142 22 O 2.935136 6.283796 5.277928 3.107129 3.624881 23 O 3.062977 5.569222 5.569084 4.085160 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888002 3.624872 4.333761 3.403881 1.219884 22 O 4.333311 2.509124 2.887781 1.219884 3.403890 23 O 3.127005 2.399502 3.127243 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035974 0.6746094 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040302633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127117 A.U. after 4 cycles NFock= 3 Conv=0.47D-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 0.000032053 -0.000001591 0.000009955 2 6 0.000030718 -0.000001758 0.000011192 3 6 0.000006235 -0.000000198 0.000010913 4 6 -0.000002502 0.000000608 -0.000009313 5 6 -0.000002347 0.000000510 -0.000010852 6 6 0.000006826 -0.000000357 0.000008609 7 1 0.000000500 -0.000000014 0.000001038 8 1 0.000003195 -0.000000260 0.000002198 9 1 0.000003394 -0.000000122 -0.000000266 10 1 0.000003628 -0.000000119 -0.000000516 11 1 0.000003416 -0.000000230 0.000002138 12 1 -0.000000814 0.000000115 -0.000001866 13 1 -0.000000818 0.000000090 -0.000002106 14 1 0.000000590 -0.000000028 0.000000662 15 6 0.000000787 0.000000355 0.000020043 16 1 0.000000383 -0.000000269 0.000001487 17 6 0.000000500 0.000000074 0.000019767 18 1 0.000000207 0.000000341 0.000001446 19 6 -0.000007880 0.000000066 0.000001268 20 6 -0.000008311 0.000000748 -0.000000247 21 8 -0.000024032 -0.000000222 -0.000021863 22 8 -0.000022205 0.000001582 -0.000016190 23 8 -0.000023523 0.000000677 -0.000027497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032053 RMS 0.000009941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825837 Magnitude of analytic gradient = 0.0000825783 Magnitude of difference = 0.0000001107 Angle between gradients (degrees)= 0.0767 Pt 23 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172743522 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673278 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047396 8 1 0 0.172140 1.155252 1.889669 9 1 0 1.976690 1.152441 1.992021 10 1 0 1.975406 -1.150780 1.993962 11 1 0 0.170876 -1.151959 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317981 -1.062457 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180490 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177724 20 6 0 -1.342589 1.143217 -0.178628 21 8 0 -1.878524 2.209252 0.075263 22 8 0 -1.880228 -2.208234 0.076688 23 8 0 -2.075644 0.000615 0.157215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266694 3.252675 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847869 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195409 3.811625 20 C 3.483741 2.941305 2.543052 3.811646 4.195321 21 O 4.416215 3.573078 3.207258 4.614295 5.218084 22 O 3.574017 4.417521 4.656401 5.218271 4.614352 23 O 3.501374 3.501741 3.517638 4.607711 4.607627 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170652 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295069 4.113759 13 H 2.255116 4.336899 4.896387 4.113285 3.295312 14 H 1.118140 4.814292 4.186310 4.170443 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329596 3.950281 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442658 4.582446 3.966205 20 C 3.515834 2.860095 2.563669 3.966033 4.581665 21 O 4.655839 3.107123 2.933975 4.433226 5.461135 22 O 3.207510 5.560994 4.337297 5.462459 4.433967 23 O 3.517361 4.085599 3.063840 4.595066 4.594601 11 12 13 14 15 11 H 0.000000 12 H 4.896381 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328976 3.274836 3.847480 3.501902 0.000000 16 H 4.421685 3.296593 4.133980 4.202395 1.120938 17 C 2.740313 3.847305 3.274735 2.191950 1.549292 18 H 3.755169 4.133319 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441279 4.628103 5.237925 4.379862 1.510972 21 O 4.335347 5.278073 6.283694 5.560391 2.509142 22 O 2.935137 6.283797 5.277928 3.107130 3.624881 23 O 3.062976 5.569222 5.569083 4.085160 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888001 3.624872 4.333761 3.403881 1.219884 22 O 4.333311 2.509124 2.887780 1.219884 3.403890 23 O 3.127006 2.399502 3.127243 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035974 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040288565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127161 A.U. after 4 cycles NFock= 3 Conv=0.50D-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 0.000032050 -0.000001595 0.000009953 2 6 0.000030717 -0.000001761 0.000011193 3 6 0.000006238 -0.000000198 0.000010908 4 6 -0.000002496 0.000000623 -0.000009335 5 6 -0.000002316 0.000000489 -0.000010848 6 6 0.000006831 -0.000000357 0.000008604 7 1 0.000000500 -0.000000015 0.000001039 8 1 0.000003196 -0.000000260 0.000002199 9 1 0.000003395 -0.000000122 -0.000000266 10 1 0.000003626 -0.000000118 -0.000000516 11 1 0.000003417 -0.000000229 0.000002136 12 1 -0.000000829 0.000000103 -0.000001861 13 1 -0.000000841 0.000000111 -0.000002090 14 1 0.000000590 -0.000000027 0.000000661 15 6 0.000000795 0.000000361 0.000020052 16 1 0.000000381 -0.000000269 0.000001488 17 6 0.000000512 0.000000070 0.000019776 18 1 0.000000204 0.000000341 0.000001446 19 6 -0.000007865 0.000000035 0.000001283 20 6 -0.000008316 0.000000786 -0.000000253 21 8 -0.000024000 -0.000000241 -0.000021836 22 8 -0.000022187 0.000001596 -0.000016174 23 8 -0.000023602 0.000000678 -0.000027559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032050 RMS 0.000009944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825818 Magnitude of analytic gradient = 0.0000826004 Magnitude of difference = 0.0000000574 Angle between gradients (degrees)= 0.0377 Pt 23 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172738113 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673278 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047396 8 1 0 0.172140 1.155252 1.889669 9 1 0 1.976690 1.152441 1.992021 10 1 0 1.975406 -1.150780 1.993962 11 1 0 0.170876 -1.151959 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317981 -1.062457 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180490 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177724 20 6 0 -1.342589 1.143217 -0.178628 21 8 0 -1.878524 2.209252 0.075263 22 8 0 -1.880228 -2.208234 0.076688 23 8 0 -2.075644 0.000615 0.157214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266694 3.252676 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847868 3.445859 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195409 3.811625 20 C 3.483740 2.941305 2.543052 3.811646 4.195321 21 O 4.416215 3.573077 3.207258 4.614295 5.218084 22 O 3.574016 4.417521 4.656401 5.218271 4.614352 23 O 3.501374 3.501741 3.517638 4.607712 4.607627 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170653 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295069 4.113759 13 H 2.255116 4.336899 4.896387 4.113285 3.295312 14 H 1.118140 4.814292 4.186310 4.170443 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329596 3.950281 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442658 4.582446 3.966205 20 C 3.515834 2.860095 2.563669 3.966033 4.581665 21 O 4.655839 3.107123 2.933975 4.433226 5.461135 22 O 3.207510 5.560994 4.337297 5.462459 4.433967 23 O 3.517361 4.085599 3.063841 4.595067 4.594601 11 12 13 14 15 11 H 0.000000 12 H 4.896381 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328976 3.274836 3.847479 3.501902 0.000000 16 H 4.421685 3.296593 4.133980 4.202395 1.120938 17 C 2.740313 3.847305 3.274734 2.191950 1.549292 18 H 3.755169 4.133318 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441278 4.628103 5.237925 4.379862 1.510972 21 O 4.335347 5.278073 6.283693 5.560391 2.509142 22 O 2.935136 6.283797 5.277928 3.107130 3.624881 23 O 3.062976 5.569222 5.569083 4.085160 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888001 3.624872 4.333761 3.403881 1.219884 22 O 4.333311 2.509124 2.887780 1.219884 3.403890 23 O 3.127006 2.399502 3.127243 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035974 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040297983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127148 A.U. after 2 cycles NFock= 1 Conv=0.78D-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 0.000032063 -0.000001594 0.000009955 2 6 0.000030717 -0.000001761 0.000011195 3 6 0.000006236 -0.000000201 0.000010921 4 6 -0.000002529 0.000000580 -0.000009291 5 6 -0.000002414 0.000000574 -0.000010827 6 6 0.000006824 -0.000000354 0.000008609 7 1 0.000000500 -0.000000012 0.000001040 8 1 0.000003192 -0.000000263 0.000002198 9 1 0.000003393 -0.000000120 -0.000000264 10 1 0.000003633 -0.000000117 -0.000000519 11 1 0.000003419 -0.000000233 0.000002141 12 1 -0.000000786 0.000000140 -0.000001881 13 1 -0.000000753 0.000000037 -0.000002142 14 1 0.000000590 -0.000000031 0.000000660 15 6 0.000000789 0.000000357 0.000020044 16 1 0.000000386 -0.000000269 0.000001488 17 6 0.000000500 0.000000072 0.000019770 18 1 0.000000206 0.000000341 0.000001447 19 6 -0.000007872 0.000000054 0.000001282 20 6 -0.000008301 0.000000764 -0.000000229 21 8 -0.000024070 -0.000000232 -0.000021949 22 8 -0.000022236 0.000001591 -0.000016249 23 8 -0.000023487 0.000000678 -0.000027399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032063 RMS 0.000009943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825932 Magnitude of analytic gradient = 0.0000825916 Magnitude of difference = 0.0000002386 Angle between gradients (degrees)= 0.1655 Pt 23 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.172735982 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763525 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673277 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047395 8 1 0 0.172139 1.155251 1.889669 9 1 0 1.976690 1.152441 1.992022 10 1 0 1.975407 -1.150780 1.993962 11 1 0 0.170877 -1.151960 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317980 -1.062458 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180491 -1.861447 17 6 0 -0.024194 -0.775142 -0.816110 18 1 0 0.000420 -1.182758 -1.860019 19 6 0 -1.343404 -1.142770 -0.177723 20 6 0 -1.342588 1.143217 -0.178627 21 8 0 -1.878526 2.209252 0.075260 22 8 0 -1.880229 -2.208234 0.076686 23 8 0 -2.075643 0.000615 0.157218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252300 10 H 1.119166 2.183090 3.266693 3.252675 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847869 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930524 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297234 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195408 3.811625 20 C 3.483741 2.941305 2.543052 3.811646 4.195321 21 O 4.416218 3.573080 3.207260 4.614296 5.218085 22 O 3.574018 4.417522 4.656402 5.218271 4.614352 23 O 3.501372 3.501738 3.517636 4.607711 4.607626 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170652 2.929237 2.303222 0.000000 11 H 2.179649 4.186069 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295070 4.113758 13 H 2.255116 4.336899 4.896387 4.113286 3.295312 14 H 1.118140 4.814292 4.186310 4.170444 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329595 3.950281 3.469295 18 H 2.185865 4.202100 4.422209 4.919046 4.330677 19 C 2.543067 4.380285 3.442656 4.582446 3.966205 20 C 3.515834 2.860095 2.563668 3.966032 4.581666 21 O 4.655840 3.107124 2.933978 4.433228 5.461138 22 O 3.207511 5.560994 4.337298 5.462460 4.433969 23 O 3.517360 4.085597 3.063836 4.595063 4.594599 11 12 13 14 15 11 H 0.000000 12 H 4.896380 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328976 3.274836 3.847479 3.501902 0.000000 16 H 4.421685 3.296593 4.133979 4.202395 1.120938 17 C 2.740313 3.847305 3.274734 2.191950 1.549292 18 H 3.755169 4.133319 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441280 4.628103 5.237925 4.379863 1.510972 21 O 4.335350 5.278074 6.283694 5.560392 2.509142 22 O 2.935139 6.283797 5.277929 3.107131 3.624881 23 O 3.062974 5.569221 5.569083 4.085159 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888000 3.624872 4.333760 3.403881 1.219884 22 O 4.333310 2.509124 2.887779 1.219884 3.403890 23 O 3.127007 2.399502 3.127244 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035973 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040268646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127249 A.U. after 5 cycles NFock= 4 Conv=0.36D-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 0.000032055 -0.000001600 0.000009954 2 6 0.000030724 -0.000001767 0.000011195 3 6 0.000006236 -0.000000203 0.000010908 4 6 -0.000002556 0.000000576 -0.000009319 5 6 -0.000002359 0.000000535 -0.000010814 6 6 0.000006837 -0.000000354 0.000008603 7 1 0.000000500 -0.000000013 0.000001039 8 1 0.000003196 -0.000000257 0.000002200 9 1 0.000003400 -0.000000123 -0.000000265 10 1 0.000003621 -0.000000119 -0.000000514 11 1 0.000003417 -0.000000227 0.000002132 12 1 -0.000000774 0.000000149 -0.000001890 13 1 -0.000000791 0.000000071 -0.000002112 14 1 0.000000590 -0.000000030 0.000000661 15 6 0.000000797 0.000000364 0.000020056 16 1 0.000000379 -0.000000269 0.000001487 17 6 0.000000518 0.000000068 0.000019778 18 1 0.000000205 0.000000341 0.000001446 19 6 -0.000007876 0.000000015 0.000001269 20 6 -0.000008338 0.000000814 -0.000000295 21 8 -0.000023957 -0.000000254 -0.000021774 22 8 -0.000022150 0.000001606 -0.000016125 23 8 -0.000023672 0.000000677 -0.000027622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032055 RMS 0.000009944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825976 Magnitude of analytic gradient = 0.0000826008 Magnitude of difference = 0.0000002442 Angle between gradients (degrees)= 0.1694 Pt 23 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172728957 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673278 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047396 8 1 0 0.172140 1.155252 1.889669 9 1 0 1.976690 1.152441 1.992021 10 1 0 1.975406 -1.150780 1.993962 11 1 0 0.170876 -1.151959 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317981 -1.062457 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180490 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177724 20 6 0 -1.342589 1.143217 -0.178628 21 8 0 -1.878524 2.209252 0.075263 22 8 0 -1.880228 -2.208234 0.076688 23 8 0 -2.075644 0.000615 0.157214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266694 3.252676 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847868 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195409 3.811625 20 C 3.483740 2.941305 2.543052 3.811646 4.195321 21 O 4.416215 3.573077 3.207258 4.614295 5.218084 22 O 3.574017 4.417521 4.656401 5.218271 4.614352 23 O 3.501374 3.501741 3.517638 4.607712 4.607627 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170652 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295069 4.113759 13 H 2.255116 4.336899 4.896387 4.113285 3.295312 14 H 1.118140 4.814292 4.186310 4.170443 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329596 3.950281 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442658 4.582446 3.966205 20 C 3.515834 2.860095 2.563669 3.966033 4.581665 21 O 4.655839 3.107123 2.933975 4.433226 5.461135 22 O 3.207510 5.560994 4.337297 5.462459 4.433967 23 O 3.517361 4.085599 3.063841 4.595066 4.594601 11 12 13 14 15 11 H 0.000000 12 H 4.896381 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328976 3.274836 3.847480 3.501902 0.000000 16 H 4.421685 3.296593 4.133980 4.202395 1.120938 17 C 2.740313 3.847305 3.274734 2.191950 1.549292 18 H 3.755169 4.133319 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441279 4.628103 5.237925 4.379862 1.510972 21 O 4.335347 5.278073 6.283693 5.560391 2.509142 22 O 2.935136 6.283797 5.277928 3.107130 3.624881 23 O 3.062976 5.569222 5.569083 4.085160 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888001 3.624872 4.333761 3.403881 1.219884 22 O 4.333311 2.509124 2.887780 1.219884 3.403890 23 O 3.127006 2.399502 3.127243 1.398460 1.398464 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035974 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040290055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127153 A.U. after 5 cycles NFock= 4 Conv=0.35D-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 0.000032054 -0.000001592 0.000009956 2 6 0.000030722 -0.000001759 0.000011196 3 6 0.000006236 -0.000000197 0.000010915 4 6 -0.000002485 0.000000629 -0.000009336 5 6 -0.000002369 0.000000539 -0.000010827 6 6 0.000006827 -0.000000358 0.000008607 7 1 0.000000500 -0.000000014 0.000001039 8 1 0.000003197 -0.000000260 0.000002198 9 1 0.000003393 -0.000000123 -0.000000267 10 1 0.000003631 -0.000000120 -0.000000513 11 1 0.000003414 -0.000000230 0.000002138 12 1 -0.000000841 0.000000094 -0.000001854 13 1 -0.000000785 0.000000064 -0.000002120 14 1 0.000000591 -0.000000029 0.000000661 15 6 0.000000783 0.000000352 0.000020043 16 1 0.000000384 -0.000000270 0.000001487 17 6 0.000000497 0.000000077 0.000019769 18 1 0.000000206 0.000000341 0.000001446 19 6 -0.000007887 0.000000089 0.000001260 20 6 -0.000008331 0.000000723 -0.000000278 21 8 -0.000024021 -0.000000206 -0.000021820 22 8 -0.000022201 0.000001573 -0.000016160 23 8 -0.000023515 0.000000677 -0.000027542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032054 RMS 0.000009941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825968 Magnitude of analytic gradient = 0.0000825758 Magnitude of difference = 0.0000000949 Angle between gradients (degrees)= 0.0642 Pt 23 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172739813 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673278 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047396 8 1 0 0.172140 1.155252 1.889669 9 1 0 1.976690 1.152441 1.992021 10 1 0 1.975406 -1.150780 1.993962 11 1 0 0.170876 -1.151959 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317981 -1.062457 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180490 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177724 20 6 0 -1.342589 1.143217 -0.178628 21 8 0 -1.878524 2.209252 0.075263 22 8 0 -1.880228 -2.208234 0.076688 23 8 0 -2.075644 0.000615 0.157214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266694 3.252676 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847868 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195409 3.811625 20 C 3.483741 2.941305 2.543052 3.811646 4.195321 21 O 4.416215 3.573078 3.207258 4.614295 5.218084 22 O 3.574017 4.417521 4.656401 5.218271 4.614352 23 O 3.501374 3.501741 3.517638 4.607711 4.607627 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170652 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295069 4.113759 13 H 2.255116 4.336899 4.896387 4.113285 3.295312 14 H 1.118140 4.814292 4.186310 4.170443 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329596 3.950281 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442658 4.582446 3.966205 20 C 3.515834 2.860095 2.563669 3.966033 4.581665 21 O 4.655839 3.107123 2.933975 4.433226 5.461135 22 O 3.207510 5.560994 4.337297 5.462459 4.433967 23 O 3.517361 4.085599 3.063840 4.595066 4.594601 11 12 13 14 15 11 H 0.000000 12 H 4.896381 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328976 3.274836 3.847479 3.501902 0.000000 16 H 4.421685 3.296593 4.133980 4.202395 1.120938 17 C 2.740313 3.847305 3.274734 2.191950 1.549292 18 H 3.755169 4.133319 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441279 4.628103 5.237925 4.379862 1.510972 21 O 4.335347 5.278073 6.283693 5.560391 2.509142 22 O 2.935136 6.283797 5.277928 3.107130 3.624881 23 O 3.062976 5.569222 5.569083 4.085160 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888001 3.624872 4.333761 3.403881 1.219884 22 O 4.333311 2.509124 2.887780 1.219884 3.403890 23 O 3.127006 2.399502 3.127243 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035974 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040291334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127156 A.U. after 2 cycles NFock= 1 Conv=0.29D-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 0.000032050 -0.000001594 0.000009952 2 6 0.000030717 -0.000001760 0.000011191 3 6 0.000006240 -0.000000201 0.000010905 4 6 -0.000002528 0.000000591 -0.000009318 5 6 -0.000002383 0.000000551 -0.000010814 6 6 0.000006831 -0.000000354 0.000008603 7 1 0.000000500 -0.000000013 0.000001039 8 1 0.000003195 -0.000000259 0.000002197 9 1 0.000003394 -0.000000122 -0.000000265 10 1 0.000003625 -0.000000118 -0.000000514 11 1 0.000003415 -0.000000229 0.000002135 12 1 -0.000000798 0.000000128 -0.000001877 13 1 -0.000000772 0.000000054 -0.000002124 14 1 0.000000590 -0.000000030 0.000000661 15 6 0.000000793 0.000000358 0.000020050 16 1 0.000000379 -0.000000269 0.000001487 17 6 0.000000510 0.000000073 0.000019774 18 1 0.000000203 0.000000341 0.000001446 19 6 -0.000007867 0.000000053 0.000001302 20 6 -0.000008312 0.000000768 -0.000000237 21 8 -0.000023990 -0.000000228 -0.000021820 22 8 -0.000022176 0.000001584 -0.000016168 23 8 -0.000023615 0.000000677 -0.000027604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032050 RMS 0.000009944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825784 Magnitude of analytic gradient = 0.0000826025 Magnitude of difference = 0.0000000983 Angle between gradients (degrees)= 0.0661 Pt 23 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172734272 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673278 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047396 8 1 0 0.172140 1.155252 1.889669 9 1 0 1.976690 1.152441 1.992021 10 1 0 1.975405 -1.150780 1.993962 11 1 0 0.170876 -1.151959 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317981 -1.062457 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180490 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177724 20 6 0 -1.342589 1.143217 -0.178628 21 8 0 -1.878524 2.209252 0.075264 22 8 0 -1.880228 -2.208234 0.076688 23 8 0 -2.075645 0.000615 0.157213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266694 3.252676 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847868 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195409 3.811625 20 C 3.483740 2.941305 2.543052 3.811646 4.195321 21 O 4.416214 3.573077 3.207258 4.614295 5.218084 22 O 3.574016 4.417520 4.656401 5.218270 4.614351 23 O 3.501375 3.501742 3.517638 4.607712 4.607628 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170653 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295069 4.113759 13 H 2.255116 4.336899 4.896387 4.113285 3.295312 14 H 1.118140 4.814292 4.186311 4.170443 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329596 3.950281 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442658 4.582446 3.966205 20 C 3.515834 2.860095 2.563669 3.966033 4.581665 21 O 4.655839 3.107123 2.933974 4.433225 5.461134 22 O 3.207510 5.560994 4.337297 5.462458 4.433966 23 O 3.517362 4.085599 3.063841 4.595067 4.594602 11 12 13 14 15 11 H 0.000000 12 H 4.896381 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328975 3.274836 3.847480 3.501902 0.000000 16 H 4.421684 3.296593 4.133980 4.202395 1.120938 17 C 2.740313 3.847305 3.274735 2.191950 1.549292 18 H 3.755169 4.133318 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441278 4.628103 5.237925 4.379862 1.510972 21 O 4.335346 5.278073 6.283693 5.560391 2.509142 22 O 2.935136 6.283797 5.277928 3.107129 3.624881 23 O 3.062977 5.569222 5.569084 4.085160 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888002 3.624872 4.333761 3.403881 1.219884 22 O 4.333311 2.509124 2.887780 1.219884 3.403890 23 O 3.127006 2.399502 3.127243 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035974 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040301662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127129 A.U. after 4 cycles NFock= 3 Conv=0.36D-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 0.000032055 -0.000001592 0.000009957 2 6 0.000030721 -0.000001759 0.000011195 3 6 0.000006233 -0.000000199 0.000010918 4 6 -0.000002491 0.000000621 -0.000009328 5 6 -0.000002353 0.000000521 -0.000010839 6 6 0.000006825 -0.000000357 0.000008611 7 1 0.000000500 -0.000000014 0.000001039 8 1 0.000003196 -0.000000260 0.000002200 9 1 0.000003396 -0.000000122 -0.000000267 10 1 0.000003630 -0.000000119 -0.000000516 11 1 0.000003416 -0.000000230 0.000002139 12 1 -0.000000829 0.000000104 -0.000001860 13 1 -0.000000805 0.000000081 -0.000002111 14 1 0.000000590 -0.000000029 0.000000661 15 6 0.000000787 0.000000356 0.000020046 16 1 0.000000386 -0.000000269 0.000001488 17 6 0.000000500 0.000000073 0.000019771 18 1 0.000000207 0.000000341 0.000001447 19 6 -0.000007886 0.000000059 0.000001242 20 6 -0.000008329 0.000000755 -0.000000287 21 8 -0.000024027 -0.000000228 -0.000021838 22 8 -0.000022208 0.000001590 -0.000016172 23 8 -0.000023514 0.000000678 -0.000027497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032055 RMS 0.000009941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825951 Magnitude of analytic gradient = 0.0000825726 Magnitude of difference = 0.0000001029 Angle between gradients (degrees)= 0.0697 Pt 23 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172742183 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673278 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047396 8 1 0 0.172140 1.155252 1.889669 9 1 0 1.976690 1.152441 1.992021 10 1 0 1.975406 -1.150780 1.993962 11 1 0 0.170876 -1.151959 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317981 -1.062457 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180490 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177724 20 6 0 -1.342589 1.143217 -0.178628 21 8 0 -1.878524 2.209252 0.075263 22 8 0 -1.880228 -2.208234 0.076688 23 8 0 -2.075644 0.000615 0.157214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266694 3.252676 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847868 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195409 3.811625 20 C 3.483741 2.941305 2.543052 3.811646 4.195321 21 O 4.416215 3.573078 3.207258 4.614295 5.218084 22 O 3.574017 4.417521 4.656401 5.218271 4.614352 23 O 3.501374 3.501741 3.517638 4.607711 4.607627 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170652 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295069 4.113759 13 H 2.255116 4.336899 4.896387 4.113285 3.295312 14 H 1.118140 4.814292 4.186310 4.170443 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329596 3.950281 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442658 4.582446 3.966205 20 C 3.515834 2.860095 2.563669 3.966033 4.581665 21 O 4.655839 3.107123 2.933975 4.433226 5.461135 22 O 3.207510 5.560994 4.337297 5.462459 4.433967 23 O 3.517361 4.085599 3.063840 4.595066 4.594601 11 12 13 14 15 11 H 0.000000 12 H 4.896381 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328976 3.274836 3.847479 3.501902 0.000000 16 H 4.421685 3.296593 4.133980 4.202395 1.120938 17 C 2.740313 3.847305 3.274734 2.191950 1.549292 18 H 3.755169 4.133319 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441279 4.628103 5.237925 4.379862 1.510972 21 O 4.335347 5.278073 6.283693 5.560391 2.509142 22 O 2.935137 6.283797 5.277928 3.107130 3.624881 23 O 3.062976 5.569222 5.569083 4.085160 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888001 3.624872 4.333761 3.403881 1.219884 22 O 4.333311 2.509124 2.887780 1.219884 3.403890 23 O 3.127006 2.399502 3.127243 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035974 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040291818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127161 A.U. after 4 cycles NFock= 3 Conv=0.37D-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 0.000032052 -0.000001595 0.000009953 2 6 0.000030717 -0.000001761 0.000011193 3 6 0.000006239 -0.000000200 0.000010908 4 6 -0.000002498 0.000000619 -0.000009332 5 6 -0.000002391 0.000000557 -0.000010813 6 6 0.000006828 -0.000000354 0.000008605 7 1 0.000000500 -0.000000014 0.000001039 8 1 0.000003195 -0.000000260 0.000002198 9 1 0.000003394 -0.000000122 -0.000000266 10 1 0.000003625 -0.000000118 -0.000000516 11 1 0.000003417 -0.000000229 0.000002136 12 1 -0.000000829 0.000000103 -0.000001861 13 1 -0.000000764 0.000000047 -0.000002129 14 1 0.000000590 -0.000000030 0.000000661 15 6 0.000000795 0.000000360 0.000020051 16 1 0.000000381 -0.000000269 0.000001488 17 6 0.000000512 0.000000070 0.000019775 18 1 0.000000205 0.000000341 0.000001446 19 6 -0.000007870 0.000000041 0.000001284 20 6 -0.000008313 0.000000781 -0.000000253 21 8 -0.000024004 -0.000000237 -0.000021837 22 8 -0.000022187 0.000001592 -0.000016175 23 8 -0.000023595 0.000000678 -0.000027556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032052 RMS 0.000009944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825803 Magnitude of analytic gradient = 0.0000825971 Magnitude of difference = 0.0000000461 Angle between gradients (degrees)= 0.0298 Pt 23 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172738436 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673278 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047396 8 1 0 0.172140 1.155252 1.889669 9 1 0 1.976690 1.152441 1.992021 10 1 0 1.975406 -1.150780 1.993962 11 1 0 0.170876 -1.151959 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317981 -1.062457 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180490 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177724 20 6 0 -1.342589 1.143217 -0.178628 21 8 0 -1.878524 2.209252 0.075263 22 8 0 -1.880228 -2.208234 0.076688 23 8 0 -2.075644 0.000615 0.157214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266694 3.252676 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847868 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195409 3.811625 20 C 3.483740 2.941305 2.543052 3.811646 4.195321 21 O 4.416215 3.573077 3.207258 4.614295 5.218084 22 O 3.574016 4.417521 4.656401 5.218271 4.614352 23 O 3.501374 3.501741 3.517638 4.607712 4.607627 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170652 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295069 4.113759 13 H 2.255116 4.336899 4.896387 4.113285 3.295312 14 H 1.118140 4.814292 4.186310 4.170443 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329596 3.950281 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442658 4.582446 3.966205 20 C 3.515834 2.860095 2.563669 3.966033 4.581665 21 O 4.655839 3.107123 2.933975 4.433226 5.461135 22 O 3.207510 5.560994 4.337297 5.462459 4.433967 23 O 3.517361 4.085599 3.063841 4.595067 4.594601 11 12 13 14 15 11 H 0.000000 12 H 4.896381 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328976 3.274836 3.847480 3.501902 0.000000 16 H 4.421685 3.296593 4.133980 4.202395 1.120938 17 C 2.740313 3.847305 3.274735 2.191950 1.549292 18 H 3.755169 4.133319 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441279 4.628103 5.237925 4.379862 1.510972 21 O 4.335347 5.278073 6.283693 5.560391 2.509142 22 O 2.935136 6.283797 5.277928 3.107130 3.624881 23 O 3.062976 5.569222 5.569083 4.085160 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888001 3.624872 4.333761 3.403881 1.219884 22 O 4.333311 2.509124 2.887780 1.219884 3.403890 23 O 3.127006 2.399502 3.127243 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035974 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040294338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127150 A.U. after 2 cycles NFock= 1 Conv=0.56D-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 0.000032058 -0.000001594 0.000009956 2 6 0.000030720 -0.000001761 0.000011195 3 6 0.000006234 -0.000000199 0.000010917 4 6 -0.000002492 0.000000620 -0.000009322 5 6 -0.000002364 0.000000530 -0.000010840 6 6 0.000006825 -0.000000356 0.000008610 7 1 0.000000500 -0.000000014 0.000001039 8 1 0.000003195 -0.000000261 0.000002200 9 1 0.000003395 -0.000000121 -0.000000266 10 1 0.000003630 -0.000000118 -0.000000517 11 1 0.000003418 -0.000000231 0.000002139 12 1 -0.000000828 0.000000105 -0.000001861 13 1 -0.000000796 0.000000073 -0.000002117 14 1 0.000000591 -0.000000029 0.000000661 15 6 0.000000787 0.000000357 0.000020045 16 1 0.000000385 -0.000000269 0.000001488 17 6 0.000000501 0.000000072 0.000019770 18 1 0.000000207 0.000000341 0.000001447 19 6 -0.000007868 0.000000050 0.000001274 20 6 -0.000008315 0.000000765 -0.000000253 21 8 -0.000024047 -0.000000232 -0.000021904 22 8 -0.000022231 0.000001594 -0.000016229 23 8 -0.000023506 0.000000678 -0.000027432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032058 RMS 0.000009942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825944 Magnitude of analytic gradient = 0.0000825867 Magnitude of difference = 0.0000001698 Angle between gradients (degrees)= 0.1176 Pt 23 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172739582 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673278 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047395 8 1 0 0.172140 1.155251 1.889669 9 1 0 1.976690 1.152441 1.992021 10 1 0 1.975406 -1.150780 1.993962 11 1 0 0.170877 -1.151959 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317980 -1.062458 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180491 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177723 20 6 0 -1.342589 1.143217 -0.178627 21 8 0 -1.878525 2.209252 0.075261 22 8 0 -1.880229 -2.208234 0.076686 23 8 0 -2.075643 0.000615 0.157217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266693 3.252675 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847869 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195408 3.811625 20 C 3.483741 2.941305 2.543052 3.811646 4.195321 21 O 4.416217 3.573079 3.207259 4.614295 5.218085 22 O 3.574018 4.417522 4.656401 5.218271 4.614352 23 O 3.501373 3.501739 3.517637 4.607711 4.607627 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170652 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295069 4.113758 13 H 2.255116 4.336899 4.896387 4.113285 3.295312 14 H 1.118140 4.814292 4.186310 4.170444 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329596 3.950281 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442657 4.582446 3.966205 20 C 3.515834 2.860095 2.563669 3.966032 4.581665 21 O 4.655840 3.107124 2.933977 4.433228 5.461137 22 O 3.207511 5.560994 4.337298 5.462460 4.433968 23 O 3.517360 4.085598 3.063838 4.595064 4.594599 11 12 13 14 15 11 H 0.000000 12 H 4.896380 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328976 3.274836 3.847479 3.501902 0.000000 16 H 4.421685 3.296593 4.133979 4.202395 1.120938 17 C 2.740313 3.847305 3.274734 2.191950 1.549292 18 H 3.755169 4.133319 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441279 4.628103 5.237925 4.379862 1.510972 21 O 4.335349 5.278073 6.283694 5.560392 2.509142 22 O 2.935138 6.283797 5.277929 3.107131 3.624881 23 O 3.062974 5.569221 5.569083 4.085159 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888001 3.624872 4.333760 3.403881 1.219884 22 O 4.333310 2.509124 2.887780 1.219884 3.403890 23 O 3.127007 2.399502 3.127244 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035973 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040273110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127220 A.U. after 4 cycles NFock= 3 Conv=0.84D-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 0.000032054 -0.000001596 0.000009954 2 6 0.000030722 -0.000001763 0.000011193 3 6 0.000006239 -0.000000201 0.000010907 4 6 -0.000002558 0.000000568 -0.000009311 5 6 -0.000002371 0.000000543 -0.000010814 6 6 0.000006835 -0.000000353 0.000008603 7 1 0.000000500 -0.000000013 0.000001039 8 1 0.000003196 -0.000000259 0.000002198 9 1 0.000003395 -0.000000122 -0.000000265 10 1 0.000003624 -0.000000119 -0.000000514 11 1 0.000003416 -0.000000228 0.000002134 12 1 -0.000000769 0.000000152 -0.000001891 13 1 -0.000000784 0.000000064 -0.000002118 14 1 0.000000589 -0.000000030 0.000000661 15 6 0.000000798 0.000000361 0.000020056 16 1 0.000000379 -0.000000269 0.000001487 17 6 0.000000517 0.000000069 0.000019779 18 1 0.000000204 0.000000341 0.000001446 19 6 -0.000007879 0.000000028 0.000001278 20 6 -0.000008322 0.000000801 -0.000000270 21 8 -0.000023974 -0.000000246 -0.000021792 22 8 -0.000022155 0.000001598 -0.000016139 23 8 -0.000023656 0.000000677 -0.000027624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032054 RMS 0.000009945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825901 Magnitude of analytic gradient = 0.0000826069 Magnitude of difference = 0.0000001933 Angle between gradients (degrees)= 0.1336 Pt 23 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172731208 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673278 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047396 8 1 0 0.172140 1.155252 1.889669 9 1 0 1.976690 1.152441 1.992021 10 1 0 1.975405 -1.150780 1.993962 11 1 0 0.170876 -1.151959 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317981 -1.062457 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180490 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177724 20 6 0 -1.342589 1.143217 -0.178628 21 8 0 -1.878524 2.209252 0.075263 22 8 0 -1.880228 -2.208234 0.076688 23 8 0 -2.075645 0.000615 0.157214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266694 3.252676 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847868 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195409 3.811625 20 C 3.483740 2.941305 2.543052 3.811646 4.195321 21 O 4.416215 3.573077 3.207258 4.614295 5.218084 22 O 3.574016 4.417521 4.656401 5.218270 4.614352 23 O 3.501375 3.501741 3.517638 4.607712 4.607627 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170653 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295069 4.113759 13 H 2.255116 4.336899 4.896387 4.113285 3.295312 14 H 1.118140 4.814292 4.186310 4.170443 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329596 3.950280 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442658 4.582446 3.966205 20 C 3.515834 2.860095 2.563669 3.966033 4.581665 21 O 4.655839 3.107123 2.933974 4.433226 5.461135 22 O 3.207510 5.560994 4.337297 5.462459 4.433967 23 O 3.517361 4.085599 3.063841 4.595067 4.594601 11 12 13 14 15 11 H 0.000000 12 H 4.896381 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328975 3.274836 3.847480 3.501902 0.000000 16 H 4.421685 3.296593 4.133980 4.202395 1.120938 17 C 2.740313 3.847305 3.274735 2.191950 1.549292 18 H 3.755169 4.133318 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441278 4.628103 5.237925 4.379862 1.510972 21 O 4.335347 5.278073 6.283693 5.560391 2.509142 22 O 2.935136 6.283797 5.277928 3.107130 3.624881 23 O 3.062976 5.569222 5.569084 4.085160 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888001 3.624872 4.333761 3.403881 1.219884 22 O 4.333311 2.509124 2.887780 1.219884 3.403890 23 O 3.127006 2.399502 3.127243 1.398460 1.398464 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035974 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040295302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127146 A.U. after 4 cycles NFock= 3 Conv=0.89D-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 0.000032057 -0.000001592 0.000009958 2 6 0.000030723 -0.000001759 0.000011195 3 6 0.000006233 -0.000000200 0.000010920 4 6 -0.000002524 0.000000590 -0.000009310 5 6 -0.000002359 0.000000528 -0.000010838 6 6 0.000006827 -0.000000359 0.000008609 7 1 0.000000501 -0.000000013 0.000001039 8 1 0.000003194 -0.000000260 0.000002199 9 1 0.000003394 -0.000000122 -0.000000264 10 1 0.000003630 -0.000000119 -0.000000515 11 1 0.000003415 -0.000000230 0.000002139 12 1 -0.000000795 0.000000132 -0.000001878 13 1 -0.000000801 0.000000077 -0.000002113 14 1 0.000000591 -0.000000029 0.000000661 15 6 0.000000782 0.000000355 0.000020039 16 1 0.000000386 -0.000000269 0.000001487 17 6 0.000000493 0.000000077 0.000019765 18 1 0.000000206 0.000000341 0.000001446 19 6 -0.000007887 0.000000078 0.000001249 20 6 -0.000008335 0.000000732 -0.000000280 21 8 -0.000024019 -0.000000213 -0.000021833 22 8 -0.000022204 0.000001578 -0.000016164 23 8 -0.000023509 0.000000678 -0.000027508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032057 RMS 0.000009940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000826009 Magnitude of analytic gradient = 0.0000825665 Magnitude of difference = 0.0000001041 Angle between gradients (degrees)= 0.0682 Pt 23 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.172740843 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673278 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047395 8 1 0 0.172140 1.155252 1.889669 9 1 0 1.976691 1.152441 1.992021 10 1 0 1.975406 -1.150780 1.993962 11 1 0 0.170877 -1.151959 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317981 -1.062458 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180491 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177724 20 6 0 -1.342589 1.143217 -0.178628 21 8 0 -1.878524 2.209252 0.075263 22 8 0 -1.880228 -2.208234 0.076688 23 8 0 -2.075644 0.000615 0.157215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266694 3.252675 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847869 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195409 3.811625 20 C 3.483741 2.941305 2.543052 3.811646 4.195321 21 O 4.416215 3.573078 3.207258 4.614295 5.218085 22 O 3.574017 4.417521 4.656401 5.218271 4.614352 23 O 3.501374 3.501741 3.517638 4.607711 4.607627 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170652 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295069 4.113759 13 H 2.255116 4.336899 4.896387 4.113285 3.295312 14 H 1.118140 4.814292 4.186310 4.170443 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329596 3.950281 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442658 4.582446 3.966205 20 C 3.515834 2.860095 2.563669 3.966033 4.581665 21 O 4.655839 3.107123 2.933975 4.433226 5.461136 22 O 3.207510 5.560994 4.337297 5.462459 4.433967 23 O 3.517361 4.085599 3.063840 4.595066 4.594601 11 12 13 14 15 11 H 0.000000 12 H 4.896381 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328976 3.274836 3.847480 3.501902 0.000000 16 H 4.421685 3.296593 4.133980 4.202395 1.120938 17 C 2.740313 3.847305 3.274735 2.191950 1.549292 18 H 3.755169 4.133319 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441279 4.628103 5.237925 4.379862 1.510972 21 O 4.335348 5.278073 6.283693 5.560391 2.509142 22 O 2.935137 6.283797 5.277928 3.107130 3.624881 23 O 3.062976 5.569222 5.569083 4.085160 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888001 3.624872 4.333760 3.403881 1.219884 22 O 4.333311 2.509124 2.887780 1.219884 3.403890 23 O 3.127006 2.399502 3.127243 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035974 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040285026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127168 A.U. after 3 cycles NFock= 2 Conv=0.97D-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 0.000032049 -0.000001595 0.000009951 2 6 0.000030716 -0.000001762 0.000011192 3 6 0.000006239 -0.000000198 0.000010905 4 6 -0.000002491 0.000000630 -0.000009344 5 6 -0.000002336 0.000000509 -0.000010833 6 6 0.000006830 -0.000000356 0.000008603 7 1 0.000000500 -0.000000015 0.000001039 8 1 0.000003196 -0.000000260 0.000002198 9 1 0.000003395 -0.000000122 -0.000000266 10 1 0.000003624 -0.000000119 -0.000000515 11 1 0.000003416 -0.000000229 0.000002135 12 1 -0.000000839 0.000000095 -0.000001856 13 1 -0.000000817 0.000000092 -0.000002101 14 1 0.000000590 -0.000000028 0.000000661 15 6 0.000000795 0.000000359 0.000020052 16 1 0.000000380 -0.000000269 0.000001487 17 6 0.000000513 0.000000069 0.000019777 18 1 0.000000204 0.000000341 0.000001446 19 6 -0.000007870 0.000000048 0.000001290 20 6 -0.000008314 0.000000777 -0.000000259 21 8 -0.000023994 -0.000000233 -0.000021807 22 8 -0.000022178 0.000001588 -0.000016159 23 8 -0.000023610 0.000000678 -0.000027596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032049 RMS 0.000009944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825749 Magnitude of analytic gradient = 0.0000825986 Magnitude of difference = 0.0000000942 Angle between gradients (degrees)= 0.0632 Pt 23 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172737952 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging 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 1.104231 -0.761885 1.408857 2 6 0 1.104982 0.763526 1.407724 3 6 0 1.192037 1.289114 -0.032003 4 6 0 2.408156 0.670789 -0.665833 5 6 0 2.407711 -0.673278 -0.664748 6 6 0 1.191112 -1.289759 -0.030045 7 1 0 1.219886 2.406802 -0.047396 8 1 0 0.172140 1.155252 1.889669 9 1 0 1.976690 1.152441 1.992021 10 1 0 1.975405 -1.150780 1.993962 11 1 0 0.170876 -1.151959 1.891152 12 1 0 3.196700 1.314322 -1.064587 13 1 0 3.195826 -1.317981 -1.062457 14 1 0 1.218168 -2.407489 -0.043696 15 6 0 -0.023779 0.774150 -0.817037 16 1 0 0.000666 1.180490 -1.861447 17 6 0 -0.024194 -0.775142 -0.816111 18 1 0 0.000420 -1.182758 -1.860020 19 6 0 -1.343404 -1.142770 -0.177724 20 6 0 -1.342589 1.143217 -0.178628 21 8 0 -1.878524 2.209252 0.075264 22 8 0 -1.880228 -2.208234 0.076688 23 8 0 -2.075645 0.000615 0.157213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 C 2.508064 1.535134 0.000000 4 C 2.838506 2.450816 1.504331 0.000000 5 C 2.450867 2.838423 2.393577 1.344067 0.000000 6 C 1.535135 2.508102 2.578874 2.393569 1.504330 7 H 3.489216 2.197938 1.118140 2.192759 3.358414 8 H 2.185266 1.120676 2.179663 3.430024 3.855690 9 H 2.183096 1.119167 2.175094 2.735387 3.252299 10 H 1.119166 2.183090 3.266694 3.252676 2.735623 11 H 1.120677 2.185255 3.271106 3.855646 3.430042 12 H 3.847985 3.284963 2.255113 1.093133 2.175529 13 H 3.285028 3.847868 3.445860 2.175532 1.093133 14 H 2.197932 3.489235 3.696714 3.358410 2.192762 15 C 2.930259 2.494750 1.536124 2.438822 2.833793 16 H 3.960501 3.475752 2.185871 2.735927 3.265335 17 C 2.494795 2.930525 2.520951 2.833659 2.438739 18 H 3.475786 3.960584 3.297233 3.264799 2.735561 19 C 2.941637 3.484566 3.516214 4.195409 3.811625 20 C 3.483740 2.941305 2.543052 3.811646 4.195321 21 O 4.416214 3.573077 3.207258 4.614295 5.218084 22 O 3.574016 4.417520 4.656401 5.218270 4.614351 23 O 3.501375 3.501742 3.517638 4.607712 4.607628 6 7 8 9 10 6 C 0.000000 7 H 3.696714 0.000000 8 H 3.271343 2.533055 0.000000 9 H 3.266531 2.511055 1.807453 0.000000 10 H 2.175095 4.170653 2.929237 2.303222 0.000000 11 H 2.179649 4.186068 2.307212 2.929402 1.807456 12 H 3.445852 2.477092 4.230945 3.295069 4.113759 13 H 2.255116 4.336899 4.896387 4.113284 3.295312 14 H 1.118140 4.814292 4.186311 4.170443 2.510931 15 C 2.520921 2.191940 2.740416 3.469264 3.950167 16 H 3.297473 2.506216 3.755118 4.330667 4.919207 17 C 1.536131 3.501917 3.329596 3.950281 3.469295 18 H 2.185865 4.202100 4.422210 4.919046 4.330677 19 C 2.543067 4.380286 3.442658 4.582447 3.966205 20 C 3.515834 2.860095 2.563669 3.966033 4.581665 21 O 4.655839 3.107123 2.933974 4.433225 5.461135 22 O 3.207510 5.560994 4.337297 5.462458 4.433966 23 O 3.517362 4.085599 3.063841 4.595067 4.594602 11 12 13 14 15 11 H 0.000000 12 H 4.896381 0.000000 13 H 4.231039 2.632303 0.000000 14 H 2.533143 4.336897 2.477102 0.000000 15 C 3.328975 3.274836 3.847480 3.501902 0.000000 16 H 4.421684 3.296593 4.133980 4.202395 1.120938 17 C 2.740313 3.847305 3.274735 2.191950 1.549292 18 H 3.755169 4.133318 3.296211 2.506373 2.217631 19 C 2.563860 5.237974 4.627965 2.859918 2.413445 20 C 3.441278 4.628103 5.237925 4.379862 1.510972 21 O 4.335346 5.278073 6.283693 5.560391 2.509142 22 O 2.935136 6.283797 5.277928 3.107129 3.624881 23 O 3.062977 5.569222 5.569084 4.085160 2.399515 16 17 18 19 20 16 H 0.000000 17 C 2.217621 0.000000 18 H 2.363249 1.120938 0.000000 19 C 3.168437 1.510962 2.153505 0.000000 20 C 2.153510 2.413431 3.168740 2.285988 0.000000 21 O 2.888002 3.624872 4.333761 3.403881 1.219884 22 O 4.333311 2.509124 2.887780 1.219884 3.403890 23 O 3.127006 2.399502 3.127243 1.398460 1.398463 21 22 23 21 O 0.000000 22 O 4.417486 0.000000 23 O 2.218930 2.218938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962309 0.9035974 0.6746093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4040298349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909127133 A.U. after 4 cycles NFock= 3 Conv=0.40D-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 0.000032053 -0.000001592 0.000009956 2 6 0.000030720 -0.000001759 0.000011194 3 6 0.000006236 -0.000000198 0.000010914 4 6 -0.000002493 0.000000617 -0.000009323 5 6 -0.000002356 0.000000522 -0.000010841 6 6 0.000006827 -0.000000357 0.000008609 7 1 0.000000500 -0.000000014 0.000001039 8 1 0.000003195 -0.000000260 0.000002198 9 1 0.000003394 -0.000000122 -0.000000265 10 1 0.000003630 -0.000000119 -0.000000515 11 1 0.000003416 -0.000000230 0.000002139 12 1 -0.000000826 0.000000106 -0.000001862 13 1 -0.000000805 0.000000080 -0.000002112 14 1 0.000000590 -0.000000029 0.000000661 15 6 0.000000786 0.000000356 0.000020044 16 1 0.000000384 -0.000000269 0.000001487 17 6 0.000000500 0.000000074 0.000019768 18 1 0.000000206 0.000000341 0.000001446 19 6 -0.000007882 0.000000063 0.000001261 20 6 -0.000008322 0.000000751 -0.000000263 21 8 -0.000024021 -0.000000224 -0.000021848 22 8 -0.000022202 0.000001586 -0.000016179 23 8 -0.000023530 0.000000677 -0.000027508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032053 RMS 0.000009941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000825915 Magnitude of analytic gradient = 0.0000825771 Magnitude of difference = 0.0000000773 Angle between gradients (degrees)= 0.0527 Pt 23 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172741509 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in /apps/gaussian/g09_d01/g09/l123.exe at Wed Oct 21 13:33:41 2015. Job cpu time: 0 days 0 hours 3 minutes 49.5 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 2