Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043961/Gau-3034.inp" -scrdir="/home/scan-user-1/run/10043961/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3035. 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 20-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1255136.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=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=3900000,71=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=10,26=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=3900000,71=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=10,26=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 0.70318 0.77055 1.43438 C 1.09424 1.35481 0.10092 C 1.09411 -1.35482 0.10109 C 0.70302 -0.7704 1.43446 H 1.42194 1.14228 2.19438 H -0.28816 1.16054 1.74119 H 1.42153 -1.14225 2.19462 H -0.28847 -1.16014 1.74115 C 2.02353 0.70305 -0.70258 C 2.02351 -0.70325 -0.70243 H 0.93487 -2.42869 0.00839 H 0.93497 2.42868 0.0081 C -0.62825 -0.70044 -0.9962 H -0.36785 -1.41661 -1.75221 C -0.62817 0.70045 -0.99618 H -0.36795 1.41652 -1.75235 C -2.36143 0.00002 0.359 O -1.69735 1.16504 -0.19874 O -1.69738 -1.16502 -0.19877 H -3.40334 0.00004 0.01193 H -2.21863 -0.00001 1.44724 H 2.61821 -1.24846 -1.42841 H 2.61824 1.24811 -1.42868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = 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 0.703182 0.770550 1.434383 2 6 0 1.094240 1.354813 0.100916 3 6 0 1.094107 -1.354816 0.101094 4 6 0 0.703017 -0.770404 1.434457 5 1 0 1.421942 1.142276 2.194378 6 1 0 -0.288156 1.160540 1.741193 7 1 0 1.421533 -1.142250 2.194616 8 1 0 -0.288466 -1.160135 1.741148 9 6 0 2.023532 0.703051 -0.702580 10 6 0 2.023509 -0.703251 -0.702433 11 1 0 0.934869 -2.428692 0.008390 12 1 0 0.934967 2.428677 0.008098 13 6 0 -0.628246 -0.700440 -0.996199 14 1 0 -0.367851 -1.416609 -1.752207 15 6 0 -0.628169 0.700446 -0.996182 16 1 0 -0.367947 1.416519 -1.752349 17 6 0 -2.361430 0.000022 0.359002 18 8 0 -1.697346 1.165043 -0.198739 19 8 0 -1.697381 -1.165021 -0.198773 20 1 0 -3.403336 0.000036 0.011930 21 1 0 -2.218631 -0.000009 1.447240 22 1 0 2.618212 -1.248462 -1.428413 23 1 0 2.618235 1.248108 -1.428675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507456 0.000000 3 C 2.539225 2.709629 0.000000 4 C 1.540954 2.539278 1.507430 0.000000 5 H 1.110130 2.129588 3.274871 2.180064 0.000000 6 H 1.108592 2.153896 3.305691 2.192044 1.769222 7 H 2.180089 3.275061 2.129607 1.110124 2.284526 8 H 2.192034 3.305632 2.153877 1.108597 2.903792 9 C 2.512865 1.390677 2.396777 2.912346 2.991186 10 C 2.912273 2.396777 1.390676 2.512868 3.487028 11 H 3.510311 3.787990 1.089569 2.199396 4.215163 12 H 2.199409 1.089572 3.787980 3.510330 2.582981 13 C 3.137553 2.897358 2.144472 2.772227 4.216474 14 H 4.010627 3.640406 2.361327 3.423327 5.032572 15 C 2.772193 2.144414 2.897301 3.137429 3.818094 16 H 3.423427 2.361438 3.640488 4.010652 4.342300 17 C 3.337964 3.720715 3.720597 3.337813 4.357437 18 O 2.930059 2.814029 3.772506 3.489273 3.931601 19 O 3.489461 3.772602 2.813956 2.930030 4.558615 20 H 4.413678 4.698035 4.697932 4.413536 5.417665 21 H 3.021741 3.824035 3.823852 3.021539 3.888033 22 H 3.992412 3.382067 2.161851 3.477432 4.502367 23 H 3.477440 2.161850 3.382066 3.992490 3.816914 6 7 8 9 10 6 H 0.000000 7 H 2.903699 0.000000 8 H 2.320675 1.769195 0.000000 9 C 3.394882 3.487303 3.845595 0.000000 10 C 3.845623 2.991319 3.394858 1.406302 0.000000 11 H 4.169051 2.582897 2.471485 3.390941 2.160452 12 H 2.471400 4.215344 4.168911 2.160514 3.390981 13 C 3.327495 3.818127 2.796397 3.014619 2.667979 14 H 4.341877 4.342186 3.503657 3.363538 2.707306 15 C 2.796519 4.216396 3.327181 2.667907 3.014639 16 H 3.503816 5.032700 4.341657 2.707439 3.363749 17 C 2.748767 4.357186 2.748358 4.566081 4.566063 18 O 2.397743 4.558416 3.339844 3.783150 4.193923 19 O 3.340302 3.931470 2.397574 4.193889 3.783111 20 H 3.747194 5.417407 3.746813 5.518664 5.518657 21 H 2.271567 3.887683 2.271081 4.807491 4.807431 22 H 4.929165 3.817022 4.301476 2.165382 1.085345 23 H 4.301493 4.502682 4.929130 1.085345 2.165393 11 12 13 14 15 11 H 0.000000 12 H 4.857369 0.000000 13 C 2.537594 3.639179 0.000000 14 H 2.412694 4.425182 1.073430 0.000000 15 C 3.639197 2.537470 1.400886 2.263020 0.000000 16 H 4.425289 2.412721 2.262970 2.833128 1.073436 17 C 4.109400 4.109469 2.308927 3.230852 2.308963 18 O 4.459416 2.927221 2.293239 3.293288 1.412411 19 O 2.927204 4.459453 1.412364 2.060122 2.293260 20 H 4.971796 4.971839 3.034488 3.785925 3.034537 21 H 4.232417 4.232591 2.998387 3.958359 2.998419 22 H 2.508184 4.291646 3.320636 3.008270 3.811044 23 H 4.291589 2.508276 3.810973 4.015233 3.320561 16 17 18 19 20 16 H 0.000000 17 C 3.230827 0.000000 18 O 2.060157 1.452362 0.000000 19 O 3.293227 1.452377 2.330064 0.000000 20 H 3.785854 1.098193 2.076542 2.076544 0.000000 21 H 3.958403 1.097567 2.082866 2.082862 1.861086 22 H 4.015495 5.436028 5.095208 4.488131 6.316041 23 H 3.008390 5.436044 4.488194 5.095134 6.316039 21 22 23 21 H 0.000000 22 H 5.763945 0.000000 23 H 5.764023 2.496570 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000796 1.0977842 1.0231517 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3641040835 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.543299935742E-02 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-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 -- -1.16989 -1.08389 -1.06195 -0.97185 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62453 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50338 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16612 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258264 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080770 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080851 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258249 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862207 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857450 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862209 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.201395 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.201333 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870184 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870182 13 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993065 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823249 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993094 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823259 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.791314 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425851 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425825 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871850 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876214 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857870 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857863 Mulliken charges: 1 1 C -0.258264 2 C -0.080770 3 C -0.080851 4 C -0.258249 5 H 0.137793 6 H 0.142550 7 H 0.137791 8 H 0.142547 9 C -0.201395 10 C -0.201333 11 H 0.129816 12 H 0.129818 13 C 0.006935 14 H 0.176751 15 C 0.006906 16 H 0.176741 17 C 0.208686 18 O -0.425851 19 O -0.425825 20 H 0.128150 21 H 0.123786 22 H 0.142130 23 H 0.142137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022078 2 C 0.049049 3 C 0.048966 4 C 0.022089 9 C -0.059259 10 C -0.059204 13 C 0.183686 15 C 0.183647 17 C 0.460623 18 O -0.425851 19 O -0.425825 APT charges: 1 1 C -0.258264 2 C -0.080770 3 C -0.080851 4 C -0.258249 5 H 0.137793 6 H 0.142550 7 H 0.137791 8 H 0.142547 9 C -0.201395 10 C -0.201333 11 H 0.129816 12 H 0.129818 13 C 0.006935 14 H 0.176751 15 C 0.006906 16 H 0.176741 17 C 0.208686 18 O -0.425851 19 O -0.425825 20 H 0.128150 21 H 0.123786 22 H 0.142130 23 H 0.142137 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022078 2 C 0.049049 3 C 0.048966 4 C 0.022089 9 C -0.059259 10 C -0.059204 13 C 0.183686 15 C 0.183647 17 C 0.460623 18 O -0.425851 19 O -0.425825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= -0.0001 Z= 0.2345 Tot= 0.2441 N-N= 3.833641040835D+02 E-N=-6.904621130758D+02 KE=-3.754904151026D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.526 0.002 83.841 -10.162 -0.001 46.265 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008687 0.000008700 -0.000001731 2 6 -0.000024469 -0.000016071 0.000011351 3 6 0.000000818 -0.000000145 0.000008386 4 6 -0.000004548 0.000000836 0.000000445 5 1 -0.000001668 0.000000108 0.000001362 6 1 -0.000000263 -0.000000201 0.000000169 7 1 0.000002044 0.000001697 -0.000000203 8 1 0.000000575 -0.000001352 0.000001139 9 6 0.000001134 0.000010940 0.000001559 10 6 -0.000007286 -0.000002384 -0.000007638 11 1 -0.000008415 -0.000004770 -0.000006839 12 1 -0.000000661 0.000001379 -0.000008245 13 6 0.000029928 0.000000999 0.000007974 14 1 -0.000010617 0.000003685 -0.000003086 15 6 0.000000995 -0.000003260 0.000005526 16 1 -0.000006562 -0.000000824 0.000004942 17 6 -0.000000998 -0.000000560 0.000000536 18 8 0.000015641 -0.000001475 -0.000010011 19 8 -0.000000616 0.000002939 -0.000002350 20 1 0.000000065 0.000000323 0.000000365 21 1 0.000000972 0.000000648 -0.000000770 22 1 0.000002734 -0.000000426 -0.000001397 23 1 0.000002511 -0.000000786 -0.000001483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029928 RMS 0.000006905 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 0.2578 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 0.723210 0.770670 1.454683 2 6 0 1.097149 1.351065 0.113890 3 6 0 1.097018 -1.351068 0.114067 4 6 0 0.723045 -0.770524 1.454758 5 1 0 1.443721 1.143093 2.211662 6 1 0 -0.267909 1.160035 1.764395 7 1 0 1.443312 -1.143067 2.211902 8 1 0 -0.268219 -1.159630 1.764350 9 6 0 2.045236 0.697357 -0.685767 10 6 0 2.045213 -0.697558 -0.685621 11 1 0 0.953990 -2.427806 0.026601 12 1 0 0.954089 2.427792 0.026310 13 6 0 -0.595008 -0.707626 -0.966764 14 1 0 -0.364272 -1.409856 -1.747409 15 6 0 -0.594930 0.707632 -0.966748 16 1 0 -0.364370 1.409761 -1.747548 17 6 0 -2.340868 0.000022 0.377866 18 8 0 -1.677584 1.164696 -0.179889 19 8 0 -1.677620 -1.164674 -0.179924 20 1 0 -3.382811 0.000036 0.030741 21 1 0 -2.198746 -0.000009 1.466267 22 1 0 2.645635 -1.251121 -1.400645 23 1 0 2.645660 1.250769 -1.400906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508117 0.000000 3 C 2.537470 2.702133 0.000000 4 C 1.541194 2.537523 1.508091 0.000000 5 H 1.109438 2.136355 3.277338 2.180415 0.000000 6 H 1.108983 2.150359 3.300340 2.192014 1.769184 7 H 2.180439 3.277526 2.136374 1.109432 2.286160 8 H 2.192004 3.300279 2.150338 1.108989 2.904025 9 C 2.516874 1.402018 2.394765 2.912852 2.992590 10 C 2.912780 2.394765 1.402017 2.516877 3.484829 11 H 3.510403 3.782589 1.089711 2.199898 4.214931 12 H 2.199912 1.089715 3.782581 3.510423 2.581852 13 C 3.128332 2.875659 2.108356 2.757714 4.205231 14 H 4.023768 3.636326 2.367260 3.441639 5.045853 15 C 2.757679 2.108297 2.875603 3.128209 3.801054 16 H 3.441737 2.367369 3.636405 4.023789 4.360694 17 C 3.337965 3.703371 3.703254 3.337814 4.358042 18 O 2.931023 2.796459 3.756847 3.490010 3.932243 19 O 3.490198 3.756941 2.796388 2.930995 4.559412 20 H 4.413716 4.679982 4.679881 4.413574 5.418340 21 H 3.021904 3.810150 3.809969 3.021703 3.889712 22 H 3.992024 3.385705 2.168538 3.475723 4.497290 23 H 3.475730 2.168537 3.385704 3.992103 3.808792 6 7 8 9 10 6 H 0.000000 7 H 2.903932 0.000000 8 H 2.319665 1.769157 0.000000 9 C 3.401177 3.485105 3.847538 0.000000 10 C 3.847566 2.992724 3.401152 1.394915 0.000000 11 H 4.169601 2.581769 2.474235 3.385990 2.166053 12 H 2.474152 4.215114 4.169463 2.166116 3.386032 13 C 3.324813 3.801088 2.787487 3.003968 2.655166 14 H 4.352746 4.360582 3.521973 3.372411 2.727706 15 C 2.787607 4.205155 3.324501 2.655095 3.003988 16 H 3.522132 5.045977 4.352522 2.727838 3.372621 17 C 2.750501 4.357793 2.750092 4.566782 4.566763 18 O 2.401551 4.559214 3.341986 3.785988 4.193205 19 O 3.342444 3.932113 2.401382 4.193172 3.785948 20 H 3.748835 5.418082 3.748454 5.519359 5.519352 21 H 2.272161 3.889362 2.271675 4.809257 4.809197 22 H 4.931520 3.808904 4.303035 2.160578 1.085449 23 H 4.303051 4.497607 4.931487 1.085448 2.160589 11 12 13 14 15 11 H 0.000000 12 H 4.855598 0.000000 13 C 2.518965 3.635484 0.000000 14 H 2.433341 4.428510 1.075069 0.000000 15 C 3.635500 2.518844 1.415258 2.268565 0.000000 16 H 4.428611 2.433371 2.268511 2.819617 1.075077 17 C 4.107776 4.107846 2.314481 3.226683 2.314519 18 O 4.458014 2.926369 2.301463 3.287891 1.414282 19 O 2.926350 4.458053 1.414234 2.059613 2.301486 20 H 4.970138 4.970183 3.044281 3.776399 3.044332 21 H 4.231616 4.231792 2.998722 3.959883 2.998757 22 H 2.506647 4.293243 3.314424 3.033971 3.811330 23 H 4.293184 2.506739 3.811262 4.032205 3.314350 16 17 18 19 20 16 H 0.000000 17 C 3.226653 0.000000 18 O 2.059646 1.451724 0.000000 19 O 3.287823 1.451739 2.329370 0.000000 20 H 3.776323 1.098244 2.075716 2.075718 0.000000 21 H 3.959923 1.097641 2.082781 2.082777 1.860845 22 H 4.032464 5.440006 5.100651 4.493124 6.321109 23 H 3.034094 5.440024 4.493187 5.100579 6.321108 21 22 23 21 H 0.000000 22 H 5.766497 0.000000 23 H 5.766576 2.501890 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037784 1.1009261 1.0258276 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5212580207 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.036846 0.000000 0.036628 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.669991223191E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-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 0.000569320 0.000133072 0.000746788 2 6 -0.015067221 -0.002760389 -0.005180691 3 6 -0.015040404 0.002744426 -0.005184124 4 6 0.000556254 -0.000123622 0.000749227 5 1 0.000126956 0.000049296 -0.000122393 6 1 0.000059144 -0.000039815 0.000222930 7 1 0.000130674 -0.000047504 -0.000123859 8 1 0.000059959 0.000038285 0.000223905 9 6 0.002448609 -0.005227440 -0.002768807 10 6 0.002440307 0.005235325 -0.002778754 11 1 0.000058625 0.000066576 -0.000036805 12 1 0.000066514 -0.000069861 -0.000038113 13 6 0.011923535 -0.007596560 0.008276081 14 1 -0.001254403 0.000759950 -0.000862149 15 6 0.011895513 0.007594558 0.008272156 16 1 -0.001250364 -0.000757328 -0.000853708 17 6 0.000798337 -0.000000467 -0.000465905 18 8 0.000122762 -0.000432849 -0.000662081 19 8 0.000105989 0.000434482 -0.000654944 20 1 0.000077646 0.000000353 -0.000054187 21 1 0.000013634 0.000000626 -0.000028572 22 1 0.000579337 -0.000176068 0.000662017 23 1 0.000579277 0.000174954 0.000661988 ------------------------------------------------------------------- Cartesian Forces: Max 0.015067221 RMS 0.004085398 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 = 0.000014972 at pt 45 Maximum DWI gradient std dev = 0.024124780 at pt 32 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 = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 0.25772 # 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 0.723887 0.770816 1.455561 2 6 0 1.080299 1.347897 0.107925 3 6 0 1.080190 -1.347917 0.108101 4 6 0 0.723716 -0.770661 1.455635 5 1 0 1.445384 1.143793 2.210236 6 1 0 -0.267305 1.159421 1.767442 7 1 0 1.445007 -1.143740 2.210456 8 1 0 -0.267605 -1.159027 1.767410 9 6 0 2.047906 0.691543 -0.688784 10 6 0 2.047876 -0.691740 -0.688651 11 1 0 0.955072 -2.427451 0.026339 12 1 0 0.955236 2.427429 0.026042 13 6 0 -0.581657 -0.715836 -0.957259 14 1 0 -0.380545 -1.401936 -1.761665 15 6 0 -0.581606 0.715839 -0.957249 16 1 0 -0.380592 1.401884 -1.761727 17 6 0 -2.339963 0.000022 0.377328 18 8 0 -1.677544 1.164346 -0.180431 19 8 0 -1.677590 -1.164322 -0.180461 20 1 0 -3.381871 0.000043 0.029990 21 1 0 -2.198602 -0.000001 1.465903 22 1 0 2.653910 -1.253920 -1.392008 23 1 0 2.653939 1.253568 -1.392263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508700 0.000000 3 C 2.536065 2.695814 0.000000 4 C 1.541477 2.536092 1.508690 0.000000 5 H 1.108695 2.143515 3.280389 2.180679 0.000000 6 H 1.109390 2.146056 3.294829 2.191932 1.769072 7 H 2.180689 3.280534 2.143520 1.108694 2.287533 8 H 2.191939 3.294754 2.146051 1.109391 2.904032 9 C 2.521413 1.414853 2.393929 2.913770 2.995309 10 C 2.913702 2.393921 1.414849 2.521426 3.483636 11 H 3.510703 3.778305 1.089832 2.200311 4.214688 12 H 2.200322 1.089833 3.778304 3.510715 2.580440 13 C 3.120301 2.855820 2.072741 2.743914 4.195252 14 H 4.036230 3.631943 2.373328 3.459612 5.058729 15 C 2.743899 2.072684 2.855805 3.120185 3.784811 16 H 3.459633 2.373334 3.632017 4.036195 4.379188 17 C 3.338246 3.686128 3.686037 3.338088 4.358511 18 O 2.932269 2.778945 3.741632 3.490991 3.932987 19 O 3.491192 3.741706 2.778907 2.932244 4.560241 20 H 4.414022 4.661947 4.661875 4.413876 5.418859 21 H 3.022451 3.796330 3.796179 3.022246 3.891135 22 H 3.991640 3.390502 2.176180 3.473940 4.492852 23 H 3.473939 2.176191 3.390502 3.991715 3.801402 6 7 8 9 10 6 H 0.000000 7 H 2.903932 0.000000 8 H 2.318448 1.769057 0.000000 9 C 3.407662 3.483870 3.849557 0.000000 10 C 3.849578 2.995426 3.407645 1.383283 0.000000 11 H 4.170288 2.580372 2.476927 3.381392 2.172124 12 H 2.476879 4.214830 4.170176 2.172143 3.381400 13 C 3.322560 3.784824 2.778285 2.994561 2.643327 14 H 4.362106 4.379161 3.539227 3.380991 2.748266 15 C 2.778398 4.195182 3.322271 2.643292 2.994595 16 H 3.539302 5.058780 4.361862 2.748343 3.381155 17 C 2.751824 4.358274 2.751434 4.568171 4.568148 18 O 2.404788 4.560036 3.343662 3.789583 4.193101 19 O 3.344102 3.932877 2.404639 4.193084 3.789550 20 H 3.750123 5.418618 3.749763 5.520624 5.520613 21 H 2.272684 3.890808 2.272223 4.811833 4.811775 22 H 4.933542 3.801492 4.304205 2.155596 1.085374 23 H 4.304216 4.493127 4.933515 1.085371 2.155599 11 12 13 14 15 11 H 0.000000 12 H 4.854881 0.000000 13 C 2.501725 3.634424 0.000000 14 H 2.456117 4.432182 1.076219 0.000000 15 C 3.634432 2.501656 1.431674 2.274308 0.000000 16 H 4.432267 2.456073 2.274276 2.803820 1.076220 17 C 4.107685 4.107803 2.320606 3.221815 2.320627 18 O 4.458074 2.927377 2.310739 3.281510 1.416223 19 O 2.927315 4.458149 1.416201 2.058881 2.310755 20 H 4.970092 4.970183 3.054233 3.766102 3.054258 21 H 4.232082 4.232294 2.999774 3.960801 2.999795 22 H 2.504982 4.295194 3.308691 3.060469 3.812811 23 H 4.295170 2.505022 3.812724 4.049229 3.308647 16 17 18 19 20 16 H 0.000000 17 C 3.221786 0.000000 18 O 2.058884 1.451049 0.000000 19 O 3.281466 1.451056 2.328669 0.000000 20 H 3.766044 1.098279 2.074756 2.074755 0.000000 21 H 3.960812 1.097715 2.082695 2.082693 1.860637 22 H 4.049468 5.444418 5.106606 4.498641 6.326544 23 H 3.060536 5.444437 4.498694 5.106545 6.326542 21 22 23 21 H 0.000000 22 H 5.769475 0.000000 23 H 5.769550 2.507488 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066779 1.1037032 1.0281171 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6411987726 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000091 0.000001 -0.000110 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.106419127276E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.30D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.89D-08 Max=9.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.51D-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 0.001106074 0.000218517 0.001513690 2 6 -0.029932310 -0.005838490 -0.011165836 3 6 -0.029922114 0.005832439 -0.011166969 4 6 0.001106846 -0.000214829 0.001513446 5 1 0.000277140 0.000128828 -0.000271515 6 1 0.000106016 -0.000107737 0.000498237 7 1 0.000278207 -0.000127771 -0.000271913 8 1 0.000106519 0.000107533 0.000498700 9 6 0.004408091 -0.008983172 -0.005138327 10 6 0.004406063 0.008982702 -0.005146043 11 1 0.000146738 0.000120729 -0.000052116 12 1 0.000148524 -0.000121412 -0.000051936 13 6 0.023932775 -0.014291224 0.017000915 14 1 -0.002390738 0.001395662 -0.001837139 15 6 0.023922509 0.014288523 0.016996694 16 1 -0.002388711 -0.001393268 -0.001835744 17 6 0.001711115 0.000000235 -0.001017812 18 8 0.000172543 -0.000858684 -0.001317900 19 8 0.000166177 0.000860310 -0.001316907 20 1 0.000152688 0.000000333 -0.000121129 21 1 0.000020060 0.000000307 -0.000054815 22 1 0.001232663 -0.000415103 0.001371871 23 1 0.001233124 0.000415572 0.001372548 ------------------------------------------------------------------- Cartesian Forces: Max 0.029932310 RMS 0.008111144 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 = 0.000015078 at pt 13 Maximum DWI gradient std dev = 0.011040691 at pt 25 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 0.51538 # 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 0.724503 0.770926 1.456385 2 6 0 1.063378 1.344588 0.101523 3 6 0 1.063273 -1.344610 0.101699 4 6 0 0.724333 -0.770770 1.456459 5 1 0 1.447346 1.144742 2.208255 6 1 0 -0.266588 1.158663 1.770903 7 1 0 1.446974 -1.144684 2.208474 8 1 0 -0.266885 -1.158270 1.770873 9 6 0 2.050336 0.686647 -0.691633 10 6 0 2.050305 -0.686844 -0.691503 11 1 0 0.955972 -2.426845 0.026020 12 1 0 0.956144 2.426821 0.025724 13 6 0 -0.568152 -0.723761 -0.947535 14 1 0 -0.396041 -1.393129 -1.774562 15 6 0 -0.568104 0.723763 -0.947527 16 1 0 -0.396079 1.393086 -1.774613 17 6 0 -2.338970 0.000022 0.376740 18 8 0 -1.677465 1.163977 -0.180987 19 8 0 -1.677514 -1.163953 -0.181017 20 1 0 -3.380830 0.000044 0.029123 21 1 0 -2.198486 0.000001 1.465524 22 1 0 2.662487 -1.256948 -1.382749 23 1 0 2.662519 1.256599 -1.383000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509826 0.000000 3 C 2.534844 2.689198 0.000000 4 C 1.541695 2.534865 1.509818 0.000000 5 H 1.107948 2.150742 3.283590 2.181084 0.000000 6 H 1.109741 2.142477 3.289552 2.191691 1.768909 7 H 2.181092 3.283727 2.150744 1.107948 2.289426 8 H 2.191700 3.289473 2.142473 1.109742 2.904093 9 C 2.525651 1.426909 2.393673 2.914900 2.997131 10 C 2.914835 2.393665 1.426905 2.525665 3.482364 11 H 3.510734 3.773717 1.090171 2.200544 4.214241 12 H 2.200554 1.090171 3.773717 3.510744 2.578458 13 C 3.111892 2.835573 2.036637 2.729819 4.184799 14 H 4.046945 3.625561 2.377458 3.475926 5.069684 15 C 2.729807 2.036581 2.835566 3.111779 3.768053 16 H 3.475936 2.377447 3.625636 4.046903 4.395808 17 C 3.338382 3.668729 3.668644 3.338224 4.359016 18 O 2.933415 2.761277 3.726200 3.491863 3.933610 19 O 3.492066 3.726270 2.761246 2.933392 4.561079 20 H 4.414192 4.643708 4.643643 4.414047 5.419431 21 H 3.022958 3.782614 3.782469 3.022754 3.892836 22 H 3.991082 3.395321 2.183748 3.471875 4.487760 23 H 3.471872 2.183759 3.395321 3.991155 3.792924 6 7 8 9 10 6 H 0.000000 7 H 2.903992 0.000000 8 H 2.316933 1.768896 0.000000 9 C 3.413945 3.482590 3.851905 0.000000 10 C 3.851927 2.997247 3.413929 1.373491 0.000000 11 H 4.170748 2.578396 2.479753 3.377349 2.177156 12 H 2.479708 4.214375 4.170639 2.177168 3.377353 13 C 3.320296 3.768063 2.769350 2.985166 2.631204 14 H 4.370209 4.395794 3.555552 3.388652 2.767032 15 C 2.769461 4.184731 3.320012 2.631176 2.985202 16 H 3.555617 5.069724 4.369964 2.767101 3.388811 17 C 2.753345 4.358782 2.752959 4.569342 4.569318 18 O 2.408418 4.560872 3.345493 3.792770 4.193142 19 O 3.345930 3.933505 2.408273 4.193126 3.792738 20 H 3.751626 5.419194 3.751272 5.521637 5.521626 21 H 2.273320 3.892513 2.272864 4.814280 4.814224 22 H 4.935604 3.793014 4.305380 2.151728 1.085176 23 H 4.305389 4.488028 4.935577 1.085174 2.151730 11 12 13 14 15 11 H 0.000000 12 H 4.853666 0.000000 13 C 2.484201 3.632751 0.000000 14 H 2.477620 4.434124 1.077798 0.000000 15 C 3.632758 2.484141 1.447524 2.279216 0.000000 16 H 4.434207 2.477565 2.279191 2.786215 1.077802 17 C 4.107229 4.107352 2.326663 3.216200 2.326682 18 O 4.457784 2.928037 2.319855 3.274190 1.418469 19 O 2.927970 4.457864 1.418450 2.057687 2.319870 20 H 4.969673 4.969769 3.064133 3.755419 3.064154 21 H 4.232299 4.232514 3.000779 3.960779 3.000798 22 H 2.503095 4.297157 3.303139 3.086529 3.814362 23 H 4.297138 2.503126 3.814275 4.065608 3.303102 16 17 18 19 20 16 H 0.000000 17 C 3.216173 0.000000 18 O 2.057689 1.450324 0.000000 19 O 3.274152 1.450329 2.327930 0.000000 20 H 3.755365 1.098321 2.073726 2.073725 0.000000 21 H 3.960789 1.097810 2.082619 2.082618 1.860426 22 H 4.065842 5.448886 5.112758 4.504267 6.332069 23 H 3.086587 5.448905 4.504318 5.112702 6.332069 21 22 23 21 H 0.000000 22 H 5.772490 0.000000 23 H 5.772565 2.513546 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097652 1.1066072 1.0304286 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7769877889 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000062 0.000000 -0.000072 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.168442262079E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.08D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.07D-08 Max=5.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.70D-09 Max=7.88D-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 0.001361040 0.000228513 0.001899891 2 6 -0.040981323 -0.008425038 -0.016343328 3 6 -0.040972621 0.008420671 -0.016345454 4 6 0.001363280 -0.000225696 0.001899839 5 1 0.000444619 0.000225124 -0.000488928 6 1 0.000163400 -0.000170511 0.000773254 7 1 0.000445488 -0.000224314 -0.000489055 8 1 0.000163845 0.000170443 0.000773651 9 6 0.005335379 -0.010198759 -0.006518411 10 6 0.005334324 0.010197255 -0.006525419 11 1 0.000133149 0.000188707 -0.000092612 12 1 0.000134280 -0.000188928 -0.000092344 13 6 0.033050766 -0.018549508 0.023835331 14 1 -0.003061276 0.001984199 -0.002307569 15 6 0.033043750 0.018547773 0.023829339 16 1 -0.003060011 -0.001983088 -0.002305887 17 6 0.002570677 0.000000351 -0.001514247 18 8 0.000395616 -0.001222330 -0.001843139 19 8 0.000390318 0.001224049 -0.001842860 20 1 0.000223570 0.000000304 -0.000187548 21 1 0.000024649 0.000000226 -0.000079383 22 1 0.001748278 -0.000625036 0.001982061 23 1 0.001748802 0.000625593 0.001982815 ------------------------------------------------------------------- Cartesian Forces: Max 0.040981323 RMS 0.011084146 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 = 0.000017968 at pt 19 Maximum DWI gradient std dev = 0.006530931 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 0.77304 # 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 0.725023 0.771003 1.457113 2 6 0 1.046411 1.341017 0.094567 3 6 0 1.046310 -1.341041 0.094741 4 6 0 0.724854 -0.770846 1.457187 5 1 0 1.449749 1.145975 2.205486 6 1 0 -0.265708 1.157799 1.774943 7 1 0 1.449381 -1.145914 2.205704 8 1 0 -0.266003 -1.157406 1.774915 9 6 0 2.052395 0.682747 -0.694218 10 6 0 2.052365 -0.682945 -0.694091 11 1 0 0.956319 -2.425904 0.025461 12 1 0 0.956495 2.425879 0.025166 13 6 0 -0.554433 -0.731186 -0.937518 14 1 0 -0.410397 -1.383526 -1.785759 15 6 0 -0.554388 0.731188 -0.937512 16 1 0 -0.410430 1.383487 -1.785804 17 6 0 -2.337856 0.000022 0.376089 18 8 0 -1.677301 1.163588 -0.181565 19 8 0 -1.677351 -1.163563 -0.181596 20 1 0 -3.379674 0.000046 0.028146 21 1 0 -2.198363 0.000002 1.465114 22 1 0 2.671285 -1.260207 -1.372815 23 1 0 2.671319 1.259860 -1.373063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511535 0.000000 3 C 2.533774 2.682059 0.000000 4 C 1.541849 2.533792 1.511527 0.000000 5 H 1.107201 2.157939 3.286831 2.181657 0.000000 6 H 1.110034 2.139834 3.284611 2.191313 1.768700 7 H 2.181663 3.286961 2.157940 1.107201 2.291889 8 H 2.191322 3.284528 2.139830 1.110035 2.904266 9 C 2.529413 1.437882 2.393822 2.916135 2.997673 10 C 2.916072 2.393814 1.437878 2.529428 3.480752 11 H 3.510461 3.768632 1.090791 2.200598 4.213585 12 H 2.200605 1.090792 3.768633 3.510469 2.575897 13 C 3.102875 2.814592 1.999965 2.715283 4.173602 14 H 4.055538 3.616774 2.379093 3.490111 5.078243 15 C 2.715273 1.999910 2.814590 3.102765 3.750607 16 H 3.490114 2.379072 3.616849 4.055491 4.409883 17 C 3.338300 3.651135 3.651053 3.338143 4.359570 18 O 2.934374 2.743418 3.710468 3.492548 3.934052 19 O 3.492751 3.710535 2.743390 2.934353 4.561894 20 H 4.414165 4.625240 4.625179 4.414021 5.420082 21 H 3.023358 3.768990 3.768849 3.023155 3.894885 22 H 3.990268 3.399969 2.191072 3.469435 4.481752 23 H 3.469430 2.191084 3.399969 3.990339 3.783016 6 7 8 9 10 6 H 0.000000 7 H 2.904166 0.000000 8 H 2.315205 1.768688 0.000000 9 C 3.419947 3.480974 3.854576 0.000000 10 C 3.854598 2.997790 3.419932 1.365691 0.000000 11 H 4.170966 2.575839 2.482689 3.373875 2.181050 12 H 2.482645 4.213714 4.170858 2.181060 3.373877 13 C 3.317992 3.750616 2.760823 2.975560 2.618583 14 H 4.376970 4.409877 3.570767 3.395039 2.783478 15 C 2.760932 4.173537 3.317712 2.618560 2.975598 16 H 3.570826 5.078278 4.376724 2.783542 3.395193 17 C 2.755183 4.359338 2.754800 4.570117 4.570094 18 O 2.412582 4.561688 3.347624 3.795347 4.193181 19 O 3.348059 3.933951 2.412441 4.193167 3.795316 20 H 3.753462 5.419848 3.753111 5.522252 5.522241 21 H 2.274124 3.894564 2.273671 4.816410 4.816354 22 H 4.937718 3.783109 4.306557 2.149090 1.084878 23 H 4.306563 4.482015 4.937692 1.084876 2.149093 11 12 13 14 15 11 H 0.000000 12 H 4.851783 0.000000 13 C 2.466124 3.629976 0.000000 14 H 2.496995 4.433894 1.079726 0.000000 15 C 3.629983 2.466070 1.462374 2.283039 0.000000 16 H 4.433976 2.496934 2.283018 2.767013 1.079730 17 C 4.106049 4.106175 2.332558 3.209812 2.332575 18 O 4.456822 2.927969 2.328619 3.265926 1.421042 19 O 2.927899 4.456904 1.421025 2.055942 2.328634 20 H 4.968508 4.968605 3.073954 3.744480 3.073972 21 H 4.231977 4.232194 3.001630 3.959691 3.001650 22 H 2.501027 4.299080 3.297666 3.111670 3.815771 23 H 4.299064 2.501053 3.815684 4.081027 3.297634 16 17 18 19 20 16 H 0.000000 17 C 3.209786 0.000000 18 O 2.055942 1.449550 0.000000 19 O 3.265890 1.449555 2.327151 0.000000 20 H 3.744427 1.098385 2.072651 2.072650 0.000000 21 H 3.959697 1.097923 2.082545 2.082544 1.860208 22 H 4.081255 5.453286 5.118990 4.509875 6.337588 23 H 3.111723 5.453307 4.509926 5.118936 6.337589 21 22 23 21 H 0.000000 22 H 5.775416 0.000000 23 H 5.775491 2.520067 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9132335 1.1097268 1.0328377 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9388416960 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000028 0.000000 -0.000029 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.245801286271E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-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 0.001310245 0.000176805 0.001890207 2 6 -0.047986516 -0.010493564 -0.020498959 3 6 -0.047978757 0.010490286 -0.020502063 4 6 0.001313105 -0.000174497 0.001890462 5 1 0.000628352 0.000326410 -0.000766231 6 1 0.000233263 -0.000215332 0.001036423 7 1 0.000629159 -0.000325770 -0.000766216 8 1 0.000233664 0.000215327 0.001036825 9 6 0.005235999 -0.009499479 -0.006913159 10 6 0.005235517 0.009497699 -0.006919543 11 1 0.000005929 0.000291222 -0.000166624 12 1 0.000006778 -0.000291416 -0.000166325 13 6 0.039084392 -0.020275835 0.028640272 14 1 -0.003256802 0.002450044 -0.002312158 15 6 0.039078714 0.020274032 0.028633598 16 1 -0.003255830 -0.002449239 -0.002310817 17 6 0.003347738 0.000000399 -0.001933833 18 8 0.000823219 -0.001499029 -0.002227023 19 8 0.000818410 0.001500866 -0.002227085 20 1 0.000288127 0.000000284 -0.000244929 21 1 0.000031840 0.000000184 -0.000101261 22 1 0.002086456 -0.000783881 0.002463853 23 1 0.002087000 0.000784484 0.002464589 ------------------------------------------------------------------- Cartesian Forces: Max 0.047986516 RMS 0.012980249 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 = 0.000015272 at pt 45 Maximum DWI gradient std dev = 0.004538899 at pt 35 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.03070 # 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 0.725431 0.771049 1.457706 2 6 0 1.029439 1.337198 0.087101 3 6 0 1.029340 -1.337223 0.087274 4 6 0 0.725263 -0.770891 1.457780 5 1 0 1.452657 1.147475 2.201822 6 1 0 -0.264624 1.156888 1.779580 7 1 0 1.452292 -1.147411 2.202041 8 1 0 -0.264918 -1.156495 1.779553 9 6 0 2.054065 0.679714 -0.696532 10 6 0 2.054035 -0.679912 -0.696407 11 1 0 0.955944 -2.424597 0.024605 12 1 0 0.956124 2.424572 0.024311 13 6 0 -0.540561 -0.738071 -0.927230 14 1 0 -0.423278 -1.373296 -1.795060 15 6 0 -0.540518 0.738071 -0.927227 16 1 0 -0.423308 1.373260 -1.795099 17 6 0 -2.336610 0.000022 0.375379 18 8 0 -1.677024 1.163181 -0.182164 19 8 0 -1.677076 -1.163156 -0.182194 20 1 0 -3.378394 0.000047 0.027063 21 1 0 -2.198215 0.000002 1.464668 22 1 0 2.680190 -1.263658 -1.362219 23 1 0 2.680226 1.263314 -1.362464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513772 0.000000 3 C 2.532835 2.674420 0.000000 4 C 1.541939 2.532849 1.513764 0.000000 5 H 1.106464 2.164983 3.290019 2.182390 0.000000 6 H 1.110263 2.138129 3.280065 2.190836 1.768454 7 H 2.182395 3.290145 2.164983 1.106463 2.294886 8 H 2.190845 3.279979 2.138124 1.110265 2.904591 9 C 2.532657 1.447834 2.394253 2.917367 2.996823 10 C 2.917306 2.394246 1.447830 2.532673 3.478610 11 H 3.509853 3.763032 1.091649 2.200443 4.212683 12 H 2.200450 1.091650 3.763034 3.509860 2.572756 13 C 3.093234 2.792939 1.962853 2.700308 4.161630 14 H 4.061801 3.605508 2.377936 3.501858 5.084139 15 C 2.700300 1.962799 2.792940 3.093127 3.732466 16 H 3.501856 2.377908 3.605583 4.061751 4.421040 17 C 3.337965 3.633377 3.633297 3.337809 4.360170 18 O 2.935087 2.725386 3.694458 3.492998 3.934277 19 O 3.493202 3.694524 2.725362 2.935067 4.562649 20 H 4.413906 4.606579 4.606521 4.413763 5.420813 21 H 3.023618 3.755467 3.755328 3.023416 3.897300 22 H 3.989122 3.404403 2.198124 3.466548 4.474683 23 H 3.466542 2.198135 3.404403 3.989192 3.771536 6 7 8 9 10 6 H 0.000000 7 H 2.904491 0.000000 8 H 2.313383 1.768442 0.000000 9 C 3.425660 3.478827 3.857505 0.000000 10 C 3.857528 2.996939 3.425646 1.359626 0.000000 11 H 4.170942 2.572701 2.485645 3.370854 2.183938 12 H 2.485602 4.212808 4.170834 2.183946 3.370855 13 C 3.315695 3.732474 2.752769 2.965708 2.605492 14 H 4.382356 4.421040 3.584681 3.399830 2.797302 15 C 2.752877 4.161569 3.315418 2.605473 2.965747 16 H 3.584735 5.084169 4.382109 2.797362 3.399980 17 C 2.757398 4.359940 2.757018 4.570449 4.570426 18 O 2.417303 4.562443 3.350116 3.797281 4.193118 19 O 3.350549 3.934179 2.417165 4.193104 3.797252 20 H 3.755683 5.420582 3.755335 5.522423 5.522412 21 H 2.275154 3.896982 2.274703 4.818161 4.818106 22 H 4.939825 3.771631 4.307654 2.147526 1.084498 23 H 4.307658 4.474943 4.939800 1.084497 2.147528 11 12 13 14 15 11 H 0.000000 12 H 4.849169 0.000000 13 C 2.447425 3.625991 0.000000 14 H 2.513696 4.431327 1.081847 0.000000 15 C 3.625997 2.447376 1.476142 2.285771 0.000000 16 H 4.431408 2.513631 2.285752 2.746555 1.081852 17 C 4.103990 4.104118 2.338239 3.202756 2.338257 18 O 4.455045 2.926980 2.336970 3.256843 1.423898 19 O 2.926909 4.455129 1.423882 2.053656 2.336986 20 H 4.966426 4.966525 3.083632 3.733485 3.083649 21 H 4.230979 4.231196 3.002290 3.957546 3.002310 22 H 2.498817 4.300920 3.292217 3.135424 3.816948 23 H 4.300907 2.498839 3.816863 4.095191 3.292188 16 17 18 19 20 16 H 0.000000 17 C 3.202730 0.000000 18 O 2.053655 1.448739 0.000000 19 O 3.256808 1.448743 2.326336 0.000000 20 H 3.733433 1.098471 2.071549 2.071548 0.000000 21 H 3.957551 1.098046 2.082469 2.082469 1.859981 22 H 4.095414 5.457510 5.125172 4.515343 6.342988 23 H 3.135472 5.457532 4.515393 5.125122 6.342989 21 22 23 21 H 0.000000 22 H 5.778145 0.000000 23 H 5.778219 2.526972 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9171455 1.1130842 1.0353651 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1303076896 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000009 0.000000 0.000014 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.332475819782E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.58D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-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 0.001064878 0.000097662 0.001581554 2 6 -0.052010425 -0.012078341 -0.023659220 3 6 -0.052003638 0.012075835 -0.023663201 4 6 0.001068096 -0.000095759 0.001582069 5 1 0.000816075 0.000418633 -0.001071726 6 1 0.000311295 -0.000237241 0.001274447 7 1 0.000816866 -0.000418138 -0.001071620 8 1 0.000311658 0.000237277 0.001274883 9 6 0.004499418 -0.007971148 -0.006678905 10 6 0.004499297 0.007969386 -0.006684683 11 1 -0.000197249 0.000405552 -0.000262673 12 1 -0.000196601 -0.000405738 -0.000262364 13 6 0.042723381 -0.020307737 0.031858403 14 1 -0.003110491 0.002771286 -0.002034722 15 6 0.042718337 0.020305711 0.031851264 16 1 -0.003109715 -0.002770673 -0.002033682 17 6 0.004037783 0.000000430 -0.002273327 18 8 0.001408403 -0.001696379 -0.002494869 19 8 0.001403927 0.001698322 -0.002495122 20 1 0.000345703 0.000000266 -0.000292529 21 1 0.000042861 0.000000160 -0.000120159 22 1 0.002279804 -0.000895715 0.002837743 23 1 0.002280336 0.000896350 0.002838439 ------------------------------------------------------------------- Cartesian Forces: Max 0.052010425 RMS 0.014097164 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 = 0.000010981 at pt 45 Maximum DWI gradient std dev = 0.003257070 at pt 35 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.28836 # 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 0.725720 0.771065 1.458133 2 6 0 1.012489 1.333157 0.079190 3 6 0 1.012392 -1.333183 0.079362 4 6 0 0.725553 -0.770907 1.458208 5 1 0 1.456107 1.149211 2.197194 6 1 0 -0.263300 1.155988 1.784803 7 1 0 1.455746 -1.149145 2.197414 8 1 0 -0.263592 -1.155595 1.784778 9 6 0 2.055345 0.677393 -0.698577 10 6 0 2.055314 -0.677592 -0.698454 11 1 0 0.954741 -2.422926 0.023409 12 1 0 0.954923 2.422901 0.023117 13 6 0 -0.526603 -0.744406 -0.916698 14 1 0 -0.434449 -1.362630 -1.802423 15 6 0 -0.526561 0.744406 -0.916698 16 1 0 -0.434476 1.362596 -1.802459 17 6 0 -2.335227 0.000023 0.374611 18 8 0 -1.676610 1.162758 -0.182782 19 8 0 -1.676662 -1.162732 -0.182812 20 1 0 -3.376980 0.000048 0.025877 21 1 0 -2.198025 0.000003 1.464181 22 1 0 2.689111 -1.267262 -1.350961 23 1 0 2.689150 1.266921 -1.351203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516466 0.000000 3 C 2.532005 2.666340 0.000000 4 C 1.541972 2.532017 1.516458 0.000000 5 H 1.105744 2.171768 3.293079 2.183269 0.000000 6 H 1.110423 2.137321 3.275956 2.190301 1.768183 7 H 2.183273 3.293201 2.171767 1.105744 2.298356 8 H 2.190309 3.275867 2.137316 1.110424 2.905096 9 C 2.535365 1.456879 2.394860 2.918500 2.994527 10 C 2.918440 2.394854 1.456874 2.535382 3.475778 11 H 3.508912 3.756942 1.092701 2.200078 4.211517 12 H 2.200083 1.092702 3.756944 3.508918 2.569063 13 C 3.082984 2.770716 1.925435 2.684916 4.148885 14 H 4.065695 3.591847 2.373885 3.511047 5.087286 15 C 2.684910 1.925382 2.770720 3.082879 3.713645 16 H 3.511043 2.373853 3.591921 4.065642 4.429115 17 C 3.337353 3.615485 3.615407 3.337198 4.360809 18 O 2.935509 2.707198 3.678202 3.493178 3.934258 19 O 3.493381 3.678267 2.707176 2.935492 4.563305 20 H 4.413386 4.587752 4.587696 4.413244 5.421616 21 H 3.023716 3.742045 3.741910 3.023516 3.900086 22 H 3.987568 3.408603 2.204894 3.463143 4.466436 23 H 3.463135 2.204905 3.408603 3.987637 3.758374 6 7 8 9 10 6 H 0.000000 7 H 2.904996 0.000000 8 H 2.311583 1.768172 0.000000 9 C 3.431085 3.475993 3.860617 0.000000 10 C 3.860641 2.994644 3.431072 1.354985 0.000000 11 H 4.170702 2.569011 2.488551 3.368171 2.185987 12 H 2.488508 4.211639 4.170594 2.185993 3.368171 13 C 3.313448 3.713652 2.745219 2.955595 2.591985 14 H 4.386447 4.429120 3.597231 3.402828 2.808370 15 C 2.745326 4.148827 3.313175 2.591969 2.955636 16 H 3.597282 5.087313 4.386200 2.808427 3.402976 17 C 2.760033 4.360581 2.759655 4.570305 4.570282 18 O 2.422577 4.563099 3.353009 3.798566 4.192858 19 O 3.353441 3.934163 2.422443 4.192845 3.798538 20 H 3.758327 5.421388 3.757982 5.522118 5.522107 21 H 2.276458 3.899771 2.276010 4.819495 4.819441 22 H 4.941851 3.758471 4.308572 2.146847 1.084056 23 H 4.308573 4.466693 4.941827 1.084054 2.146849 11 12 13 14 15 11 H 0.000000 12 H 4.845827 0.000000 13 C 2.428088 3.620774 0.000000 14 H 2.527398 4.426419 1.084067 0.000000 15 C 3.620781 2.428042 1.488813 2.287487 0.000000 16 H 4.426499 2.527331 2.287469 2.725225 1.084071 17 C 4.100965 4.101094 2.343668 3.195193 2.343685 18 O 4.452376 2.924947 2.344872 3.247120 1.426977 19 O 2.924875 4.452461 1.426962 2.050900 2.344888 20 H 4.963327 4.963427 3.093107 3.722642 3.093123 21 H 4.229225 4.229442 3.002730 3.954450 3.002751 22 H 2.496497 4.302651 3.286758 3.157458 3.817845 23 H 4.302640 2.496516 3.817761 4.107920 3.286733 16 17 18 19 20 16 H 0.000000 17 C 3.195168 0.000000 18 O 2.050898 1.447901 0.000000 19 O 3.247085 1.447905 2.325491 0.000000 20 H 3.722591 1.098574 2.070433 2.070433 0.000000 21 H 3.954453 1.098174 2.082393 2.082393 1.859745 22 H 4.108138 5.461464 5.131195 4.520561 6.348167 23 H 3.157503 5.461487 4.520610 5.131147 6.348169 21 22 23 21 H 0.000000 22 H 5.780579 0.000000 23 H 5.780653 2.534183 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9215345 1.1166907 1.0380234 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3533271745 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000050 0.000000 0.000055 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.424305617402E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.52D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-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 0.000725435 0.000014080 0.001070221 2 6 -0.053959194 -0.013190630 -0.025874161 3 6 -0.053953471 0.013188752 -0.025878941 4 6 0.000728872 -0.000012530 0.001070943 5 1 0.000996393 0.000493033 -0.001378935 6 1 0.000393616 -0.000236276 0.001476930 7 1 0.000997194 -0.000492667 -0.001378774 8 1 0.000393945 0.000236334 0.001477417 9 6 0.003453987 -0.006322891 -0.006112348 10 6 0.003454084 0.006321294 -0.006117578 11 1 -0.000437320 0.000512895 -0.000367814 12 1 -0.000436828 -0.000513069 -0.000367506 13 6 0.044564070 -0.019375558 0.033862250 14 1 -0.002750458 0.002958366 -0.001622746 15 6 0.044559292 0.019373239 0.033854774 16 1 -0.002749845 -0.002957910 -0.001621978 17 6 0.004640534 0.000000459 -0.002534702 18 8 0.002099629 -0.001828040 -0.002672070 19 8 0.002095434 0.001830070 -0.002672439 20 1 0.000396901 0.000000247 -0.000331705 21 1 0.000057508 0.000000146 -0.000136025 22 1 0.002364861 -0.000968005 0.003127268 23 1 0.002365362 0.000968662 0.003127919 ------------------------------------------------------------------- Cartesian Forces: Max 0.053959194 RMS 0.014669021 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 = 0.000007960 at pt 45 Maximum DWI gradient std dev = 0.002425034 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54602 # 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 0.725890 0.771057 1.458370 2 6 0 0.995582 1.328935 0.070911 3 6 0 0.995487 -1.328961 0.071082 4 6 0 0.725724 -0.770898 1.458445 5 1 0 1.460122 1.151143 2.191566 6 1 0 -0.261702 1.155150 1.790584 7 1 0 1.459763 -1.151077 2.191786 8 1 0 -0.261994 -1.154757 1.790561 9 6 0 2.056243 0.675628 -0.700368 10 6 0 2.056212 -0.675827 -0.700246 11 1 0 0.952658 -2.420920 0.021850 12 1 0 0.952841 2.420893 0.021559 13 6 0 -0.512625 -0.750213 -0.905951 14 1 0 -0.443785 -1.351700 -1.807935 15 6 0 -0.512585 0.750212 -0.905953 16 1 0 -0.443810 1.351667 -1.807969 17 6 0 -2.333703 0.000023 0.373792 18 8 0 -1.676035 1.162322 -0.183418 19 8 0 -1.676088 -1.162295 -0.183448 20 1 0 -3.375421 0.000049 0.024587 21 1 0 -2.197780 0.000003 1.463653 22 1 0 2.697981 -1.270989 -1.339024 23 1 0 2.698022 1.270650 -1.339264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519540 0.000000 3 C 2.531269 2.657896 0.000000 4 C 1.541955 2.531278 1.519533 0.000000 5 H 1.105052 2.178207 3.295945 2.184273 0.000000 6 H 1.110510 2.137344 3.272311 2.189747 1.767903 7 H 2.184277 3.296063 2.178206 1.105052 2.302220 8 H 2.189754 3.272219 2.137337 1.110512 2.905798 9 C 2.537537 1.465157 2.395562 2.919450 2.990779 10 C 2.919392 2.395557 1.465152 2.537554 3.472135 11 H 3.507666 3.750421 1.093907 2.199517 4.210085 12 H 2.199521 1.093908 3.750424 3.507670 2.564864 13 C 3.072164 2.748055 1.887841 2.669139 4.135396 14 H 4.067307 3.575982 2.367008 3.517715 5.087740 15 C 2.669134 1.887790 2.748061 3.072061 3.694177 16 H 3.517709 2.366972 3.576056 4.067253 4.434123 17 C 3.336451 3.597482 3.597406 3.336298 4.361477 18 O 2.935609 2.688863 3.661733 3.493065 3.933975 19 O 3.493267 3.661796 2.688843 2.935594 4.563826 20 H 4.412589 4.568780 4.568727 4.412449 5.422481 21 H 3.023640 3.728720 3.728586 3.023441 3.903233 22 H 3.985537 3.412577 2.211390 3.459150 4.456914 23 H 3.459140 2.211401 3.412576 3.985605 3.743453 6 7 8 9 10 6 H 0.000000 7 H 2.905700 0.000000 8 H 2.309907 1.767892 0.000000 9 C 3.436227 3.472347 3.863840 0.000000 10 C 3.863864 2.990897 3.436215 1.351455 0.000000 11 H 4.170296 2.564816 2.491361 3.365725 2.187374 12 H 2.491319 4.210205 4.170188 2.187379 3.365726 13 C 3.311295 3.694183 2.738184 2.945228 2.578134 14 H 4.389395 4.434131 3.608464 3.403954 2.816694 15 C 2.738289 4.135341 3.311026 2.578120 2.945271 16 H 3.608512 5.087765 4.389150 2.816749 3.404100 17 C 2.763115 4.361252 2.762739 4.569670 4.569648 18 O 2.428389 4.563621 3.356331 3.799212 4.192323 19 O 3.356761 3.933883 2.428257 4.192310 3.799184 20 H 3.761416 5.422255 3.761073 5.521317 5.521307 21 H 2.278079 3.902920 2.277632 4.820391 4.820338 22 H 4.943715 3.743552 4.309206 2.146864 1.083569 23 H 4.309206 4.457169 4.943692 1.083567 2.146866 11 12 13 14 15 11 H 0.000000 12 H 4.841813 0.000000 13 C 2.408138 3.614385 0.000000 14 H 2.537991 4.419284 1.086324 0.000000 15 C 3.614392 2.408096 1.500425 2.288305 0.000000 16 H 4.419363 2.537923 2.288290 2.703366 1.086329 17 C 4.096949 4.097078 2.348813 3.187299 2.348830 18 O 4.448795 2.921816 2.352311 3.236943 1.430213 19 O 2.921744 4.448881 1.430199 2.047780 2.352326 20 H 4.959169 4.959269 3.102321 3.712122 3.102335 21 H 4.226691 4.226909 3.002931 3.950556 3.002954 22 H 2.494088 4.304264 3.281273 3.177592 3.818447 23 H 4.304255 2.494104 3.818363 4.119141 3.281251 16 17 18 19 20 16 H 0.000000 17 C 3.187274 0.000000 18 O 2.047778 1.447048 0.000000 19 O 3.236909 1.447051 2.324617 0.000000 20 H 3.712071 1.098691 2.069313 2.069313 0.000000 21 H 3.950559 1.098304 2.082317 2.082317 1.859503 22 H 4.119355 5.465076 5.136968 4.525445 6.353046 23 H 3.177634 5.465099 4.525493 5.136922 6.353048 21 22 23 21 H 0.000000 22 H 5.782638 0.000000 23 H 5.782712 2.541638 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9264051 1.1205490 1.0408176 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6084040225 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000092 0.000000 0.000093 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.518348956334E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.50D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.81D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-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 0.000359315 -0.000061954 0.000435199 2 6 -0.054380616 -0.013841954 -0.027197247 3 6 -0.054376063 0.013840644 -0.027202741 4 6 0.000362883 0.000063180 0.000436074 5 1 0.001160918 0.000545420 -0.001669623 6 1 0.000476977 -0.000215459 0.001638461 7 1 0.001161746 -0.000545170 -0.001669435 8 1 0.000477279 0.000215525 0.001639006 9 6 0.002293218 -0.004860957 -0.005386780 10 6 0.002293436 0.004859601 -0.005391541 11 1 -0.000684384 0.000600932 -0.000472278 12 1 -0.000684022 -0.000601086 -0.000471976 13 6 0.044989423 -0.017921640 0.034879414 14 1 -0.002274456 0.003031602 -0.001172983 15 6 0.044984697 0.017918993 0.034871688 16 1 -0.002273996 -0.003031294 -0.001172463 17 6 0.005158335 0.000000488 -0.002723717 18 8 0.002851573 -0.001903935 -0.002776876 19 8 0.002847647 0.001906026 -0.002777314 20 1 0.000442473 0.000000228 -0.000363875 21 1 0.000075161 0.000000138 -0.000149005 22 1 0.002368996 -0.001007686 0.003348704 23 1 0.002369460 0.001008359 0.003349309 ------------------------------------------------------------------- Cartesian Forces: Max 0.054380616 RMS 0.014829105 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 = 0.000006224 at pt 45 Maximum DWI gradient std dev = 0.001904998 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80369 # 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 0.725948 0.771026 1.458397 2 6 0 0.978728 1.324576 0.062344 3 6 0 0.978634 -1.324602 0.062512 4 6 0 0.725783 -0.770867 1.458472 5 1 0 1.464716 1.153230 2.184911 6 1 0 -0.259801 1.154421 1.796893 7 1 0 1.464361 -1.153163 2.185131 8 1 0 -0.260091 -1.154027 1.796872 9 6 0 2.056775 0.674283 -0.701920 10 6 0 2.056744 -0.674483 -0.701800 11 1 0 0.949679 -2.418623 0.019916 12 1 0 0.949863 2.418596 0.019626 13 6 0 -0.498692 -0.755524 -0.895018 14 1 0 -0.451263 -1.340634 -1.811760 15 6 0 -0.498653 0.755522 -0.895023 16 1 0 -0.451287 1.340602 -1.811792 17 6 0 -2.332028 0.000023 0.372924 18 8 0 -1.675282 1.161873 -0.184072 19 8 0 -1.675336 -1.161847 -0.184102 20 1 0 -3.373703 0.000050 0.023188 21 1 0 -2.197464 0.000004 1.463083 22 1 0 2.706756 -1.274816 -1.326367 23 1 0 2.706798 1.274479 -1.326605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522918 0.000000 3 C 2.530613 2.649177 0.000000 4 C 1.541893 2.530620 1.522912 0.000000 5 H 1.104392 2.184224 3.298561 2.185380 0.000000 6 H 1.110527 2.138122 3.269151 2.189209 1.767631 7 H 2.185384 3.298675 2.184224 1.104392 2.306394 8 H 2.189216 3.269057 2.138115 1.110529 2.906712 9 C 2.539179 1.472808 2.396307 2.920153 2.985584 10 C 2.920097 2.396303 1.472803 2.539197 3.467583 11 H 3.506159 3.743552 1.095233 2.198789 4.208397 12 H 2.198793 1.095235 3.743554 3.506162 2.560212 13 C 3.060827 2.725091 1.850190 2.653016 4.121198 14 H 4.066800 3.558157 2.357490 3.522001 5.085638 15 C 2.653012 1.850142 2.725099 3.060726 3.674096 16 H 3.521993 2.357452 3.558230 4.066746 4.436193 17 C 3.335253 3.579386 3.579311 3.335101 4.362161 18 O 2.935365 2.670385 3.645083 3.492642 3.933413 19 O 3.492844 3.645145 2.670367 2.935351 4.564179 20 H 4.411504 4.549676 4.549624 4.411365 5.423391 21 H 3.023381 3.715475 3.715343 3.023183 3.906729 22 H 3.982961 3.416348 2.217627 3.454497 4.446025 23 H 3.454486 2.217637 3.416346 3.983029 3.726689 6 7 8 9 10 6 H 0.000000 7 H 2.906614 0.000000 8 H 2.308448 1.767620 0.000000 9 C 3.441093 3.467792 3.867111 0.000000 10 C 3.867135 2.985703 3.441082 1.348767 0.000000 11 H 4.169788 2.560165 2.494057 3.363448 2.188262 12 H 2.494014 4.208514 4.169680 2.188266 3.363448 13 C 3.309281 3.674100 2.731667 2.934628 2.564011 14 H 4.391393 4.436204 3.618507 3.403218 2.822387 15 C 2.731772 4.121147 3.309016 2.564000 2.934672 16 H 3.618554 5.085663 4.391148 2.822440 3.403362 17 C 2.766667 4.361938 2.766294 4.568534 4.568513 18 O 2.434719 4.563975 3.360103 3.799231 4.191451 19 O 3.360531 3.933324 2.434591 4.191438 3.799204 20 H 3.764968 5.423169 3.764628 5.520005 5.519996 21 H 2.280054 3.906419 2.279609 4.820834 4.820782 22 H 4.945341 3.726790 4.309454 2.147416 1.083051 23 H 4.309450 4.446278 4.945319 1.083050 2.147418 11 12 13 14 15 11 H 0.000000 12 H 4.837220 0.000000 13 C 2.387631 3.606927 0.000000 14 H 2.545532 4.410096 1.088586 0.000000 15 C 3.606935 2.387592 1.511046 2.288346 0.000000 16 H 4.410174 2.545463 2.288333 2.681237 1.088590 17 C 4.091951 4.092081 2.353646 3.179227 2.353664 18 O 4.444320 2.917573 2.359284 3.226474 1.433537 19 O 2.917501 4.444406 1.433524 2.044404 2.359299 20 H 4.953950 4.954050 3.111219 3.702043 3.111232 21 H 4.223387 4.223604 3.002880 3.946026 3.002903 22 H 2.491605 4.305771 3.275762 3.195782 3.818766 23 H 4.305763 2.491618 3.818683 4.128867 3.275743 16 17 18 19 20 16 H 0.000000 17 C 3.179202 0.000000 18 O 2.044402 1.446187 0.000000 19 O 3.226441 1.446189 2.323720 0.000000 20 H 3.701992 1.098818 2.068194 2.068193 0.000000 21 H 3.946029 1.098432 2.082242 2.082242 1.859256 22 H 4.129078 5.468285 5.142426 4.529929 6.357559 23 H 3.195822 5.468309 4.529976 5.142382 6.357562 21 22 23 21 H 0.000000 22 H 5.784252 0.000000 23 H 5.784326 2.549295 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9317434 1.1246585 1.0437488 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8952487027 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.612309988516E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-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 0.000009439 -0.000125049 -0.000260763 2 6 -0.053560395 -0.014039116 -0.027669144 3 6 -0.053557091 0.014038355 -0.027675249 4 6 0.000013074 0.000125977 -0.000259790 5 1 0.001303851 0.000574320 -0.001930767 6 1 0.000558553 -0.000178908 0.001756872 7 1 0.001304713 -0.000574176 -0.001930577 8 1 0.000558835 0.000178966 0.001757477 9 6 0.001120663 -0.003668017 -0.004591641 10 6 0.001120928 0.003666937 -0.004596011 11 1 -0.000917076 0.000661971 -0.000568642 12 1 -0.000916816 -0.000662100 -0.000568347 13 6 0.044217471 -0.016181423 0.035023996 14 1 -0.001753297 0.003012795 -0.000744248 15 6 0.044212647 0.016178430 0.035016088 16 1 -0.001752980 -0.003012629 -0.000743950 17 6 0.005593233 0.000000511 -0.002847039 18 8 0.003623836 -0.001929541 -0.002820426 19 8 0.003620163 0.001931667 -0.002820898 20 1 0.000482731 0.000000209 -0.000389989 21 1 0.000095148 0.000000136 -0.000159268 22 1 0.002310971 -0.001020245 0.003510881 23 1 0.002311398 0.001020929 0.003511436 ------------------------------------------------------------------- Cartesian Forces: Max 0.053560395 RMS 0.014642947 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= -0.0010568897 Current lowest Hessian eigenvalue = 0.0006212333 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005341 at pt 67 Maximum DWI gradient std dev = 0.001579331 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 2.06136 # 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 0.725901 0.770977 1.458200 2 6 0 0.961932 1.320125 0.053561 3 6 0 0.961838 -1.320152 0.053727 4 6 0 0.725738 -0.770818 1.458275 5 1 0 1.469915 1.155432 2.177191 6 1 0 -0.257559 1.153837 1.803713 7 1 0 1.469562 -1.155364 2.177413 8 1 0 -0.257848 -1.153444 1.803695 9 6 0 2.056949 0.673252 -0.703248 10 6 0 2.056918 -0.673452 -0.703128 11 1 0 0.945802 -2.416094 0.017597 12 1 0 0.945988 2.416067 0.017308 13 6 0 -0.484861 -0.760373 -0.883926 14 1 0 -0.456930 -1.329508 -1.814101 15 6 0 -0.484824 0.760370 -0.883933 16 1 0 -0.456953 1.329477 -1.814131 17 6 0 -2.330190 0.000023 0.372006 18 8 0 -1.674327 1.161415 -0.184744 19 8 0 -1.674382 -1.161387 -0.184774 20 1 0 -3.371804 0.000050 0.021669 21 1 0 -2.197062 0.000004 1.462466 22 1 0 2.715415 -1.278735 -1.312919 23 1 0 2.715459 1.278401 -1.313155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526527 0.000000 3 C 2.530026 2.640277 0.000000 4 C 1.541795 2.530031 1.526521 0.000000 5 H 1.103771 2.189744 3.300871 2.186567 0.000000 6 H 1.110475 2.139590 3.266497 2.188721 1.767386 7 H 2.186570 3.300982 2.189744 1.103770 2.310795 8 H 2.188727 3.266401 2.139583 1.110477 2.907846 9 C 2.540294 1.479955 2.397068 2.920555 2.978932 10 C 2.920500 2.397066 1.479950 2.540312 3.462027 11 H 3.504442 3.736427 1.096655 2.197935 4.206464 12 H 2.197937 1.096657 3.736430 3.504444 2.555151 13 C 3.049022 2.701956 1.812591 2.636583 4.106324 14 H 4.064367 3.538628 2.345586 3.524100 5.081148 15 C 2.636580 1.812546 2.701965 3.048924 3.653431 16 H 3.524091 2.345548 3.538700 4.064313 4.435512 17 C 3.333749 3.561200 3.561126 3.333598 4.362850 18 O 2.934757 2.651762 3.628279 3.491897 3.932560 19 O 3.492099 3.628341 2.651744 2.934746 4.564333 20 H 4.410118 4.530439 4.530388 4.409980 5.424336 21 H 3.022934 3.702293 3.702163 3.022738 3.910570 22 H 3.979772 3.419949 2.223616 3.449103 4.433656 23 H 3.449091 2.223625 3.419946 3.979838 3.707967 6 7 8 9 10 6 H 0.000000 7 H 2.907750 0.000000 8 H 2.307281 1.767376 0.000000 9 C 3.445687 3.462234 3.870383 0.000000 10 C 3.870406 2.979051 3.445678 1.346704 0.000000 11 H 4.169257 2.555106 2.496639 3.361298 2.188795 12 H 2.496596 4.206578 4.169149 2.188798 3.361297 13 C 3.307457 3.653435 2.725683 2.923820 2.549683 14 H 4.392645 4.435524 3.627544 3.400680 2.825615 15 C 2.725786 4.106276 3.307196 2.549676 2.923865 16 H 3.627590 5.081173 4.392403 2.825667 3.400823 17 C 2.770717 4.362629 2.770346 4.566880 4.566859 18 O 2.441567 4.564130 3.364353 3.798627 4.190185 19 O 3.364779 3.932474 2.441442 4.190172 3.798601 20 H 3.769009 5.424117 3.768671 5.518157 5.518148 21 H 2.282422 3.910263 2.281979 4.820807 4.820756 22 H 4.946654 3.708070 4.309208 2.148379 1.082511 23 H 4.309202 4.433907 4.946633 1.082510 2.148381 11 12 13 14 15 11 H 0.000000 12 H 4.832161 0.000000 13 C 2.366634 3.598517 0.000000 14 H 2.550185 4.399042 1.090834 0.000000 15 C 3.598524 2.366599 1.520743 2.287702 0.000000 16 H 4.399119 2.550116 2.287692 2.658985 1.090838 17 C 4.085995 4.086126 2.358137 3.171092 2.358154 18 O 4.438985 2.912221 2.365788 3.215829 1.436879 19 O 2.912149 4.439071 1.436867 2.040872 2.365803 20 H 4.947676 4.947775 3.119741 3.692461 3.119752 21 H 4.219333 4.219550 3.002559 3.941009 3.002583 22 H 2.489053 4.307196 3.270245 3.212092 3.818837 23 H 4.307189 2.489064 3.818755 4.137172 3.270229 16 17 18 19 20 16 H 0.000000 17 C 3.171067 0.000000 18 O 2.040870 1.445323 0.000000 19 O 3.215796 1.445325 2.322802 0.000000 20 H 3.692411 1.098952 2.067075 2.067074 0.000000 21 H 3.941011 1.098556 2.082168 2.082168 1.859009 22 H 4.137379 5.471045 5.147519 4.533961 6.361655 23 H 3.212130 5.471069 4.534007 5.147477 6.361659 21 22 23 21 H 0.000000 22 H 5.785358 0.000000 23 H 5.785433 2.557137 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9375278 1.1290210 1.0468178 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2133624008 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000178 0.000000 0.000154 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.704181110910E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.38D-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 -0.000295278 -0.000172684 -0.000966775 2 6 -0.051620128 -0.013778808 -0.027309778 3 6 -0.051618119 0.013778582 -0.027316366 4 6 -0.000291626 0.000173332 -0.000965752 5 1 0.001420704 0.000579306 -0.002152216 6 1 0.000635863 -0.000130813 0.001831307 7 1 0.001421607 -0.000579256 -0.002152046 8 1 0.000636134 0.000130852 0.001831968 9 6 -0.000007684 -0.002730580 -0.003769286 10 6 -0.000007450 0.002729797 -0.003773321 11 1 -0.001120187 0.000690904 -0.000650811 12 1 -0.001120009 -0.000691000 -0.000650526 13 6 0.042353603 -0.014267667 0.034331717 14 1 -0.001237437 0.002921139 -0.000370872 15 6 0.042348608 0.014264332 0.034323707 16 1 -0.001237259 -0.002921115 -0.000370767 17 6 0.005944531 0.000000534 -0.002910166 18 8 0.004378155 -0.001906708 -0.002808093 19 8 0.004374751 0.001908841 -0.002808563 20 1 0.000517464 0.000000192 -0.000410418 21 1 0.000116855 0.000000133 -0.000166944 22 1 0.002203256 -0.001009322 0.003616745 23 1 0.002203647 0.001010008 0.003617255 ------------------------------------------------------------------- Cartesian Forces: Max 0.051620128 RMS 0.014135517 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 = 0.000005088 at pt 29 Maximum DWI gradient std dev = 0.001387292 at pt 71 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.31904 # 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 0.725762 0.770913 1.457762 2 6 0 0.945196 1.315636 0.044632 3 6 0 0.945103 -1.315662 0.044796 4 6 0 0.725599 -0.770753 1.457838 5 1 0 1.475762 1.157708 2.168343 6 1 0 -0.254926 1.153436 1.811055 7 1 0 1.475414 -1.157640 2.168565 8 1 0 -0.255214 -1.153042 1.811040 9 6 0 2.056765 0.672453 -0.704359 10 6 0 2.056734 -0.672653 -0.704241 11 1 0 0.941022 -2.413396 0.014884 12 1 0 0.941209 2.413368 0.014596 13 6 0 -0.471195 -0.764786 -0.872701 14 1 0 -0.460878 -1.318338 -1.815175 15 6 0 -0.471159 0.764782 -0.872711 16 1 0 -0.460901 1.318306 -1.815206 17 6 0 -2.328167 0.000023 0.371036 18 8 0 -1.673147 1.160947 -0.185436 19 8 0 -1.673203 -1.160919 -0.185467 20 1 0 -3.369694 0.000051 0.020011 21 1 0 -2.196552 0.000005 1.461796 22 1 0 2.723965 -1.282753 -1.298556 23 1 0 2.724010 1.282422 -1.298790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530298 0.000000 3 C 2.529501 2.631298 0.000000 4 C 1.541666 2.529504 1.530292 0.000000 5 H 1.103194 2.194673 3.302818 2.187813 0.000000 6 H 1.110355 2.141694 3.264382 2.188309 1.767189 7 H 2.187815 3.302925 2.194674 1.103194 2.315348 8 H 2.188315 3.264284 2.141687 1.110357 2.909212 9 C 2.540872 1.486693 2.397837 2.920606 2.970766 10 C 2.920552 2.397836 1.486688 2.540891 3.455356 11 H 3.502578 3.729152 1.098149 2.196997 4.204297 12 H 2.196999 1.098151 3.729154 3.502579 2.549717 13 C 3.036797 2.678771 1.775152 2.619879 4.090791 14 H 4.060197 3.517633 2.331584 3.524230 5.074426 15 C 2.619878 1.775111 2.678781 3.036702 3.632203 16 H 3.524220 2.331547 3.517704 4.060144 4.432281 17 C 3.331925 3.542919 3.542846 3.331775 4.363533 18 O 2.933767 2.632979 3.611348 3.490817 3.931401 19 O 3.491018 3.611410 2.632963 2.933757 4.564256 20 H 4.408413 4.511058 4.511007 4.408277 5.425306 21 H 3.022290 3.689149 3.689020 3.022095 3.914764 22 H 3.975883 3.423419 2.229356 3.442864 4.419643 23 H 3.442850 2.229364 3.423415 3.975949 3.687097 6 7 8 9 10 6 H 0.000000 7 H 2.909117 0.000000 8 H 2.306479 1.767178 0.000000 9 C 3.450010 3.455561 3.873617 0.000000 10 C 3.873640 2.970885 3.450002 1.345105 0.000000 11 H 4.168791 2.549674 2.499129 3.359263 2.189096 12 H 2.499086 4.204409 4.168683 2.189098 3.359263 13 C 3.305888 3.632206 2.720267 2.912829 2.535211 14 H 4.393362 4.432295 3.635802 3.396423 2.826563 15 C 2.720369 4.090747 3.305631 2.535206 2.912876 16 H 3.635846 5.074451 4.393123 2.826615 3.396564 17 C 2.775310 4.363315 2.774942 4.564675 4.564654 18 O 2.448956 4.564056 3.369124 3.797387 4.188468 19 O 3.369548 3.931318 2.448835 4.188456 3.797363 20 H 3.773581 5.425090 3.773246 5.515731 5.515722 21 H 2.285235 3.914460 2.284794 4.820282 4.820231 22 H 4.947574 3.687202 4.308355 2.149664 1.081956 23 H 4.308345 4.419892 4.947555 1.081955 2.149665 11 12 13 14 15 11 H 0.000000 12 H 4.826764 0.000000 13 C 2.345225 3.589268 0.000000 14 H 2.552174 4.386290 1.093062 0.000000 15 C 3.589275 2.345193 1.529568 2.286424 0.000000 16 H 4.386367 2.552106 2.286415 2.636644 1.093065 17 C 4.079097 4.079227 2.362236 3.162967 2.362253 18 O 4.432825 2.905757 2.371808 3.205074 1.440162 19 O 2.905686 4.432911 1.440151 2.037268 2.371822 20 H 4.940346 4.940446 3.127812 3.683377 3.127822 21 H 4.214550 4.214766 3.001939 3.935623 3.001964 22 H 2.486436 4.308584 3.264765 3.226669 3.818712 23 H 4.308579 2.486444 3.818631 4.144167 3.264751 16 17 18 19 20 16 H 0.000000 17 C 3.162942 0.000000 18 O 2.037266 1.444457 0.000000 19 O 3.205041 1.444459 2.321867 0.000000 20 H 3.683326 1.099089 2.065952 2.065951 0.000000 21 H 3.935625 1.098672 2.082094 2.082094 1.858764 22 H 4.144371 5.473307 5.152213 4.537499 6.365287 23 H 3.226706 5.473331 4.537544 5.152173 6.365292 21 22 23 21 H 0.000000 22 H 5.785888 0.000000 23 H 5.785963 2.565174 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9437357 1.1336440 1.0500283 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5624852526 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.792028988092E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=6.27D-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 -0.000532492 -0.000203161 -0.001639779 2 6 -0.048580942 -0.013046208 -0.026118247 3 6 -0.048580219 0.013046495 -0.026125139 4 6 -0.000528861 0.000203544 -0.001638753 5 1 0.001507448 0.000560109 -0.002324191 6 1 0.000706518 -0.000075060 0.001861039 7 1 0.001508391 -0.000560141 -0.002324063 8 1 0.000706786 0.000075070 0.001861750 9 6 -0.001057694 -0.002003670 -0.002936460 10 6 -0.001057557 0.002003194 -0.002940210 11 1 -0.001282256 0.000684110 -0.000713360 12 1 -0.001282140 -0.000684168 -0.000713085 13 6 0.039427855 -0.012224767 0.032784009 14 1 -0.000762619 0.002771336 -0.000072220 15 6 0.039422677 0.012221123 0.032776013 16 1 -0.000762569 -0.002771452 -0.000072279 17 6 0.006206400 0.000000553 -0.002915955 18 8 0.005075339 -0.001834050 -0.002740465 19 8 0.005072206 0.001836158 -0.002740912 20 1 0.000545842 0.000000173 -0.000424902 21 1 0.000139766 0.000000133 -0.000171979 22 1 0.002053879 -0.000976529 0.003664361 23 1 0.002054240 0.000977208 0.003664827 ------------------------------------------------------------------- Cartesian Forces: Max 0.048580942 RMS 0.013307432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005221 at pt 29 Maximum DWI gradient std dev = 0.001307806 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.57672 # 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 0.725542 0.770836 1.457062 2 6 0 0.928521 1.311165 0.035623 3 6 0 0.928428 -1.311191 0.035785 4 6 0 0.725381 -0.770676 1.457138 5 1 0 1.482345 1.160020 2.158250 6 1 0 -0.251826 1.153256 1.818967 7 1 0 1.482001 -1.159952 2.158473 8 1 0 -0.252113 -1.152862 1.818954 9 6 0 2.056209 0.671826 -0.705250 10 6 0 2.056178 -0.672027 -0.705133 11 1 0 0.935308 -2.410601 0.011758 12 1 0 0.935494 2.410574 0.011471 13 6 0 -0.457762 -0.768773 -0.861369 14 1 0 -0.463227 -1.307080 -1.815207 15 6 0 -0.457728 0.768768 -0.861381 16 1 0 -0.463249 1.307047 -1.815238 17 6 0 -2.325919 0.000023 0.370002 18 8 0 -1.671706 1.160473 -0.186153 19 8 0 -1.671762 -1.160444 -0.186184 20 1 0 -3.367325 0.000052 0.018185 21 1 0 -2.195906 0.000005 1.461062 22 1 0 2.732436 -1.286887 -1.283083 23 1 0 2.732483 1.286559 -1.283316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534160 0.000000 3 C 2.529037 2.622357 0.000000 4 C 1.541512 2.529039 1.534155 0.000000 5 H 1.102670 2.198889 3.304326 2.189096 0.000000 6 H 1.110166 2.144404 3.262857 2.188005 1.767062 7 H 2.189098 3.304429 2.198891 1.102669 2.319972 8 H 2.188010 3.262759 2.144397 1.110167 2.910823 9 C 2.540880 1.493093 2.398621 2.920246 2.960960 10 C 2.920194 2.398621 1.493088 2.540900 3.447411 11 H 3.500636 3.721849 1.099694 2.196030 4.201906 12 H 2.196031 1.099696 3.721851 3.500636 2.543932 13 C 3.024190 2.655657 1.737994 2.602942 4.074599 14 H 4.054460 3.495388 2.315791 3.522607 5.065589 15 C 2.602943 1.737958 2.655667 3.024098 3.610421 16 H 3.522598 2.315756 3.495458 4.054408 4.426688 17 C 3.329754 3.524525 3.524452 3.329606 4.364207 18 O 2.932366 2.614014 3.594312 3.489380 3.929920 19 O 3.489580 3.594374 2.613998 2.932358 4.563915 20 H 4.406363 4.491504 4.491454 4.406229 5.426298 21 H 3.021432 3.676011 3.675883 3.021239 3.919341 22 H 3.971177 3.426802 2.234827 3.435631 4.403732 23 H 3.435615 2.234834 3.426798 3.971242 3.663773 6 7 8 9 10 6 H 0.000000 7 H 2.910730 0.000000 8 H 2.306118 1.767052 0.000000 9 C 3.454051 3.447613 3.876782 0.000000 10 C 3.876805 2.961079 3.454045 1.343853 0.000000 11 H 4.168497 2.543891 2.501567 3.357362 2.189275 12 H 2.501523 4.202016 4.168390 2.189276 3.357362 13 C 3.304664 3.610422 2.715501 2.901680 2.520647 14 H 4.393763 4.426702 3.643553 3.390520 2.825412 15 C 2.715601 4.074559 3.304411 2.520645 2.901728 16 H 3.643596 5.065616 4.393527 2.825464 3.390660 17 C 2.780522 4.363992 2.780158 4.561856 4.561836 18 O 2.456953 4.563717 3.374495 3.795469 4.186229 19 O 3.374916 3.929840 2.456836 4.186217 3.795445 20 H 3.778760 5.426086 3.778429 5.512654 5.512646 21 H 2.288565 3.919041 2.288126 4.819204 4.819154 22 H 4.948013 3.663879 4.306755 2.151217 1.081390 23 H 4.306742 4.403979 4.947996 1.081389 2.151218 11 12 13 14 15 11 H 0.000000 12 H 4.821175 0.000000 13 C 2.323487 3.579282 0.000000 14 H 2.551756 4.371969 1.095268 0.000000 15 C 3.579289 2.323460 1.537541 2.284503 0.000000 16 H 4.372046 2.551689 2.284497 2.614127 1.095271 17 C 4.071247 4.071377 2.365869 3.154882 2.365885 18 O 4.425863 2.898155 2.377302 3.194222 1.443297 19 O 2.898084 4.425949 1.443287 2.033661 2.377315 20 H 4.931930 4.932029 3.135325 3.674739 3.135333 21 H 4.209039 4.209254 3.000975 3.929960 3.001000 22 H 2.483751 4.309998 3.259394 3.239726 3.818468 23 H 4.309994 2.483757 3.818388 4.149991 3.259384 16 17 18 19 20 16 H 0.000000 17 C 3.154858 0.000000 18 O 2.033659 1.443588 0.000000 19 O 3.194188 1.443589 2.320917 0.000000 20 H 3.674688 1.099228 2.064813 2.064812 0.000000 21 H 3.929962 1.098778 2.082015 2.082016 1.858526 22 H 4.150191 5.475015 5.156481 4.540500 6.368406 23 H 3.239763 5.475040 4.540544 5.156442 6.368411 21 22 23 21 H 0.000000 22 H 5.785757 0.000000 23 H 5.785831 2.573445 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503488 1.1385467 1.0533893 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9429674168 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.873869575650E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.96D-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 -0.000681039 -0.000214212 -0.002240238 2 6 -0.044403715 -0.011817422 -0.024077714 3 6 -0.044404178 0.011818170 -0.024084665 4 6 -0.000677463 0.000214350 -0.002239248 5 1 0.001559496 0.000515935 -0.002435373 6 1 0.000768001 -0.000015261 0.001844403 7 1 0.001560477 -0.000516036 -0.002435303 8 1 0.000768275 0.000015229 0.001845152 9 6 -0.002002076 -0.001438631 -0.002095496 10 6 -0.002002104 0.001438467 -0.002098993 11 1 -0.001393603 0.000638698 -0.000750991 12 1 -0.001393531 -0.000638718 -0.000750731 13 6 0.035422785 -0.010062273 0.030323903 14 1 -0.000354294 0.002572663 0.000141274 15 6 0.035417502 0.010058387 0.030316090 16 1 -0.000354354 -0.002572914 0.000141081 17 6 0.006365141 0.000000568 -0.002863277 18 8 0.005671166 -0.001706589 -0.002613692 19 8 0.005668306 0.001708638 -0.002614100 20 1 0.000566240 0.000000154 -0.000432438 21 1 0.000163455 0.000000134 -0.000174109 22 1 0.001867587 -0.000921092 0.003647019 23 1 0.001867925 0.000921753 0.003647445 ------------------------------------------------------------------- Cartesian Forces: Max 0.044404178 RMS 0.012145076 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 = 0.000005558 at pt 19 Maximum DWI gradient std dev = 0.001351420 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.83440 # 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 0.725261 0.770750 1.456067 2 6 0 0.911907 1.306793 0.026604 3 6 0 0.911814 -1.306819 0.026763 4 6 0 0.725101 -0.770591 1.456143 5 1 0 1.489818 1.162319 2.146713 6 1 0 -0.248134 1.153345 1.827556 7 1 0 1.489479 -1.162253 2.146936 8 1 0 -0.248420 -1.152951 1.827547 9 6 0 2.055240 0.671332 -0.705901 10 6 0 2.055209 -0.671532 -0.705785 11 1 0 0.928580 -2.407802 0.008181 12 1 0 0.928767 2.407774 0.007896 13 6 0 -0.444661 -0.772319 -0.849964 14 1 0 -0.464096 -1.295623 -1.814423 15 6 0 -0.444629 0.772312 -0.849979 16 1 0 -0.464119 1.295589 -1.814455 17 6 0 -2.323387 0.000024 0.368890 18 8 0 -1.669951 1.159994 -0.186902 19 8 0 -1.670008 -1.159965 -0.186933 20 1 0 -3.364625 0.000052 0.016142 21 1 0 -2.195075 0.000006 1.460246 22 1 0 2.740894 -1.291169 -1.266189 23 1 0 2.740943 1.290844 -1.266419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538032 0.000000 3 C 2.528637 2.613612 0.000000 4 C 1.541341 2.528636 1.538028 0.000000 5 H 1.102210 2.202208 3.305287 2.190393 0.000000 6 H 1.109901 2.147712 3.262014 2.187844 1.767037 7 H 2.190395 3.305387 2.202210 1.102210 2.324572 8 H 2.187848 3.261916 2.147705 1.109903 2.912699 9 C 2.540242 1.499194 2.399438 2.919391 2.949267 10 C 2.919340 2.399439 1.499190 2.540263 3.437940 11 H 3.498701 3.714678 1.101268 2.195099 4.199295 12 H 2.195099 1.101269 3.714680 3.498700 2.537810 13 C 3.011238 2.632746 1.701283 2.585822 4.057722 14 H 4.047291 3.472079 2.298525 3.519439 5.054687 15 C 2.585825 1.701252 2.632755 3.011149 3.588086 16 H 3.519430 2.298492 3.472146 4.047240 4.418878 17 C 3.327195 3.505985 3.505910 3.327048 4.364873 18 O 2.930511 2.594826 3.577195 3.487553 3.928092 19 O 3.487753 3.577258 2.594809 2.930505 4.563267 20 H 4.403921 4.471734 4.471683 4.403789 5.427321 21 H 3.020335 3.662834 3.662707 3.020143 3.924366 22 H 3.965471 3.430148 2.239979 3.427173 4.385510 23 H 3.427156 2.239986 3.430143 3.965536 3.637486 6 7 8 9 10 6 H 0.000000 7 H 2.912609 0.000000 8 H 2.306296 1.767028 0.000000 9 C 3.457784 3.438139 3.879847 0.000000 10 C 3.879869 2.949386 3.457780 1.342864 0.000000 11 H 4.168518 2.537769 2.504011 3.355643 2.189446 12 H 2.503967 4.199403 4.168413 2.189447 3.355643 13 C 3.303924 3.588085 2.711541 2.890395 2.506052 14 H 4.394097 4.418892 3.651138 3.383014 2.822315 15 C 2.711639 4.057686 3.303677 2.506053 2.890444 16 H 3.651181 5.054715 4.393865 2.822367 3.383153 17 C 2.786490 4.364662 2.786129 4.558311 4.558291 18 O 2.465693 4.563071 3.380601 3.792782 4.183365 19 O 3.381019 3.928015 2.465581 4.183354 3.792759 20 H 3.784682 5.427113 3.784354 5.508802 5.508794 21 H 2.292528 3.924070 2.292092 4.817473 4.817424 22 H 4.947847 3.637593 4.304219 2.153011 1.080817 23 H 4.304203 4.385754 4.947832 1.080816 2.153012 11 12 13 14 15 11 H 0.000000 12 H 4.815576 0.000000 13 C 2.301523 3.568643 0.000000 14 H 2.549190 4.356152 1.097454 0.000000 15 C 3.568651 2.301500 1.544630 2.281860 0.000000 16 H 4.356227 2.549127 2.281855 2.591212 1.097457 17 C 4.062391 4.062522 2.368909 3.146826 2.368924 18 O 4.418098 2.889331 2.382188 3.183232 1.446161 19 O 2.889261 4.418184 1.446152 2.030111 2.382200 20 H 4.922341 4.922439 3.142115 3.666444 3.142121 21 H 4.202767 4.202982 2.999584 3.924079 2.999609 22 H 2.481002 4.311528 3.254260 3.251545 3.818212 23 H 4.311524 2.481006 3.818133 4.154803 3.254253 16 17 18 19 20 16 H 0.000000 17 C 3.146802 0.000000 18 O 2.030110 1.442710 0.000000 19 O 3.183197 1.442711 2.319958 0.000000 20 H 3.666393 1.099367 2.063640 2.063639 0.000000 21 H 3.924081 1.098873 2.081927 2.081928 1.858301 22 H 4.154999 5.476094 5.160292 4.542914 6.370949 23 H 3.251582 5.476119 4.542957 5.160256 6.370955 21 22 23 21 H 0.000000 22 H 5.784840 0.000000 23 H 5.784914 2.582012 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573566 1.1437660 1.0569187 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3561547671 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.947602605077E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.39D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.56D-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 -0.000716206 -0.000201970 -0.002727230 2 6 -0.039020849 -0.010066273 -0.021166673 3 6 -0.039022272 0.010067380 -0.021173334 4 6 -0.000712715 0.000201877 -0.002726313 5 1 0.001570406 0.000444975 -0.002470613 6 1 0.000817213 0.000044954 0.001777788 7 1 0.001571417 -0.000445128 -0.002470621 8 1 0.000817505 -0.000045037 0.001778559 9 6 -0.002810051 -0.000992765 -0.001239462 10 6 -0.002810300 0.000992916 -0.001242727 11 1 -0.001444481 0.000552447 -0.000757982 12 1 -0.001444439 -0.000552433 -0.000757741 13 6 0.030302170 -0.007779730 0.026868859 14 1 -0.000031203 0.002328125 0.000264326 15 6 0.030296978 0.007775727 0.026861493 16 1 -0.000031350 -0.002328497 0.000264036 17 6 0.006394825 0.000000578 -0.002745249 18 8 0.006109755 -0.001514632 -0.002418816 19 8 0.006107163 0.001516586 -0.002419162 20 1 0.000575836 0.000000135 -0.000430945 21 1 0.000187497 0.000000135 -0.000172687 22 1 0.001646388 -0.000839399 0.003552051 23 1 0.001646713 0.000840029 0.003552442 ------------------------------------------------------------------- Cartesian Forces: Max 0.039022272 RMS 0.010629409 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 = 0.000006013 at pt 19 Maximum DWI gradient std dev = 0.001563831 at pt 36 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.09207 # 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 0.724950 0.770662 1.454718 2 6 0 0.895361 1.302640 0.017660 3 6 0 0.895267 -1.302665 0.017816 4 6 0 0.724793 -0.770503 1.454795 5 1 0 1.498458 1.164531 2.133393 6 1 0 -0.243636 1.153778 1.837030 7 1 0 1.498124 -1.164466 2.133616 8 1 0 -0.243920 -1.153385 1.837025 9 6 0 2.053776 0.670942 -0.706252 10 6 0 2.053745 -0.671142 -0.706138 11 1 0 0.920673 -2.405126 0.004086 12 1 0 0.920860 2.405099 0.003802 13 6 0 -0.432049 -0.775367 -0.838547 14 1 0 -0.463599 -1.283777 -1.813071 15 6 0 -0.432020 0.775358 -0.838566 16 1 0 -0.463623 1.283741 -1.813105 17 6 0 -2.320467 0.000024 0.367669 18 8 0 -1.667797 1.159518 -0.187689 19 8 0 -1.667855 -1.159488 -0.187720 20 1 0 -3.361475 0.000053 0.013809 21 1 0 -2.193976 0.000007 1.459318 22 1 0 2.749453 -1.295640 -1.247359 23 1 0 2.749503 1.295318 -1.247587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541809 0.000000 3 C 2.528315 2.605305 0.000000 4 C 1.541165 2.528314 1.541806 0.000000 5 H 1.101838 2.204343 3.305535 2.191669 0.000000 6 H 1.109550 2.151646 3.262017 2.187879 1.767156 7 H 2.191671 3.305632 2.204346 1.101838 2.328997 8 H 2.187882 3.261918 2.151640 1.109551 2.914868 9 C 2.538801 1.504997 2.400322 2.917890 2.935233 10 C 2.917841 2.400324 1.504993 2.538822 3.426511 11 H 3.496895 3.707877 1.102839 2.194292 4.196456 12 H 2.194293 1.102841 3.707879 3.496894 2.531361 13 C 2.997985 2.610214 1.665284 2.568603 4.040110 14 H 4.038789 3.447884 2.280137 3.514922 5.041673 15 C 2.568609 1.665259 2.610222 2.997900 3.565213 16 H 3.514914 2.280109 3.447949 4.038740 4.408948 17 C 3.324173 3.487243 3.487168 3.324028 4.365553 18 O 2.928130 2.575350 3.560038 3.485286 3.925891 19 O 3.485484 3.560102 2.575333 2.928127 4.562255 20 H 4.401014 4.451673 4.451622 4.400884 5.428406 21 H 3.018951 3.649552 3.649425 3.018761 3.929957 22 H 3.958464 3.433510 2.244710 3.417112 4.364277 23 H 3.417094 2.244716 3.433505 3.958527 3.607388 6 7 8 9 10 6 H 0.000000 7 H 2.914781 0.000000 8 H 2.307163 1.767147 0.000000 9 C 3.461144 3.426707 3.882762 0.000000 10 C 3.882783 2.935351 3.461142 1.342085 0.000000 11 H 4.169065 2.531321 2.506552 3.354206 2.189742 12 H 2.506508 4.196562 4.168960 2.189743 3.354207 13 C 3.303909 3.565209 2.708686 2.878999 2.491499 14 H 4.394690 4.408960 3.659025 3.373893 2.817382 15 C 2.708783 4.040078 3.303668 2.491503 2.879050 16 H 3.659067 5.041703 4.394463 2.817435 3.374031 17 C 2.793456 4.365346 2.793100 4.553838 4.553819 18 O 2.475430 4.562062 3.387685 3.789158 4.179710 19 O 3.388099 3.925818 2.475323 4.179699 3.789135 20 H 3.791587 5.428203 3.791264 5.503955 5.503947 21 H 2.297320 3.929666 2.296888 4.814898 4.814850 22 H 4.946887 3.607495 4.300459 2.155043 1.080244 23 H 4.300440 4.364518 4.946875 1.080243 2.155044 11 12 13 14 15 11 H 0.000000 12 H 4.810225 0.000000 13 C 2.279475 3.557425 0.000000 14 H 2.544738 4.338843 1.099624 0.000000 15 C 3.557432 2.279456 1.550725 2.278310 0.000000 16 H 4.338917 2.544678 2.278307 2.567518 1.099627 17 C 4.052399 4.052529 2.371142 3.138748 2.371156 18 O 4.409494 2.879112 2.386308 3.172010 1.448573 19 O 2.879042 4.409581 1.448565 2.026684 2.386319 20 H 4.911392 4.911490 3.147908 3.658333 3.147912 21 H 4.195641 4.195855 2.997629 3.918015 2.997654 22 H 2.478207 4.313308 3.249579 3.262495 3.818104 23 H 4.313304 2.478209 3.818026 4.158789 3.249576 16 17 18 19 20 16 H 0.000000 17 C 3.138723 0.000000 18 O 2.026683 1.441814 0.000000 19 O 3.171974 1.441814 2.319006 0.000000 20 H 3.658281 1.099506 2.062403 2.062401 0.000000 21 H 3.918016 1.098953 2.081817 2.081818 1.858104 22 H 4.158982 5.476418 5.163603 4.544665 6.372818 23 H 3.262533 5.476444 4.544707 5.163569 6.372824 21 22 23 21 H 0.000000 22 H 5.782931 0.000000 23 H 5.783006 2.590958 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647563 1.1493688 1.0606483 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8048317615 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.101101224355 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-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 -0.000604559 -0.000160050 -0.003051371 2 6 -0.032376477 -0.007780322 -0.017382859 3 6 -0.032378471 0.007781611 -0.017388768 4 6 -0.000601168 0.000159741 -0.003050550 5 1 0.001529784 0.000344117 -0.002407700 6 1 0.000849718 0.000101214 0.001654127 7 1 0.001530810 -0.000344297 -0.002407796 8 1 0.000850039 -0.000101359 0.001654896 9 6 -0.003436486 -0.000631346 -0.000354624 10 6 -0.003437000 0.000631811 -0.000357661 11 1 -0.001423049 0.000424549 -0.000727410 12 1 -0.001423031 -0.000424509 -0.000727199 13 6 0.024055425 -0.005394877 0.022328066 14 1 0.000191603 0.002033185 0.000295157 15 6 0.024050686 0.005390954 0.022321517 16 1 0.000191400 -0.002033661 0.000294813 17 6 0.006249202 0.000000584 -0.002546005 18 8 0.006311779 -0.001241841 -0.002139874 19 8 0.006309446 0.001243664 -0.002140144 20 1 0.000569797 0.000000115 -0.000416553 21 1 0.000211234 0.000000135 -0.000166417 22 1 0.001389502 -0.000723958 0.003357994 23 1 0.001389816 0.000724536 0.003358361 ------------------------------------------------------------------- Cartesian Forces: Max 0.032378471 RMS 0.008748711 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 = 0.000006465 at pt 19 Maximum DWI gradient std dev = 0.002058780 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 = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 3.34971 # 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 0.724683 0.770586 1.452908 2 6 0 0.878912 1.298924 0.008922 3 6 0 0.878817 -1.298948 0.009075 4 6 0 0.724527 -0.770427 1.452985 5 1 0 1.508783 1.166501 2.117705 6 1 0 -0.237927 1.154689 1.847780 7 1 0 1.508456 -1.166436 2.117927 8 1 0 -0.238209 -1.154297 1.847780 9 6 0 2.051653 0.670644 -0.706160 10 6 0 2.051621 -0.670844 -0.706048 11 1 0 0.911261 -2.402791 -0.000652 12 1 0 0.911448 2.402763 -0.000935 13 6 0 -0.420221 -0.777789 -0.827262 14 1 0 -0.461838 -1.271245 -1.811480 15 6 0 -0.420195 0.777778 -0.827284 16 1 0 -0.461864 1.271206 -1.811516 17 6 0 -2.316982 0.000024 0.366294 18 8 0 -1.665097 1.159066 -0.188527 19 8 0 -1.665156 -1.159035 -0.188558 20 1 0 -3.357667 0.000054 0.011063 21 1 0 -2.192446 0.000008 1.458229 22 1 0 2.758310 -1.300335 -1.225714 23 1 0 2.758362 1.300016 -1.225940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545323 0.000000 3 C 2.528118 2.597872 0.000000 4 C 1.541012 2.528115 1.545321 0.000000 5 H 1.101598 2.204823 3.304787 2.192851 0.000000 6 H 1.109088 2.156278 3.263171 2.188207 1.767483 7 H 2.192853 3.304880 2.204827 1.101597 2.332937 8 H 2.188209 3.263074 2.156272 1.109089 2.917352 9 C 2.536220 1.510430 2.401333 2.915451 2.918012 10 C 2.915403 2.401336 1.510426 2.536241 3.412344 11 H 3.495421 3.701868 1.104362 2.193751 4.193365 12 H 2.193751 1.104363 3.701869 3.495420 2.524638 13 C 2.984534 2.588375 1.630511 2.551476 4.021710 14 H 4.029036 3.423045 2.261093 3.509275 5.026375 15 C 2.551484 1.630494 2.588381 2.984452 3.541895 16 H 3.509270 2.261071 3.423108 4.028989 4.396953 17 C 3.320575 3.468226 3.468150 3.320432 4.366301 18 O 2.925110 2.555489 3.542933 3.482499 3.923299 19 O 3.482697 3.542999 2.555471 2.925109 4.560796 20 H 4.397524 4.431215 4.431163 4.397395 5.429629 21 H 3.017194 3.636057 3.635930 3.017006 3.936332 22 H 3.949603 3.436947 2.248822 3.404777 4.338784 23 H 3.404758 2.248826 3.436942 3.949666 3.572008 6 7 8 9 10 6 H 0.000000 7 H 2.917268 0.000000 8 H 2.308986 1.767474 0.000000 9 C 3.463969 3.412535 3.885420 0.000000 10 C 3.885439 2.918128 3.463970 1.341488 0.000000 11 H 4.170491 2.524598 2.509327 3.353243 2.190353 12 H 2.509283 4.193469 4.170388 2.190353 3.353243 13 C 3.305079 3.541889 2.707533 2.867540 2.477123 14 H 4.396075 4.396963 3.667952 3.363079 2.810683 15 C 2.707628 4.021682 3.304845 2.477131 2.867591 16 H 3.667993 5.026408 4.395854 2.810738 3.363216 17 C 2.801878 4.366099 2.801527 4.548060 4.548041 18 O 2.486640 4.560606 3.396204 3.784273 4.174972 19 O 3.396612 3.923231 2.486539 4.174961 3.784251 20 H 3.799933 5.429432 3.799615 5.497712 5.497704 21 H 2.303298 3.936047 2.302871 4.811102 4.811054 22 H 4.944789 3.572114 4.294976 2.157327 1.079686 23 H 4.294953 4.339021 4.944780 1.079685 2.157327 11 12 13 14 15 11 H 0.000000 12 H 4.805554 0.000000 13 C 2.257600 3.545712 0.000000 14 H 2.538679 4.319991 1.101779 0.000000 15 C 3.545717 2.257587 1.555567 2.273516 0.000000 16 H 4.320063 2.538623 2.273515 2.542451 1.101780 17 C 4.041005 4.041135 2.372187 3.130556 2.372200 18 O 4.399970 2.867151 2.389373 3.160414 1.450232 19 O 2.867082 4.400056 1.450225 2.023472 2.389382 20 H 4.898729 4.898826 3.152208 3.650163 3.152210 21 H 4.187454 4.187667 2.994865 3.911787 2.994891 22 H 2.475435 4.315544 3.245748 3.273121 3.818402 23 H 4.315541 2.475435 3.818326 4.162203 3.245749 16 17 18 19 20 16 H 0.000000 17 C 3.130531 0.000000 18 O 2.023472 1.440888 0.000000 19 O 3.160376 1.440888 2.318101 0.000000 20 H 3.650110 1.099643 2.061053 2.061051 0.000000 21 H 3.911789 1.099013 2.081662 2.081663 1.857963 22 H 4.162391 5.475766 5.166327 4.545625 6.373838 23 H 3.273161 5.475793 4.545666 5.166296 6.373845 21 22 23 21 H 0.000000 22 H 5.779656 0.000000 23 H 5.779731 2.600351 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9725388 1.1554744 1.0646307 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2935154333 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.106188103106 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-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 -0.000297717 -0.000079217 -0.003142072 2 6 -0.024508113 -0.005001831 -0.012800317 3 6 -0.024510091 0.005003043 -0.012804902 4 6 -0.000294432 0.000078707 -0.003141356 5 1 0.001419168 0.000209498 -0.002212328 6 1 0.000858122 0.000146685 0.001460186 7 1 0.001420182 -0.000209671 -0.002212516 8 1 0.000858486 -0.000146901 0.001460920 9 6 -0.003803064 -0.000327355 0.000576394 10 6 -0.003803860 0.000328121 0.000573604 11 1 -0.001312710 0.000258304 -0.000650086 12 1 -0.001312716 -0.000258255 -0.000649919 13 6 0.016794012 -0.002993911 0.016643260 14 1 0.000300111 0.001673363 0.000236480 15 6 0.016790251 0.002990350 0.016638004 16 1 0.000299897 -0.001673902 0.000236134 17 6 0.005845521 0.000000591 -0.002234365 18 8 0.006150788 -0.000863058 -0.001750077 19 8 0.006148688 0.000864702 -0.001750246 20 1 0.000539517 0.000000098 -0.000381922 21 1 0.000233061 0.000000131 -0.000152792 22 1 0.001092296 -0.000561584 0.003028783 23 1 0.001092602 0.000562091 0.003029136 ------------------------------------------------------------------- Cartesian Forces: Max 0.024510091 RMS 0.006526403 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 = 0.000006681 at pt 19 Maximum DWI gradient std dev = 0.003135043 at pt 73 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 = 0.25755 NET REACTION COORDINATE UP TO THIS POINT = 3.60726 # 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 0.724664 0.770559 1.450430 2 6 0 0.862670 1.296112 0.000640 3 6 0 0.862573 -1.296136 0.000790 4 6 0 0.724511 -0.770400 1.450508 5 1 0 1.521821 1.167835 2.098654 6 1 0 -0.230159 1.156336 1.860549 7 1 0 1.521504 -1.167772 2.098874 8 1 0 -0.230438 -1.155947 1.860556 9 6 0 2.048527 0.670446 -0.705237 10 6 0 2.048495 -0.670645 -0.705127 11 1 0 0.899708 -2.401236 -0.006246 12 1 0 0.899895 2.401209 -0.006528 13 6 0 -0.409823 -0.779325 -0.816537 14 1 0 -0.458962 -1.257637 -1.810212 15 6 0 -0.409799 0.779312 -0.816562 16 1 0 -0.458989 1.257592 -1.810252 17 6 0 -2.312593 0.000025 0.364693 18 8 0 -1.661587 1.158708 -0.189414 19 8 0 -1.661648 -1.158677 -0.189445 20 1 0 -3.352822 0.000055 0.007717 21 1 0 -2.190119 0.000009 1.456894 22 1 0 2.767804 -1.305187 -1.199683 23 1 0 2.767860 1.304873 -1.199906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548270 0.000000 3 C 2.528181 2.592248 0.000000 4 C 1.540959 2.528177 1.548270 0.000000 5 H 1.101582 2.202861 3.302543 2.193754 0.000000 6 H 1.108472 2.161729 3.266096 2.189027 1.768124 7 H 2.193755 3.302631 2.202866 1.101581 2.335608 8 H 2.189029 3.266001 2.161725 1.108473 2.920114 9 C 2.531706 1.515249 2.402583 2.911407 2.895966 10 C 2.911361 2.402587 1.515246 2.531728 3.393904 11 H 3.494686 3.697540 1.105746 2.193730 4.189976 12 H 2.193730 1.105747 3.697541 3.494684 2.517894 13 C 2.971252 2.567967 1.598158 2.535011 4.002627 14 H 4.018250 3.398166 2.242246 3.502899 5.008558 15 C 2.535021 1.598149 2.567972 2.971173 3.518606 16 H 3.502896 2.242230 3.398224 4.018206 4.383060 17 C 3.316244 3.448865 3.448788 3.316104 4.367280 18 O 2.921291 2.535128 3.526163 3.479118 3.920386 19 O 3.479313 3.526230 2.535109 2.921293 4.558786 20 H 4.393289 4.410236 4.410183 4.393163 5.431194 21 H 3.014921 3.622165 3.622038 3.014737 3.943878 22 H 3.937797 3.440505 2.251916 3.388887 4.306662 23 H 3.388867 2.251918 3.440499 3.937858 3.528723 6 7 8 9 10 6 H 0.000000 7 H 2.920035 0.000000 8 H 2.312283 1.768116 0.000000 9 C 3.465798 3.394088 3.887504 0.000000 10 C 3.887521 2.896079 3.465802 1.341091 0.000000 11 H 4.173469 2.517854 2.512553 3.353148 2.191596 12 H 2.512510 4.190077 4.173369 2.191596 3.353150 13 C 3.308451 3.518598 2.709400 2.856171 2.463240 14 H 4.399330 4.383067 3.679280 3.350519 2.802341 15 C 2.709491 4.002603 3.308226 2.463252 2.856222 16 H 3.679320 5.008594 4.399118 2.802399 3.350654 17 C 2.812680 4.367085 2.812338 4.540218 4.540198 18 O 2.500267 4.558601 3.407079 3.777489 4.168598 19 O 3.407479 3.920324 2.500174 4.168588 3.777468 20 H 3.810642 5.431004 3.810332 5.489289 5.489281 21 H 2.311162 3.943602 2.310742 4.805249 4.805202 22 H 4.940840 3.528828 4.286816 2.159852 1.079183 23 H 4.286789 4.306893 4.940835 1.079182 2.159853 11 12 13 14 15 11 H 0.000000 12 H 4.802445 0.000000 13 C 2.236524 3.533734 0.000000 14 H 2.531422 4.299643 1.103897 0.000000 15 C 3.533738 2.236516 1.558637 2.266918 0.000000 16 H 4.299712 2.531373 2.266918 2.515229 1.103898 17 C 4.027720 4.027849 2.371333 3.122158 2.371345 18 O 4.389418 2.852796 2.390851 3.148336 1.450597 19 O 2.852728 4.389504 1.450592 2.020676 2.390858 20 H 4.883687 4.883784 3.154056 3.641576 3.154055 21 H 4.177773 4.177984 2.990870 3.905453 2.990895 22 H 2.472933 4.318574 3.243555 3.284361 3.819565 23 H 4.318572 2.472933 3.819492 4.165491 3.243560 16 17 18 19 20 16 H 0.000000 17 C 3.122131 0.000000 18 O 2.020677 1.439927 0.000000 19 O 3.148294 1.439926 2.317385 0.000000 20 H 3.641521 1.099776 2.059517 2.059515 0.000000 21 H 3.905454 1.099047 2.081408 2.081410 1.857953 22 H 4.165673 5.473690 5.168262 4.545557 6.373659 23 H 3.284405 5.473719 4.545598 5.168234 6.373668 21 22 23 21 H 0.000000 22 H 5.774248 0.000000 23 H 5.774323 2.610060 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9806069 1.1622852 1.0689376 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8264858665 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000579 0.000000 0.000297 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.109837677823 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.24D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.61D-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 0.000267417 0.000048711 -0.002882583 2 6 -0.015767831 -0.001948129 -0.007724831 3 6 -0.015769093 0.001948935 -0.007727522 4 6 0.000270617 -0.000049414 -0.002881952 5 1 0.001203689 0.000041807 -0.001832685 6 1 0.000828307 0.000167338 0.001171921 7 1 0.001204641 -0.000041914 -0.001832952 8 1 0.000828732 -0.000167632 0.001172569 9 6 -0.003755274 -0.000064366 0.001555911 10 6 -0.003756302 0.000065394 0.001553428 11 1 -0.001089275 0.000069809 -0.000513856 12 1 -0.001089316 -0.000069774 -0.000513750 13 6 0.009008700 -0.000845810 0.009926997 14 1 0.000280247 0.001221092 0.000102419 15 6 0.009006506 0.000842951 0.009923506 16 1 0.000280079 -0.001221627 0.000102133 17 6 0.005032952 0.000000611 -0.001752167 18 8 0.005405634 -0.000349366 -0.001208163 19 8 0.005403708 0.000350773 -0.001208211 20 1 0.000468885 0.000000086 -0.000312359 21 1 0.000248056 0.000000119 -0.000126864 22 1 0.000744319 -0.000332483 0.002504325 23 1 0.000744602 0.000332888 0.002504685 ------------------------------------------------------------------- Cartesian Forces: Max 0.015769093 RMS 0.004098316 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 = 0.000006122 at pt 28 Maximum DWI gradient std dev = 0.005674677 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 = 0.25719 NET REACTION COORDINATE UP TO THIS POINT = 3.86445 # 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 0.725627 0.770696 1.446921 2 6 0 0.847102 1.295350 -0.006579 3 6 0 0.847004 -1.295373 -0.006431 4 6 0 0.725478 -0.770538 1.447000 5 1 0 1.539560 1.167439 2.074985 6 1 0 -0.218471 1.159182 1.876584 7 1 0 1.539257 -1.167377 2.075201 8 1 0 -0.218743 -1.158798 1.876601 9 6 0 2.043728 0.670401 -0.702292 10 6 0 2.043695 -0.670599 -0.702185 11 1 0 0.884975 -2.401495 -0.012905 12 1 0 0.885161 2.401468 -0.013186 13 6 0 -0.402467 -0.779560 -0.807981 14 1 0 -0.455591 -1.243049 -1.810592 15 6 0 -0.402444 0.779544 -0.808010 16 1 0 -0.455620 1.242997 -1.810636 17 6 0 -2.306717 0.000026 0.362828 18 8 0 -1.656888 1.158705 -0.190254 19 8 0 -1.656950 -1.158673 -0.190285 20 1 0 -3.346326 0.000056 0.003696 21 1 0 -2.186080 0.000011 1.455226 22 1 0 2.778345 -1.309523 -1.166893 23 1 0 2.778405 1.309214 -1.167110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550058 0.000000 3 C 2.528954 2.590724 0.000000 4 C 1.541235 2.528948 1.550058 0.000000 5 H 1.101978 2.197446 3.298086 2.193821 0.000000 6 H 1.107634 2.168016 3.271976 2.190754 1.769210 7 H 2.193823 3.298168 2.197451 1.101978 2.334816 8 H 2.190755 3.271886 2.168013 1.107635 2.922732 9 C 2.523205 1.518714 2.404296 2.904056 2.866095 10 C 2.904013 2.404300 1.518712 2.523227 3.368265 11 H 3.495609 3.697045 1.106792 2.194717 4.186294 12 H 2.194717 1.106792 3.697045 3.495607 2.512275 13 C 2.959809 2.551259 1.571535 2.521364 3.984189 14 H 4.007723 3.375640 2.225868 3.497155 4.988867 15 C 2.521376 1.571532 2.551261 2.959735 3.497642 16 H 3.497155 2.225859 3.375694 4.007681 4.368582 17 C 3.311238 3.429417 3.429339 3.311103 4.369002 18 O 2.916723 2.514433 3.510807 3.475377 3.917737 19 O 3.475569 3.510876 2.514414 2.916730 4.556306 20 H 4.388347 4.388933 4.388879 4.388227 5.433682 21 H 3.011986 3.607627 3.607501 3.011807 3.953148 22 H 3.920840 3.444037 2.253208 3.367076 4.263766 23 H 3.367054 2.253210 3.444032 3.920899 3.473618 6 7 8 9 10 6 H 0.000000 7 H 2.922659 0.000000 8 H 2.317980 1.769203 0.000000 9 C 3.465120 3.368440 3.887857 0.000000 10 C 3.887871 2.866203 3.465126 1.341000 0.000000 11 H 4.179256 2.512234 2.516491 3.354774 2.194023 12 H 2.516448 4.186390 4.179162 2.194023 3.354775 13 C 3.316544 3.497632 2.717454 2.845598 2.450872 14 H 4.407064 4.368585 3.695753 3.337098 2.793331 15 C 2.717539 3.984170 3.316331 2.450887 2.845647 16 H 3.695790 4.988905 4.406864 2.793391 3.337228 17 C 2.827697 4.368818 2.827369 4.528825 4.528805 18 O 2.518107 4.556127 3.422130 3.767649 4.159656 19 O 3.422517 3.917684 2.518027 4.159649 3.767629 20 H 3.825541 5.433504 3.825244 5.477268 5.477260 21 H 2.322220 3.952885 2.321812 4.795371 4.795324 22 H 4.933372 3.473718 4.274121 2.162317 1.078836 23 H 4.274091 4.263986 4.933372 1.078836 2.162317 11 12 13 14 15 11 H 0.000000 12 H 4.802963 0.000000 13 C 2.218180 3.522588 0.000000 14 H 2.524043 4.279112 1.105837 0.000000 15 C 3.522591 2.218177 1.559104 2.258070 0.000000 16 H 4.279176 2.524000 2.258070 2.486046 1.105837 17 C 4.011904 4.012032 2.367428 3.113785 2.367438 18 O 4.378075 2.835106 2.389986 3.136405 1.448797 19 O 2.835041 4.378161 1.448793 2.018856 2.389990 20 H 4.865351 4.865445 3.151655 3.632259 3.151652 21 H 4.165816 4.166024 2.985149 3.899405 2.985174 22 H 2.471627 4.322804 3.244571 3.298046 3.822357 23 H 4.322803 2.471625 3.822289 4.169753 3.244580 16 17 18 19 20 16 H 0.000000 17 C 3.113757 0.000000 18 O 2.018858 1.438998 0.000000 19 O 3.136359 1.438997 2.317378 0.000000 20 H 3.632201 1.099893 2.057738 2.057735 0.000000 21 H 3.899405 1.099039 2.080919 2.080921 1.858255 22 H 4.169926 5.469261 5.168874 4.544046 6.371567 23 H 3.298094 5.469291 4.544086 5.168851 6.371578 21 22 23 21 H 0.000000 22 H 5.765058 0.000000 23 H 5.765134 2.618737 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882958 1.1700004 1.0735348 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3862555876 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000777 0.000000 0.000348 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.112018584933 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-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 0.001078476 0.000199520 -0.002094106 2 6 -0.007492329 0.000609614 -0.003135418 3 6 -0.007492463 -0.000609442 -0.003136131 4 6 0.001081634 -0.000200399 -0.002093520 5 1 0.000827251 -0.000121830 -0.001224126 6 1 0.000730497 0.000130686 0.000758464 7 1 0.000828042 0.000121877 -0.001224437 8 1 0.000731014 -0.000131042 0.000758952 9 6 -0.002982511 0.000140291 0.002443998 10 6 -0.002983572 -0.000139129 0.002441966 11 1 -0.000732135 -0.000083715 -0.000313000 12 1 -0.000732223 0.000083719 -0.000312965 13 6 0.002290227 0.000379822 0.003044147 14 1 0.000132136 0.000653141 -0.000055818 15 6 0.002289788 -0.000381753 0.003042480 16 1 0.000132071 -0.000653561 -0.000055986 17 6 0.003581026 0.000000659 -0.001015082 18 8 0.003731637 0.000254553 -0.000496983 19 8 0.003729805 -0.000253460 -0.000496872 20 1 0.000330905 0.000000084 -0.000181076 21 1 0.000240310 0.000000097 -0.000079859 22 1 0.000340100 -0.000034343 0.001712493 23 1 0.000340312 0.000034611 0.001712881 ------------------------------------------------------------------- Cartesian Forces: Max 0.007492463 RMS 0.001942600 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 = 0.000004005 at pt 33 Maximum DWI gradient std dev = 0.012339143 at pt 37 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 = 0.25546 NET REACTION COORDINATE UP TO THIS POINT = 4.11990 # 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 0.729702 0.771196 1.442501 2 6 0 0.833816 1.298243 -0.011705 3 6 0 0.833719 -1.298266 -0.011558 4 6 0 0.729562 -0.771040 1.442581 5 1 0 1.562757 1.163895 2.049099 6 1 0 -0.200955 1.162872 1.895323 7 1 0 1.562481 -1.163830 2.049308 8 1 0 -0.201211 -1.162501 1.895354 9 6 0 2.037255 0.670587 -0.694503 10 6 0 2.037219 -0.670781 -0.694401 11 1 0 0.867605 -2.404893 -0.019759 12 1 0 0.867787 2.404867 -0.020039 13 6 0 -0.400963 -0.778815 -0.806484 14 1 0 -0.454587 -1.231851 -1.815070 15 6 0 -0.400941 0.778793 -0.806516 16 1 0 -0.454616 1.231788 -1.815118 17 6 0 -2.299451 0.000028 0.361374 18 8 0 -1.651639 1.159673 -0.190582 19 8 0 -1.651705 -1.159638 -0.190612 20 1 0 -3.338703 0.000059 0.001029 21 1 0 -2.178734 0.000014 1.453731 22 1 0 2.788784 -1.310714 -1.129340 23 1 0 2.788851 1.310413 -1.129545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550269 0.000000 3 C 2.531359 2.596509 0.000000 4 C 1.542236 2.531353 1.550269 0.000000 5 H 1.102794 2.190050 3.292422 2.192271 0.000000 6 H 1.106608 2.173898 3.280845 2.193366 1.770404 7 H 2.192273 3.292496 2.190054 1.102794 2.327725 8 H 2.193367 3.280764 2.173896 1.106609 2.923584 9 C 2.507310 1.519352 2.406510 2.890584 2.827694 10 C 2.890544 2.406514 1.519350 2.507331 3.334358 11 H 3.499252 3.703299 1.107177 2.197036 4.183259 12 H 2.197037 1.107177 3.703299 3.499250 2.510842 13 C 2.956158 2.543722 1.557619 2.517229 3.972993 14 H 4.003311 3.363552 2.217385 3.496690 4.974040 15 C 2.517238 1.557619 2.543721 2.956089 3.486969 16 H 3.496690 2.217380 3.363601 4.003274 4.359654 17 C 3.307462 3.412025 3.411950 3.307337 4.372603 18 O 2.913530 2.495733 3.500074 3.473470 3.917720 19 O 3.473655 3.500143 2.495718 2.913548 4.554984 20 H 4.384565 4.369824 4.369773 4.384455 5.438145 21 H 3.008961 3.592821 3.592698 3.008793 3.963312 22 H 3.897247 3.446399 2.252082 3.338625 4.210618 23 H 3.338603 2.252083 3.446396 3.897301 3.410067 6 7 8 9 10 6 H 0.000000 7 H 2.923518 0.000000 8 H 2.325373 1.770399 0.000000 9 C 3.458197 3.334515 3.883078 0.000000 10 C 3.883089 2.827793 3.458206 1.341368 0.000000 11 H 4.187876 2.510802 2.520627 3.358859 2.197791 12 H 2.520590 4.183347 4.187792 2.197791 3.358860 13 C 3.333153 3.486961 2.736246 2.838699 2.443147 14 H 4.423352 4.359656 3.719711 3.329296 2.789228 15 C 2.736320 3.972976 3.332960 2.443165 2.838742 16 H 3.719740 4.974078 4.423171 2.789292 3.329417 17 C 2.847612 4.372437 2.847311 4.513485 4.513464 18 O 2.540766 4.554814 3.441999 3.755140 4.148743 19 O 3.442362 3.917684 2.540708 4.148741 3.755122 20 H 3.845250 5.437986 3.844980 5.462078 5.462068 21 H 2.336419 3.963071 2.336037 4.779031 4.778985 22 H 4.919934 3.410161 4.255680 2.163199 1.078674 23 H 4.255648 4.210816 4.919938 1.078674 2.163199 11 12 13 14 15 11 H 0.000000 12 H 4.809760 0.000000 13 C 2.207337 3.516255 0.000000 14 H 2.519397 4.265739 1.106961 0.000000 15 C 3.516256 2.207336 1.557608 2.250055 0.000000 16 H 4.265799 2.519360 2.250054 2.463639 1.106961 17 C 3.994891 3.995013 2.361090 3.107725 2.361099 18 O 4.368284 2.815511 2.387731 3.129102 1.445230 19 O 2.815453 4.368367 1.445226 2.019200 2.387732 20 H 4.845334 4.845421 3.144684 3.624078 3.144679 21 H 4.151498 4.151700 2.979197 3.895540 2.979223 22 H 2.473727 4.327392 3.249868 3.316007 3.826827 23 H 4.327391 2.473726 3.826768 4.177671 3.249883 16 17 18 19 20 16 H 0.000000 17 C 3.107695 0.000000 18 O 2.019204 1.438434 0.000000 19 O 3.129051 1.438433 2.319311 0.000000 20 H 3.624018 1.099952 2.056114 2.056110 0.000000 21 H 3.895540 1.099008 2.080001 2.080004 1.858998 22 H 4.177829 5.461723 5.167343 4.541143 6.367257 23 H 3.316063 5.461755 4.541181 5.167329 6.367272 21 22 23 21 H 0.000000 22 H 5.750348 0.000000 23 H 5.750423 2.621127 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929422 1.1775313 1.0774383 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8269746264 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000966 0.000000 0.000390 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113071844964 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-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 0.001477651 0.000221277 -0.000924866 2 6 -0.002632546 0.001047428 -0.000906162 3 6 -0.002632177 -0.001047627 -0.000906107 4 6 0.001480640 -0.000222213 -0.000924377 5 1 0.000350206 -0.000134189 -0.000571972 6 1 0.000518632 0.000021060 0.000306867 7 1 0.000350713 0.000134419 -0.000572309 8 1 0.000519260 -0.000021391 0.000307150 9 6 -0.001356506 0.000174891 0.002466146 10 6 -0.001357201 -0.000173908 0.002464753 11 1 -0.000340502 -0.000082307 -0.000120054 12 1 -0.000340605 0.000082289 -0.000120042 13 6 -0.000413373 0.000179756 -0.000910604 14 1 -0.000031625 0.000139595 -0.000114825 15 6 -0.000413062 -0.000180971 -0.000911418 16 1 -0.000031598 -0.000139828 -0.000114904 17 6 0.001697177 0.000000680 -0.000131974 18 8 0.001393583 0.000460932 0.000029458 19 8 0.001391908 -0.000460165 0.000029822 20 1 0.000139058 0.000000091 0.000000535 21 1 0.000184412 0.000000071 -0.000015051 22 1 0.000022946 0.000148520 0.000819787 23 1 0.000023008 -0.000148411 0.000820148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632546 RMS 0.000872266 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 = 0.000000695 at pt 31 Maximum DWI gradient std dev = 0.025659448 at pt 37 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 = 0.25137 NET REACTION COORDINATE UP TO THIS POINT = 4.37127 # 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 0.737259 0.771791 1.438569 2 6 0 0.823462 1.301768 -0.015828 3 6 0 0.823367 -1.301793 -0.015682 4 6 0 0.737137 -0.771640 1.438650 5 1 0 1.585240 1.160706 2.027703 6 1 0 -0.181714 1.164814 1.911294 7 1 0 1.585007 -1.160628 2.027896 8 1 0 -0.181934 -1.164469 1.911347 9 6 0 2.033051 0.670826 -0.681933 10 6 0 2.033013 -0.671016 -0.681839 11 1 0 0.851816 -2.408531 -0.025646 12 1 0 0.851992 2.408503 -0.025924 13 6 0 -0.403993 -0.778602 -0.813008 14 1 0 -0.458576 -1.229481 -1.822568 15 6 0 -0.403969 0.778575 -0.813045 16 1 0 -0.458601 1.229405 -1.822623 17 6 0 -2.292951 0.000032 0.362870 18 8 0 -1.649041 1.160874 -0.190774 19 8 0 -1.649114 -1.160836 -0.190802 20 1 0 -3.333679 0.000066 0.006792 21 1 0 -2.166717 0.000019 1.454633 22 1 0 2.797722 -1.308981 -1.095745 23 1 0 2.797796 1.308688 -1.095933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550348 0.000000 3 C 2.534168 2.603561 0.000000 4 C 1.543431 2.534163 1.550348 0.000000 5 H 1.103361 2.185457 3.289342 2.190942 0.000000 6 H 1.105643 2.177828 3.287487 2.194888 1.770789 7 H 2.190943 3.289401 2.185460 1.103361 2.321335 8 H 2.194889 3.287423 2.177827 1.105644 2.922821 9 C 2.487127 1.518187 2.407997 2.873495 2.789739 10 C 2.873464 2.407999 1.518185 2.487145 3.301109 11 H 3.503070 3.710421 1.107149 2.199256 4.182536 12 H 2.199257 1.107149 3.710420 3.503068 2.512376 13 C 2.962393 2.543636 1.554308 2.524320 3.973362 14 H 4.008755 3.363800 2.216629 3.503554 4.971394 15 C 2.524324 1.554307 2.543633 2.962334 3.488957 16 H 3.503551 2.216626 3.363844 4.008725 4.359704 17 C 3.306798 3.398523 3.398454 3.306693 4.377122 18 O 2.915574 2.482686 3.494022 3.476131 3.922017 19 O 3.476302 3.494091 2.482680 2.915610 4.557672 20 H 4.383843 4.356232 4.356188 4.383753 5.443062 21 H 3.004824 3.577426 3.577310 3.004677 3.968978 22 H 3.872708 3.446728 2.250481 3.310272 4.162378 23 H 3.310252 2.250482 3.446726 3.872750 3.353996 6 7 8 9 10 6 H 0.000000 7 H 2.922769 0.000000 8 H 2.329282 1.770786 0.000000 9 C 3.445872 3.301234 3.872927 0.000000 10 C 3.872934 2.789819 3.445881 1.341841 0.000000 11 H 4.193890 2.512343 2.523544 3.362806 2.201084 12 H 2.523515 4.182606 4.193823 2.201084 3.362807 13 C 3.353818 3.488955 2.760492 2.838522 2.442904 14 H 4.444212 4.359707 3.744713 3.334729 2.796634 15 C 2.760544 3.973346 3.353659 2.442922 2.838557 16 H 3.744727 4.971428 4.444065 2.796698 3.334836 17 C 2.865599 4.376986 2.865351 4.500653 4.500632 18 O 2.563544 4.557515 3.461002 3.746891 4.141798 19 O 3.461318 3.922010 2.563525 4.141804 3.746879 20 H 3.862467 5.442935 3.862248 5.452161 5.452150 21 H 2.346385 3.968774 2.346056 4.759511 4.759467 22 H 4.902956 3.354075 4.235781 2.162313 1.078471 23 H 4.235752 4.162534 4.902961 1.078471 2.162312 11 12 13 14 15 11 H 0.000000 12 H 4.817034 0.000000 13 C 2.203104 3.514917 0.000000 14 H 2.517184 4.263853 1.107015 0.000000 15 C 3.514916 2.203103 1.557177 2.248200 0.000000 16 H 4.263907 2.517152 2.248199 2.458886 1.107014 17 C 3.980161 3.980272 2.357355 3.106892 2.357363 18 O 4.361446 2.799807 2.387235 3.129498 1.443461 19 O 2.799763 4.361525 1.443458 2.021077 2.387235 20 H 4.829158 4.829232 3.140295 3.622784 3.140289 21 H 4.135684 4.135873 2.975843 3.894799 2.975869 22 H 2.478038 4.330135 3.257641 3.337375 3.832575 23 H 4.330135 2.478036 3.832529 4.192166 3.257659 16 17 18 19 20 16 H 0.000000 17 C 3.106860 0.000000 18 O 2.021083 1.438297 0.000000 19 O 3.129443 1.438295 2.321711 0.000000 20 H 3.622721 1.099957 2.055362 2.055358 0.000000 21 H 3.894799 1.099036 2.079167 2.079171 1.859581 22 H 4.192302 5.454909 5.166514 4.540399 6.365789 23 H 3.337437 5.454942 4.540432 5.166510 6.365806 21 22 23 21 H 0.000000 22 H 5.732675 0.000000 23 H 5.732747 2.617669 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944538 1.1819263 1.0791063 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0023440183 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000895 0.000000 0.000422 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113524294721 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-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 0.000684291 0.000096075 -0.000245307 2 6 -0.000748367 0.000188172 -0.000372859 3 6 -0.000748083 -0.000188421 -0.000372914 4 6 0.000686606 -0.000096897 -0.000245094 5 1 0.000056776 -0.000044289 -0.000201252 6 1 0.000236314 -0.000021361 0.000056600 7 1 0.000056983 0.000044558 -0.000201633 8 1 0.000236963 0.000021154 0.000056717 9 6 -0.000069717 0.000079487 0.001137364 10 6 -0.000069955 -0.000078960 0.001136577 11 1 -0.000100228 -0.000001237 -0.000040226 12 1 -0.000100294 0.000001213 -0.000040194 13 6 -0.000355863 0.000021889 -0.000712073 14 1 -0.000043381 -0.000001870 -0.000052120 15 6 -0.000355567 -0.000022558 -0.000712606 16 1 -0.000043326 0.000001755 -0.000052178 17 6 0.000545468 0.000000548 0.000397372 18 8 0.000014410 0.000058929 -0.000135847 19 8 0.000013438 -0.000058327 -0.000135127 20 1 0.000026732 0.000000065 0.000106290 21 1 0.000125656 0.000000058 0.000017287 22 1 -0.000024404 0.000079911 0.000305503 23 1 -0.000024450 -0.000079897 0.000305719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137364 RMS 0.000327387 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 = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038386370 at pt 37 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 = 0.25375 NET REACTION COORDINATE UP TO THIS POINT = 4.62502 # 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 0.741326 0.772090 1.435666 2 6 0 0.817522 1.302412 -0.019475 3 6 0 0.817435 -1.302443 -0.019336 4 6 0 0.741246 -0.771955 1.435745 5 1 0 1.596671 1.159674 2.015330 6 1 0 -0.170986 1.165977 1.918853 7 1 0 1.596533 -1.159567 2.015479 8 1 0 -0.171120 -1.165698 1.918947 9 6 0 2.034302 0.670919 -0.670909 10 6 0 2.034263 -0.671103 -0.670828 11 1 0 0.842796 -2.409227 -0.030775 12 1 0 0.842958 2.409193 -0.031039 13 6 0 -0.407273 -0.778490 -0.819192 14 1 0 -0.462230 -1.230235 -1.828232 15 6 0 -0.407243 0.778454 -0.819239 16 1 0 -0.462237 1.230139 -1.828303 17 6 0 -2.282924 0.000043 0.375031 18 8 0 -1.652327 1.159950 -0.196207 19 8 0 -1.652406 -1.159902 -0.196212 20 1 0 -3.332021 0.000077 0.043983 21 1 0 -2.129916 0.000039 1.463691 22 1 0 2.807531 -1.308464 -1.069073 23 1 0 2.807609 1.308186 -1.069232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550640 0.000000 3 C 2.535056 2.604855 0.000000 4 C 1.544045 2.535052 1.550640 0.000000 5 H 1.103561 2.183548 3.287719 2.190630 0.000000 6 H 1.104957 2.180109 3.290387 2.195710 1.770299 7 H 2.190630 3.287741 2.183548 1.103562 2.319241 8 H 2.195710 3.290359 2.180111 1.104957 2.922624 9 C 2.473799 1.517796 2.408209 2.862145 2.765191 10 C 2.862134 2.408211 1.517795 2.473806 3.280042 11 H 3.504500 3.711742 1.107133 2.200376 4.182335 12 H 2.200377 1.107133 3.711742 3.504498 2.513365 13 C 2.967821 2.543585 1.553771 2.530590 3.975775 14 H 4.013837 3.365066 2.216949 3.508836 4.972294 15 C 2.530582 1.553771 2.543582 2.967785 3.492246 16 H 3.508827 2.216949 3.365099 4.013822 4.360915 17 C 3.296527 3.385937 3.385885 3.296468 4.368819 18 O 2.922844 2.480259 3.492046 3.482057 3.930252 19 O 3.482179 3.492101 2.480265 2.922903 4.563754 20 H 4.373207 4.349577 4.349546 4.373162 5.433496 21 H 2.973362 3.547302 3.547211 2.973269 3.941638 22 H 3.856375 3.446516 2.249993 3.291123 4.131759 23 H 3.291115 2.249993 3.446514 3.856392 3.317070 6 7 8 9 10 6 H 0.000000 7 H 2.922604 0.000000 8 H 2.331675 1.770298 0.000000 9 C 3.437331 3.280092 3.865800 0.000000 10 C 3.865803 2.765222 3.437335 1.342022 0.000000 11 H 4.196532 2.513350 2.525036 3.364039 2.202348 12 H 2.525024 4.182363 4.196504 2.202347 3.364039 13 C 3.366553 3.492251 2.775447 2.843249 2.448395 14 H 4.457275 4.360919 3.759024 3.344617 2.807969 15 C 2.775452 3.975760 3.366473 2.448410 2.843271 16 H 3.759005 4.972312 4.457204 2.808024 3.344694 17 C 2.864100 4.368747 2.863973 4.492495 4.492478 18 O 2.582225 4.563639 3.475124 3.749097 4.143545 19 O 3.475316 3.930290 2.582274 4.143556 3.749094 20 H 3.855724 5.433435 3.855621 5.455138 5.455130 21 H 2.324649 3.941520 2.324453 4.727295 4.727261 22 H 4.891025 3.317100 4.221494 2.162031 1.078319 23 H 4.221481 4.131822 4.891027 1.078320 2.162031 11 12 13 14 15 11 H 0.000000 12 H 4.818420 0.000000 13 C 2.200812 3.513629 0.000000 14 H 2.514750 4.263667 1.106913 0.000000 15 C 3.513628 2.200812 1.556944 2.248538 0.000000 16 H 4.263707 2.514729 2.248537 2.460374 1.106912 17 C 3.967289 3.967372 2.355918 3.111733 2.355925 18 O 4.357984 2.795414 2.386592 3.129349 1.443587 19 O 2.795391 4.358046 1.443584 2.021127 2.386591 20 H 4.820729 4.820781 3.147283 3.640681 3.147277 21 H 4.107920 4.108069 2.963978 3.889924 2.964001 22 H 2.479904 4.331055 3.267764 3.357646 3.840888 23 H 4.331056 2.479902 3.840860 4.208505 3.267780 16 17 18 19 20 16 H 0.000000 17 C 3.111706 0.000000 18 O 2.021133 1.438523 0.000000 19 O 3.129300 1.438522 2.319852 0.000000 20 H 3.640628 1.100090 2.055327 2.055323 0.000000 21 H 3.889926 1.099360 2.080564 2.080567 1.860276 22 H 4.208601 5.450721 5.171586 4.546976 6.375365 23 H 3.357704 5.450749 4.546996 5.171591 6.375379 21 22 23 21 H 0.000000 22 H 5.701356 0.000000 23 H 5.701413 2.616651 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962135 1.1828936 1.0794441 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0504191548 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000869 0.000000 0.000796 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113645109389 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-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 -0.000041643 0.000017975 0.000010689 2 6 -0.000009128 -0.000009836 -0.000025509 3 6 -0.000008992 0.000009663 -0.000025583 4 6 -0.000040873 -0.000018679 0.000010764 5 1 -0.000028440 -0.000008509 -0.000017551 6 1 0.000028456 -0.000006703 -0.000010568 7 1 -0.000028594 0.000008675 -0.000017838 8 1 0.000028918 0.000006683 -0.000010665 9 6 0.000037573 0.000035697 0.000075481 10 6 0.000037600 -0.000035427 0.000075205 11 1 -0.000000251 0.000007619 -0.000000954 12 1 -0.000000283 -0.000007628 -0.000000918 13 6 -0.000020265 -0.000000999 -0.000068870 14 1 0.000001797 0.000000020 -0.000005445 15 6 -0.000020157 0.000000867 -0.000069086 16 1 0.000001856 -0.000000054 -0.000005481 17 6 0.000287902 0.000000345 0.000320715 18 8 -0.000185261 -0.000140405 -0.000152867 19 8 -0.000185097 0.000140646 -0.000151848 20 1 0.000181608 0.000000030 0.000129920 21 1 0.000070114 0.000000063 -0.000162016 22 1 -0.000053372 0.000035438 0.000051158 23 1 -0.000053468 -0.000035481 0.000051266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320715 RMS 0.000082734 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 = 0.000000230 at pt 16 Maximum DWI gradient std dev = 0.136068098 at pt 54 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 0.741450 0.772086 1.435733 2 6 0 0.817702 1.302401 -0.019408 3 6 0 0.817614 -1.302431 -0.019268 4 6 0 0.741368 -0.771949 1.435813 5 1 0 1.596629 1.159713 2.015481 6 1 0 -0.170916 1.165918 1.918750 7 1 0 1.596485 -1.159606 2.015633 8 1 0 -0.171055 -1.165634 1.918842 9 6 0 2.034181 0.670918 -0.671293 10 6 0 2.034142 -0.671103 -0.671211 11 1 0 0.843052 -2.409203 -0.030654 12 1 0 0.843216 2.409170 -0.030920 13 6 0 -0.407225 -0.778486 -0.818947 14 1 0 -0.462319 -1.230195 -1.827995 15 6 0 -0.407196 0.778450 -0.818993 16 1 0 -0.462328 1.230100 -1.828064 17 6 0 -2.283836 0.000042 0.373733 18 8 0 -1.652030 1.160053 -0.195543 19 8 0 -1.652109 -1.160006 -0.195552 20 1 0 -3.331840 0.000076 0.040215 21 1 0 -2.133563 0.000037 1.462450 22 1 0 2.807072 -1.308469 -1.069723 23 1 0 2.807150 1.308189 -1.069884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550640 0.000000 3 C 2.535044 2.604833 0.000000 4 C 1.544035 2.535040 1.550641 0.000000 5 H 1.103492 2.183544 3.287739 2.190618 0.000000 6 H 1.104908 2.180011 3.290267 2.195637 1.770201 7 H 2.190617 3.287762 2.183544 1.103492 2.319319 8 H 2.195636 3.290236 2.180012 1.104908 2.922548 9 C 2.474055 1.517744 2.408170 2.862364 2.765706 10 C 2.862352 2.408171 1.517743 2.474062 3.280491 11 H 3.504457 3.711708 1.107123 2.200334 4.182310 12 H 2.200335 1.107123 3.711708 3.504454 2.513272 13 C 2.967711 2.543581 1.553781 2.530465 3.975680 14 H 4.013740 3.365038 2.216966 3.508745 4.972246 15 C 2.530458 1.553781 2.543578 2.967673 3.492123 16 H 3.508736 2.216966 3.365072 4.013724 4.360860 17 C 3.297916 3.386774 3.386721 3.297854 4.370147 18 O 2.922384 2.480094 3.491997 3.481711 3.929684 19 O 3.481838 3.492054 2.480099 2.922443 4.563339 20 H 4.374376 4.349518 4.349487 4.374327 5.434726 21 H 2.976991 3.549932 3.549839 2.976894 3.945253 22 H 3.856528 3.446360 2.249763 3.291306 4.132260 23 H 3.291297 2.249763 3.446358 3.856546 3.317662 6 7 8 9 10 6 H 0.000000 7 H 2.922525 0.000000 8 H 2.331552 1.770198 0.000000 9 C 3.437412 3.280545 3.865850 0.000000 10 C 3.865853 2.765739 3.437416 1.342021 0.000000 11 H 4.196404 2.513254 2.524958 3.363979 2.202272 12 H 2.524946 4.182339 4.196373 2.202271 3.363980 13 C 3.366235 3.492127 2.775094 2.843069 2.448189 14 H 4.456946 4.360863 3.758694 3.344354 2.807676 15 C 2.775103 3.975664 3.366150 2.448204 2.843092 16 H 3.758677 4.972264 4.456869 2.807732 3.344434 17 C 2.865445 4.370069 2.865310 4.493042 4.493025 18 O 2.581466 4.563219 3.474583 3.748833 4.143339 19 O 3.474785 3.929720 2.581513 4.143350 3.748830 20 H 3.857399 5.434659 3.857289 5.454398 5.454390 21 H 2.327976 3.945128 2.327770 4.730014 4.729978 22 H 4.891009 3.317695 4.221512 2.161962 1.078178 23 H 4.221498 4.132329 4.891011 1.078178 2.161961 11 12 13 14 15 11 H 0.000000 12 H 4.818374 0.000000 13 C 2.200872 3.513651 0.000000 14 H 2.514853 4.263670 1.106911 0.000000 15 C 3.513650 2.200872 1.556936 2.248506 0.000000 16 H 4.263711 2.514832 2.248505 2.460296 1.106911 17 C 3.968050 3.968135 2.355899 3.111111 2.355906 18 O 4.358006 2.795291 2.386652 3.129473 1.443580 19 O 2.795267 4.358070 1.443577 2.021236 2.386650 20 H 4.820724 4.820777 3.146059 3.638396 3.146053 21 H 4.110235 4.110388 2.964981 3.890186 2.965004 22 H 2.479648 4.330898 3.267335 3.357085 3.840523 23 H 4.330899 2.479645 3.840493 4.208034 3.267352 16 17 18 19 20 16 H 0.000000 17 C 3.111084 0.000000 18 O 2.021243 1.438360 0.000000 19 O 3.129422 1.438359 2.320059 0.000000 20 H 3.638341 1.099794 2.054967 2.054963 0.000000 21 H 3.890188 1.099038 2.080012 2.080016 1.859737 22 H 4.208134 5.450973 5.171207 4.546484 6.374205 23 H 3.357144 5.451001 4.546504 5.171212 6.374219 21 22 23 21 H 0.000000 22 H 5.703854 0.000000 23 H 5.703912 2.616658 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962862 1.1828603 1.0793669 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0512696096 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000045 0.000000 -0.000064 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113641640927 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000030427 0.000002155 -0.000020405 2 6 -0.000051737 -0.000001545 -0.000025279 3 6 -0.000051532 0.000001401 -0.000025521 4 6 -0.000029518 -0.000002620 -0.000020500 5 1 0.000000114 -0.000000799 -0.000004917 6 1 0.000000912 0.000001649 0.000002395 7 1 0.000000279 0.000000839 -0.000005000 8 1 0.000001067 -0.000001781 0.000002455 9 6 0.000024867 0.000000633 0.000115131 10 6 0.000024875 -0.000000469 0.000114782 11 1 -0.000005410 0.000000118 -0.000003090 12 1 -0.000005437 -0.000000141 -0.000003048 13 6 -0.000020739 -0.000002934 -0.000075163 14 1 0.000000765 -0.000001231 -0.000005857 15 6 -0.000020626 0.000002775 -0.000075390 16 1 0.000000813 0.000001198 -0.000005887 17 6 0.000295764 0.000000309 0.000345439 18 8 -0.000123294 -0.000055752 -0.000230869 19 8 -0.000123239 0.000056089 -0.000229786 20 1 0.000008717 0.000000020 0.000090914 21 1 0.000088909 0.000000051 0.000017310 22 1 0.000007435 0.000000182 0.000021117 23 1 0.000007442 -0.000000144 0.000021168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345439 RMS 0.000077690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000037 Magnitude of corrector gradient = 0.0006461341 Magnitude of analytic gradient = 0.0006453425 Magnitude of difference = 0.0000049759 Angle between gradients (degrees)= 0.4359 Pt 19 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000150 at pt 31 Maximum DWI gradient std dev = 0.199444679 at pt 43 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 = 0.22590 NET REACTION COORDINATE UP TO THIS POINT = 4.85091 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737960 0.772122 1.435601 2 6 0 0.815641 1.302352 -0.019553 3 6 0 0.815568 -1.302391 -0.019435 4 6 0 0.737912 -0.772022 1.435671 5 1 0 1.593416 1.159299 2.015451 6 1 0 -0.173584 1.166909 1.919095 7 1 0 1.593341 -1.159199 2.015560 8 1 0 -0.173659 -1.166709 1.919197 9 6 0 2.034293 0.670937 -0.667476 10 6 0 2.034257 -0.671104 -0.667413 11 1 0 0.840905 -2.409178 -0.030844 12 1 0 0.841040 2.409137 -0.031065 13 6 0 -0.407227 -0.778753 -0.822405 14 1 0 -0.460213 -1.231008 -1.831225 15 6 0 -0.407191 0.778708 -0.822465 16 1 0 -0.460174 1.230889 -1.831318 17 6 0 -2.267243 0.000063 0.391850 18 8 0 -1.655875 1.157941 -0.204812 19 8 0 -1.655941 -1.157879 -0.204749 20 1 0 -3.327064 0.000084 0.096925 21 1 0 -2.076468 0.000088 1.474894 22 1 0 2.808685 -1.308456 -1.063019 23 1 0 2.808756 1.308210 -1.063143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550694 0.000000 3 C 2.535104 2.604743 0.000000 4 C 1.544143 2.535103 1.550695 0.000000 5 H 1.103602 2.183264 3.287206 2.190441 0.000000 6 H 1.104779 2.180658 3.291468 2.196356 1.769642 7 H 2.190440 3.287208 2.183263 1.103602 2.318498 8 H 2.196355 3.291463 2.180659 1.104779 2.922692 9 C 2.472580 1.517762 2.408167 2.861111 2.762420 10 C 2.861110 2.408168 1.517762 2.472580 3.277571 11 H 3.504530 3.711634 1.107136 2.200353 4.181821 12 H 2.200354 1.107136 3.711634 3.504529 2.513244 13 C 2.969050 2.543811 1.553765 2.531856 3.976436 14 H 4.015010 3.365691 2.217047 3.509812 4.972713 15 C 2.531852 1.553765 2.543810 2.969040 3.492999 16 H 3.509808 2.217048 3.365701 4.015007 4.361191 17 C 3.273643 3.371852 3.371834 3.273627 4.345641 18 O 2.927500 2.482653 3.492224 3.485133 3.935411 19 O 3.485170 3.492241 2.482656 2.927523 4.566937 20 H 4.348852 4.344131 4.344120 4.348841 5.407000 21 H 2.918662 3.506217 3.506186 2.918635 3.886389 22 H 3.854842 3.446355 2.249805 3.289273 4.128398 23 H 3.289272 2.249804 3.446355 3.854845 3.313150 6 7 8 9 10 6 H 0.000000 7 H 2.922689 0.000000 8 H 2.333618 1.769641 0.000000 9 C 3.436722 3.277578 3.865601 0.000000 10 C 3.865602 2.762424 3.436723 1.342041 0.000000 11 H 4.197601 2.513240 2.525021 3.364013 2.202320 12 H 2.525019 4.181824 4.197596 2.202319 3.364013 13 C 3.369868 3.493001 2.778749 2.843698 2.448766 14 H 4.460613 4.361193 3.761904 3.345784 2.808974 15 C 2.778745 3.976430 3.369851 2.448770 2.843705 16 H 3.761892 4.972717 4.460598 2.808992 3.345809 17 C 2.842079 4.345623 2.842049 4.480564 4.480558 18 O 2.590028 4.566902 3.480284 3.750809 4.144451 19 O 3.480335 3.935430 2.590055 4.144455 3.750808 20 H 3.824424 5.406985 3.824402 5.456968 5.456965 21 H 2.275907 3.886357 2.275852 4.683817 4.683805 22 H 4.890232 3.313154 4.219962 2.161975 1.078175 23 H 4.219960 4.128408 4.890232 1.078175 2.161975 11 12 13 14 15 11 H 0.000000 12 H 4.818316 0.000000 13 C 2.200611 3.513834 0.000000 14 H 2.514432 4.264328 1.106825 0.000000 15 C 3.513834 2.200611 1.557461 2.249304 0.000000 16 H 4.264341 2.514426 2.249304 2.461897 1.106824 17 C 3.955211 3.955240 2.353854 3.118165 2.353857 18 O 4.357581 2.798262 2.385650 3.127604 1.443789 19 O 2.798255 4.357601 1.443787 2.020034 2.385649 20 H 4.815894 4.815913 3.158671 3.667722 3.158670 21 H 4.072207 4.072258 2.944578 3.880502 2.944587 22 H 2.479745 4.330942 3.268114 3.358844 3.841351 23 H 4.330942 2.479744 3.841342 4.209957 3.268120 16 17 18 19 20 16 H 0.000000 17 C 3.118158 0.000000 18 O 2.020036 1.438908 0.000000 19 O 3.127587 1.438906 2.315820 0.000000 20 H 3.667706 1.100091 2.055371 2.055368 0.000000 21 H 3.880504 1.099718 2.083010 2.083010 1.860857 22 H 4.209988 5.440029 5.172227 4.548866 6.380060 23 H 3.358865 5.440038 4.548873 5.172229 6.380066 21 22 23 21 H 0.000000 22 H 5.658446 0.000000 23 H 5.658465 2.616666 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947807 1.1846549 1.0819567 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1595273433 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000595 0.000000 0.000894 Rot= 1.000000 0.000000 -0.000227 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113670905842 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-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 0.000004761 0.000003390 0.000000252 2 6 -0.000006908 -0.000000113 -0.000001973 3 6 -0.000006800 0.000000074 -0.000002043 4 6 0.000004779 -0.000003565 0.000000227 5 1 -0.000000661 -0.000000199 0.000000112 6 1 -0.000005937 0.000000182 0.000001706 7 1 -0.000000655 0.000000194 0.000000103 8 1 -0.000005876 -0.000000202 0.000001676 9 6 -0.000001130 0.000001254 0.000009589 10 6 -0.000001100 -0.000001160 0.000009523 11 1 0.000000000 0.000000525 -0.000000005 12 1 -0.000000017 -0.000000532 0.000000007 13 6 -0.000028686 -0.000007739 -0.000013294 14 1 0.000003488 0.000003635 0.000000002 15 6 -0.000028786 0.000007846 -0.000013369 16 1 0.000003523 -0.000003667 0.000000027 17 6 0.000007081 0.000000546 -0.000017219 18 8 -0.000130778 -0.000208136 0.000145100 19 8 -0.000130484 0.000207480 0.000145173 20 1 0.000361052 0.000000086 0.000086247 21 1 -0.000032800 0.000000102 -0.000356591 22 1 -0.000002023 0.000001185 0.000002365 23 1 -0.000002046 -0.000001188 0.000002386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361052 RMS 0.000079093 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 = 0.000000714 at pt 24 Maximum DWI gradient std dev = 0.536474946 at pt 272 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 0.737946 0.772124 1.435539 2 6 0 0.815604 1.302355 -0.019627 3 6 0 0.815532 -1.302395 -0.019510 4 6 0 0.737900 -0.772027 1.435608 5 1 0 1.593390 1.159318 2.015391 6 1 0 -0.173635 1.166877 1.919027 7 1 0 1.593317 -1.159219 2.015497 8 1 0 -0.173706 -1.166682 1.919128 9 6 0 2.034274 0.670938 -0.667490 10 6 0 2.034236 -0.671101 -0.667427 11 1 0 0.840867 -2.409184 -0.030922 12 1 0 0.840999 2.409140 -0.031141 13 6 0 -0.407289 -0.778765 -0.822449 14 1 0 -0.460415 -1.231030 -1.831236 15 6 0 -0.407252 0.778720 -0.822509 16 1 0 -0.460372 1.230908 -1.831330 17 6 0 -2.267200 0.000065 0.391476 18 8 0 -1.655785 1.157873 -0.204469 19 8 0 -1.655849 -1.157811 -0.204400 20 1 0 -3.326246 0.000085 0.096229 21 1 0 -2.077053 0.000093 1.473988 22 1 0 2.808722 -1.308473 -1.062981 23 1 0 2.808757 1.308201 -1.063085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544152 2.535115 1.550704 0.000000 5 H 1.103599 2.183280 3.287235 2.190458 0.000000 6 H 1.104795 2.180671 3.291456 2.196348 1.769667 7 H 2.190456 3.287236 2.183278 1.103598 2.318537 8 H 2.196346 3.291451 2.180671 1.104794 2.922699 9 C 2.472536 1.517752 2.408163 2.861075 2.762380 10 C 2.861071 2.408160 1.517750 2.472534 3.277543 11 H 3.504543 3.711643 1.107139 2.200362 4.181853 12 H 2.200361 1.107136 3.711640 3.504541 2.513253 13 C 2.969062 2.543825 1.553766 2.531861 3.976457 14 H 4.015036 3.365737 2.217089 3.509830 4.972767 15 C 2.531858 1.553766 2.543825 2.969054 3.493007 16 H 3.509826 2.217089 3.365746 4.015033 4.361230 17 C 3.273690 3.371742 3.371728 3.273678 4.345702 18 O 2.927179 2.482500 3.492067 3.484838 3.935089 19 O 3.484868 3.492082 2.482502 2.927199 4.566631 20 H 4.348271 4.343300 4.343291 4.348262 5.406462 21 H 2.919201 3.506314 3.506289 2.919179 3.887039 22 H 3.854814 3.446379 2.249817 3.289228 4.128364 23 H 3.289188 2.249778 3.446332 3.854771 3.313049 6 7 8 9 10 6 H 0.000000 7 H 2.922696 0.000000 8 H 2.333559 1.769665 0.000000 9 C 3.436697 3.277551 3.865567 0.000000 10 C 3.865566 2.762381 3.436694 1.342039 0.000000 11 H 4.197587 2.513251 2.525047 3.364014 2.202317 12 H 2.525045 4.181853 4.197580 2.202315 3.364009 13 C 3.369838 3.493009 2.778719 2.843743 2.448809 14 H 4.460568 4.361230 3.761857 3.345931 2.809138 15 C 2.778716 3.976451 3.369823 2.448815 2.843746 16 H 3.761848 4.972769 4.460555 2.809154 3.345949 17 C 2.842161 4.345686 2.842136 4.480419 4.480412 18 O 2.589611 4.566600 3.479911 3.750737 4.144361 19 O 3.479954 3.935103 2.589633 4.144368 3.750734 20 H 3.823997 5.406449 3.823980 5.456050 5.456045 21 H 2.276498 3.887011 2.276454 4.683905 4.683893 22 H 4.890213 3.313082 4.219947 2.162002 1.078209 23 H 4.219909 4.128332 4.890166 1.078158 2.161958 11 12 13 14 15 11 H 0.000000 12 H 4.818324 0.000000 13 C 2.200607 3.513848 0.000000 14 H 2.514460 4.264371 1.106805 0.000000 15 C 3.513850 2.200606 1.557484 2.249322 0.000000 16 H 4.264383 2.514454 2.249321 2.461938 1.106804 17 C 3.955121 3.955142 2.353606 3.117774 2.353608 18 O 4.357440 2.798150 2.385625 3.127640 1.443803 19 O 2.798146 4.357455 1.443802 2.020153 2.385625 20 H 4.815141 4.815154 3.157672 3.666572 3.157670 21 H 4.072300 4.072340 2.944207 3.879908 2.944214 22 H 2.479751 4.330967 3.268206 3.359087 3.841443 23 H 4.330924 2.479727 3.841391 4.210135 3.268171 16 17 18 19 20 16 H 0.000000 17 C 3.117767 0.000000 18 O 2.020155 1.438575 0.000000 19 O 3.127627 1.438574 2.315684 0.000000 20 H 3.666558 1.099431 2.054588 2.054587 0.000000 21 H 3.879909 1.099086 2.082100 2.082101 1.859760 22 H 4.210200 5.439918 5.172207 4.548874 6.379179 23 H 3.359074 5.439881 4.548841 5.172163 6.379141 21 22 23 21 H 0.000000 22 H 5.658565 0.000000 23 H 5.658536 2.616674 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949248 1.1847420 1.0820061 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1697910943 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000005 0.000000 -0.000023 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671541373 A.U. after 8 cycles NFock= 7 Conv=0.55D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004593 0.000000843 0.000000940 2 6 -0.000002663 0.000000152 0.000000244 3 6 -0.000001040 -0.000001188 -0.000000808 4 6 -0.000004498 -0.000000454 0.000000416 5 1 -0.000001612 -0.000000556 -0.000000757 6 1 0.000000846 -0.000000424 -0.000000676 7 1 -0.000001032 0.000000303 -0.000000383 8 1 0.000000221 0.000000145 -0.000000338 9 6 -0.000003694 -0.000004060 0.000005380 10 6 0.000012165 -0.000011966 -0.000002703 11 1 -0.000000165 0.000001301 -0.000000031 12 1 -0.000000189 -0.000000046 -0.000000005 13 6 -0.000000018 -0.000000468 -0.000003931 14 1 0.000000155 -0.000000008 -0.000000128 15 6 0.000000141 0.000000394 -0.000003904 16 1 0.000000166 0.000000035 -0.000000223 17 6 0.000017491 0.000000094 0.000017860 18 8 -0.000004156 -0.000002948 -0.000011227 19 8 -0.000004062 0.000002978 -0.000010904 20 1 0.000000578 0.000000001 0.000004553 21 1 0.000004650 0.000000016 0.000001066 22 1 -0.000013747 0.000011680 0.000007584 23 1 0.000005057 0.000004177 -0.000002025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017860 RMS 0.000005172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000003 Magnitude of corrector gradient = 0.0000429998 Magnitude of analytic gradient = 0.0000429592 Magnitude of difference = 0.0000003517 Angle between gradients (degrees)= 0.4657 Pt 20 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000376 at pt 72 Maximum DWI gradient std dev = 0.910032105 at pt 445 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 0.737908 0.772123 1.435551 2 6 0 0.815608 1.302355 -0.019613 3 6 0 0.815537 -1.302395 -0.019497 4 6 0 0.737862 -0.772028 1.435619 5 1 0 1.593328 1.159317 2.015429 6 1 0 -0.173690 1.166871 1.919006 7 1 0 1.593258 -1.159221 2.015534 8 1 0 -0.173760 -1.166680 1.919106 9 6 0 2.034294 0.670939 -0.667447 10 6 0 2.034258 -0.671104 -0.667386 11 1 0 0.840872 -2.409180 -0.030910 12 1 0 0.841004 2.409137 -0.031126 13 6 0 -0.407270 -0.778764 -0.822456 14 1 0 -0.460383 -1.231028 -1.831243 15 6 0 -0.407233 0.778719 -0.822517 16 1 0 -0.460337 1.230906 -1.831339 17 6 0 -2.267266 0.000066 0.391354 18 8 0 -1.655765 1.157881 -0.204480 19 8 0 -1.655828 -1.157819 -0.204409 20 1 0 -3.326265 0.000086 0.095942 21 1 0 -2.077291 0.000095 1.473894 22 1 0 2.808707 -1.308435 -1.062898 23 1 0 2.808778 1.308193 -1.063016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535117 2.604751 0.000000 4 C 1.544152 2.535116 1.550705 0.000000 5 H 1.103595 2.183278 3.287234 2.190456 0.000000 6 H 1.104792 2.180667 3.291450 2.196343 1.769663 7 H 2.190455 3.287236 2.183278 1.103595 2.318537 8 H 2.196343 3.291446 2.180667 1.104792 2.922694 9 C 2.472540 1.517752 2.408165 2.861079 2.762387 10 C 2.861079 2.408165 1.517752 2.472541 3.277553 11 H 3.504540 3.711638 1.107133 2.200360 4.181849 12 H 2.200360 1.107133 3.711638 3.504539 2.513251 13 C 2.969054 2.543825 1.553766 2.531852 3.976448 14 H 4.015029 3.365737 2.217090 3.509823 4.972762 15 C 2.531849 1.553766 2.543824 2.969046 3.492998 16 H 3.509820 2.217091 3.365745 4.015027 4.361225 17 C 3.273758 3.371789 3.371777 3.273746 4.345764 18 O 2.927145 2.482485 3.492064 3.484813 3.935048 19 O 3.484841 3.492077 2.482487 2.927162 4.566598 20 H 4.348343 4.343313 4.343305 4.348335 5.406537 21 H 2.919391 3.506467 3.506445 2.919371 3.887223 22 H 3.854761 3.446319 2.249767 3.289182 4.128322 23 H 3.289180 2.249767 3.446319 3.854762 3.313050 6 7 8 9 10 6 H 0.000000 7 H 2.922692 0.000000 8 H 2.333551 1.769663 0.000000 9 C 3.436696 3.277558 3.865566 0.000000 10 C 3.865567 2.762390 3.436696 1.342043 0.000000 11 H 4.197577 2.513248 2.525044 3.364011 2.202313 12 H 2.525043 4.181852 4.197573 2.202312 3.364011 13 C 3.369818 3.493000 2.778699 2.843748 2.448816 14 H 4.460547 4.361226 3.761837 3.345940 2.809148 15 C 2.778696 3.976444 3.369804 2.448819 2.843753 16 H 3.761828 4.972765 4.460536 2.809162 3.345958 17 C 2.842220 4.345751 2.842198 4.480463 4.480459 18 O 2.589560 4.566571 3.479877 3.750731 4.144362 19 O 3.479915 3.935062 2.589579 4.144365 3.750730 20 H 3.824092 5.406526 3.824076 5.456042 5.456040 21 H 2.276662 3.887199 2.276622 4.684069 4.684061 22 H 4.890152 3.313054 4.219900 2.161948 1.078143 23 H 4.219898 4.128328 4.890151 1.078143 2.161948 11 12 13 14 15 11 H 0.000000 12 H 4.818317 0.000000 13 C 2.200604 3.513845 0.000000 14 H 2.514459 4.264368 1.106804 0.000000 15 C 3.513844 2.200604 1.557482 2.249319 0.000000 16 H 4.264377 2.514455 2.249318 2.461934 1.106804 17 C 3.955161 3.955181 2.353614 3.117749 2.353616 18 O 4.357435 2.798132 2.385629 3.127648 1.443802 19 O 2.798128 4.357450 1.443802 2.020158 2.385629 20 H 4.815151 4.815164 3.157624 3.666464 3.157623 21 H 4.072434 4.072470 2.944286 3.879947 2.944292 22 H 2.479721 4.330907 3.268161 3.359062 3.841388 23 H 4.330907 2.479719 3.841382 4.210134 3.268165 16 17 18 19 20 16 H 0.000000 17 C 3.117743 0.000000 18 O 2.020160 1.438572 0.000000 19 O 3.127635 1.438571 2.315700 0.000000 20 H 3.666452 1.099430 2.054584 2.054583 0.000000 21 H 3.879948 1.099082 2.082089 2.082089 1.859754 22 H 4.210156 5.439902 5.172147 4.548820 6.379108 23 H 3.359078 5.439909 4.548825 5.172149 6.379112 21 22 23 21 H 0.000000 22 H 5.658670 0.000000 23 H 5.658684 2.616629 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949343 1.1847393 1.0819990 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698101280 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000008 0.000000 -0.000010 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671531564 A.U. after 7 cycles NFock= 6 Conv=0.31D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004359 -0.000000445 -0.000000744 2 6 -0.000002616 -0.000001529 0.000000145 3 6 -0.000002570 0.000001501 0.000000071 4 6 -0.000004294 0.000000276 -0.000000732 5 1 0.000000099 0.000000176 0.000000386 6 1 -0.000000822 0.000000300 0.000000231 7 1 0.000000057 -0.000000162 0.000000343 8 1 -0.000000761 -0.000000298 0.000000201 9 6 -0.000010150 -0.000009100 0.000008757 10 6 -0.000010120 0.000009136 0.000008650 11 1 -0.000000167 -0.000001363 0.000000000 12 1 -0.000000174 0.000001365 0.000000011 13 6 0.000000395 -0.000000163 -0.000003460 14 1 0.000000166 -0.000000195 -0.000000494 15 6 0.000000410 0.000000146 -0.000003500 16 1 0.000000179 0.000000187 -0.000000498 17 6 0.000018031 0.000000081 0.000019030 18 8 -0.000004069 -0.000002135 -0.000013318 19 8 -0.000003996 0.000002164 -0.000013017 20 1 -0.000001305 0.000000004 0.000004612 21 1 0.000005283 0.000000017 0.000002821 22 1 0.000010390 -0.000008671 -0.000004713 23 1 0.000010395 0.000008709 -0.000004781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019030 RMS 0.000005592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000001 Magnitude of corrector gradient = 0.0000459873 Magnitude of analytic gradient = 0.0000464517 Magnitude of difference = 0.0000032617 Angle between gradients (degrees)= 4.0030 Pt 20 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 72 Maximum DWI gradient std dev = 0.904006031 at pt 887 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 0.737907 0.772124 1.435550 2 6 0 0.815607 1.302355 -0.019613 3 6 0 0.815536 -1.302395 -0.019497 4 6 0 0.737861 -0.772028 1.435619 5 1 0 1.593330 1.159318 2.015429 6 1 0 -0.173692 1.166873 1.919007 7 1 0 1.593259 -1.159221 2.015536 8 1 0 -0.173762 -1.166681 1.919108 9 6 0 2.034291 0.670936 -0.667444 10 6 0 2.034256 -0.671101 -0.667383 11 1 0 0.840871 -2.409184 -0.030910 12 1 0 0.841003 2.409142 -0.031127 13 6 0 -0.407270 -0.778764 -0.822457 14 1 0 -0.460381 -1.231029 -1.831245 15 6 0 -0.407233 0.778718 -0.822518 16 1 0 -0.460336 1.230906 -1.831341 17 6 0 -2.267260 0.000066 0.391363 18 8 0 -1.655767 1.157880 -0.204486 19 8 0 -1.655830 -1.157818 -0.204414 20 1 0 -3.326267 0.000086 0.095969 21 1 0 -2.077265 0.000095 1.473903 22 1 0 2.808744 -1.308465 -1.062912 23 1 0 2.808817 1.308226 -1.063034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544151 2.535115 1.550704 0.000000 5 H 1.103597 2.183280 3.287235 2.190457 0.000000 6 H 1.104794 2.180668 3.291451 2.196345 1.769666 7 H 2.190457 3.287237 2.183279 1.103597 2.318539 8 H 2.196345 3.291447 2.180669 1.104794 2.922697 9 C 2.472536 1.517750 2.408160 2.861075 2.762385 10 C 2.861074 2.408161 1.517750 2.472537 3.277549 11 H 3.504544 3.711643 1.107138 2.200363 4.181854 12 H 2.200364 1.107139 3.711643 3.504544 2.513254 13 C 2.969054 2.543824 1.553766 2.531853 3.976450 14 H 4.015030 3.365737 2.217091 3.509824 4.972765 15 C 2.531849 1.553766 2.543824 2.969046 3.493000 16 H 3.509821 2.217091 3.365746 4.015028 4.361228 17 C 3.273748 3.371784 3.371772 3.273737 4.345757 18 O 2.927149 2.482486 3.492064 3.484816 3.935054 19 O 3.484844 3.492077 2.482488 2.927166 4.566603 20 H 4.348337 4.343315 4.343308 4.348329 5.406531 21 H 2.919365 3.506449 3.506426 2.919345 3.887199 22 H 3.854806 3.446367 2.249806 3.289221 4.128361 23 H 3.289224 2.249810 3.446372 3.854813 3.313083 6 7 8 9 10 6 H 0.000000 7 H 2.922695 0.000000 8 H 2.333554 1.769666 0.000000 9 C 3.436694 3.277555 3.865564 0.000000 10 C 3.865565 2.762388 3.436695 1.342037 0.000000 11 H 4.197583 2.513252 2.525047 3.364011 2.202316 12 H 2.525046 4.181857 4.197579 2.202316 3.364012 13 C 3.369820 3.493002 2.778702 2.843743 2.448813 14 H 4.460551 4.361229 3.761840 3.345936 2.809147 15 C 2.778698 3.976446 3.369807 2.448816 2.843749 16 H 3.761831 4.972768 4.460539 2.809161 3.345956 17 C 2.842211 4.345744 2.842188 4.480455 4.480452 18 O 2.589565 4.566576 3.479881 3.750729 4.144359 19 O 3.479920 3.935068 2.589585 4.144361 3.750729 20 H 3.824081 5.406520 3.824064 5.456044 5.456043 21 H 2.276638 3.887175 2.276598 4.684046 4.684038 22 H 4.890200 3.313082 4.219939 2.161990 1.078196 23 H 4.219941 4.128373 4.890205 1.078202 2.161995 11 12 13 14 15 11 H 0.000000 12 H 4.818327 0.000000 13 C 2.200608 3.513849 0.000000 14 H 2.514462 4.264373 1.106805 0.000000 15 C 3.513849 2.200608 1.557482 2.249320 0.000000 16 H 4.264382 2.514457 2.249319 2.461935 1.106805 17 C 3.955159 3.955180 2.353615 3.117755 2.353617 18 O 4.357440 2.798137 2.385629 3.127648 1.443802 19 O 2.798132 4.357455 1.443802 2.020158 2.385628 20 H 4.815155 4.815169 3.157635 3.666483 3.157634 21 H 4.072421 4.072458 2.944279 3.879946 2.944285 22 H 2.479745 4.330957 3.268202 3.359094 3.841435 23 H 4.330962 2.479746 3.841434 4.210180 3.268210 16 17 18 19 20 16 H 0.000000 17 C 3.117749 0.000000 18 O 2.020159 1.438574 0.000000 19 O 3.127635 1.438573 2.315698 0.000000 20 H 3.666470 1.099433 2.054588 2.054587 0.000000 21 H 3.879947 1.099086 2.082094 2.082095 1.859760 22 H 4.210199 5.439943 5.172195 4.548861 6.379159 23 H 3.359112 5.439955 4.548869 5.172202 6.379167 21 22 23 21 H 0.000000 22 H 5.658696 0.000000 23 H 5.658715 2.616691 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949321 1.1847391 1.0819992 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695215321 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671532965 A.U. after 6 cycles NFock= 5 Conv=0.25D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004500 0.000000414 0.000000548 2 6 -0.000001498 0.000001451 -0.000000304 3 6 -0.000001627 -0.000001353 -0.000000275 4 6 -0.000004440 -0.000000521 0.000000493 5 1 -0.000000888 -0.000000256 -0.000000288 6 1 0.000000171 -0.000000138 -0.000000272 7 1 -0.000000865 0.000000244 -0.000000288 8 1 0.000000177 0.000000118 -0.000000273 9 6 0.000010687 0.000010044 -0.000001888 10 6 0.000008884 -0.000008141 -0.000001025 11 1 -0.000000175 0.000001287 -0.000000007 12 1 -0.000000182 -0.000001444 0.000000004 13 6 0.000000109 -0.000000509 -0.000003939 14 1 0.000000198 0.000000028 -0.000000064 15 6 0.000000115 0.000000488 -0.000003985 16 1 0.000000211 -0.000000037 -0.000000061 17 6 0.000017921 0.000000062 0.000018775 18 8 -0.000004897 -0.000003148 -0.000012375 19 8 -0.000004827 0.000003201 -0.000012051 20 1 0.000000804 0.000000002 0.000005001 21 1 0.000004990 0.000000014 0.000000836 22 1 -0.000009107 0.000007748 0.000005162 23 1 -0.000011262 -0.000009552 0.000006275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018775 RMS 0.000005344 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 = 0.0000444442 Magnitude of analytic gradient = 0.0000443905 Magnitude of difference = 0.0000004236 Angle between gradients (degrees)= 0.5421 Pt 20 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.904834433 at pt 148 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 0.737906 0.772124 1.435551 2 6 0 0.815607 1.302355 -0.019613 3 6 0 0.815536 -1.302395 -0.019496 4 6 0 0.737860 -0.772028 1.435619 5 1 0 1.593328 1.159317 2.015429 6 1 0 -0.173692 1.166873 1.919007 7 1 0 1.593258 -1.159221 2.015536 8 1 0 -0.173763 -1.166681 1.919108 9 6 0 2.034294 0.670939 -0.667445 10 6 0 2.034258 -0.671103 -0.667384 11 1 0 0.840871 -2.409180 -0.030909 12 1 0 0.841003 2.409138 -0.031126 13 6 0 -0.407269 -0.778764 -0.822458 14 1 0 -0.460381 -1.231028 -1.831245 15 6 0 -0.407232 0.778719 -0.822519 16 1 0 -0.460336 1.230906 -1.831340 17 6 0 -2.267257 0.000066 0.391367 18 8 0 -1.655767 1.157880 -0.204487 19 8 0 -1.655830 -1.157818 -0.204415 20 1 0 -3.326265 0.000086 0.095979 21 1 0 -2.077255 0.000095 1.473905 22 1 0 2.808710 -1.308437 -1.062896 23 1 0 2.808775 1.308191 -1.063014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535117 2.604751 0.000000 4 C 1.544152 2.535116 1.550704 0.000000 5 H 1.103596 2.183279 3.287235 2.190456 0.000000 6 H 1.104793 2.180668 3.291451 2.196344 1.769665 7 H 2.190457 3.287237 2.183279 1.103597 2.318538 8 H 2.196345 3.291448 2.180669 1.104793 2.922696 9 C 2.472540 1.517752 2.408165 2.861079 2.762387 10 C 2.861078 2.408165 1.517752 2.472540 3.277552 11 H 3.504540 3.711639 1.107134 2.200360 4.181850 12 H 2.200360 1.107133 3.711638 3.504539 2.513251 13 C 2.969054 2.543825 1.553766 2.531853 3.976450 14 H 4.015030 3.365737 2.217090 3.509824 4.972763 15 C 2.531850 1.553766 2.543824 2.969047 3.492999 16 H 3.509821 2.217091 3.365745 4.015027 4.361226 17 C 3.273743 3.371781 3.371769 3.273732 4.345751 18 O 2.927149 2.482486 3.492064 3.484816 3.935053 19 O 3.484844 3.492077 2.482489 2.927166 4.566602 20 H 4.348331 4.343313 4.343306 4.348323 5.406524 21 H 2.919355 3.506441 3.506419 2.919335 3.887187 22 H 3.854763 3.446323 2.249769 3.289184 4.128323 23 H 3.289178 2.249764 3.446315 3.854759 3.313048 6 7 8 9 10 6 H 0.000000 7 H 2.922694 0.000000 8 H 2.333554 1.769665 0.000000 9 C 3.436697 3.277558 3.865568 0.000000 10 C 3.865568 2.762390 3.436697 1.342043 0.000000 11 H 4.197579 2.513250 2.525045 3.364011 2.202313 12 H 2.525043 4.181853 4.197575 2.202312 3.364011 13 C 3.369820 3.493002 2.778702 2.843747 2.448815 14 H 4.460550 4.361228 3.761839 3.345940 2.809148 15 C 2.778699 3.976446 3.369807 2.448819 2.843752 16 H 3.761830 4.972767 4.460539 2.809162 3.345958 17 C 2.842206 4.345738 2.842183 4.480457 4.480452 18 O 2.589565 4.566576 3.479881 3.750732 4.144362 19 O 3.479920 3.935068 2.589585 4.144366 3.750731 20 H 3.824074 5.406514 3.824057 5.456047 5.456045 21 H 2.276629 3.887164 2.276588 4.684042 4.684033 22 H 4.890156 3.313055 4.219903 2.161951 1.078147 23 H 4.219896 4.128326 4.890150 1.078140 2.161945 11 12 13 14 15 11 H 0.000000 12 H 4.818318 0.000000 13 C 2.200604 3.513845 0.000000 14 H 2.514459 4.264368 1.106804 0.000000 15 C 3.513845 2.200604 1.557483 2.249319 0.000000 16 H 4.264378 2.514454 2.249319 2.461935 1.106804 17 C 3.955154 3.955174 2.353614 3.117755 2.353616 18 O 4.357436 2.798135 2.385629 3.127647 1.443802 19 O 2.798130 4.357450 1.443802 2.020157 2.385628 20 H 4.815151 4.815164 3.157636 3.666487 3.157635 21 H 4.072412 4.072448 2.944275 3.879944 2.944281 22 H 2.479722 4.330910 3.268163 3.359064 3.841391 23 H 4.330905 2.479718 3.841379 4.210130 3.268162 16 17 18 19 20 16 H 0.000000 17 C 3.117749 0.000000 18 O 2.020159 1.438574 0.000000 19 O 3.127634 1.438573 2.315697 0.000000 20 H 3.666473 1.099433 2.054588 2.054587 0.000000 21 H 3.879945 1.099086 2.082094 2.082095 1.859760 22 H 4.210159 5.439899 5.172151 4.548824 6.379118 23 H 3.359074 5.439900 4.548823 5.172146 6.379115 21 22 23 21 H 0.000000 22 H 5.658646 0.000000 23 H 5.658654 2.616629 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949327 1.1847402 1.0820004 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698255114 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000001 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671533489 A.U. after 5 cycles NFock= 4 Conv=0.61D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004272 -0.000000107 -0.000000085 2 6 -0.000002751 -0.000001433 0.000000311 3 6 -0.000002483 0.000001242 0.000000170 4 6 -0.000004200 -0.000000247 0.000000142 5 1 -0.000000496 -0.000000084 -0.000000014 6 1 -0.000000252 0.000000058 -0.000000066 7 1 -0.000000754 0.000000194 -0.000000199 8 1 0.000000010 0.000000030 -0.000000198 9 6 -0.000011163 -0.000010169 0.000009204 10 6 -0.000008937 0.000007986 0.000008040 11 1 -0.000000168 -0.000001112 0.000000002 12 1 -0.000000178 0.000001329 0.000000014 13 6 0.000000224 -0.000000166 -0.000003513 14 1 0.000000177 -0.000000172 -0.000000491 15 6 0.000000259 0.000000134 -0.000003543 16 1 0.000000190 0.000000171 -0.000000507 17 6 0.000017886 0.000000069 0.000018696 18 8 -0.000004736 -0.000003040 -0.000012374 19 8 -0.000004667 0.000003085 -0.000012066 20 1 0.000000531 0.000000002 0.000004941 21 1 0.000005006 0.000000014 0.000000989 22 1 0.000009076 -0.000007555 -0.000004064 23 1 0.000011696 0.000009770 -0.000005392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018696 RMS 0.000005521 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 = 0.0000458846 Magnitude of analytic gradient = 0.0000458626 Magnitude of difference = 0.0000001870 Angle between gradients (degrees)= 0.2320 Pt 20 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.905098571 at pt 148 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 0.737907 0.772124 1.435551 2 6 0 0.815608 1.302355 -0.019613 3 6 0 0.815537 -1.302395 -0.019496 4 6 0 0.737862 -0.772028 1.435619 5 1 0 1.593328 1.159317 2.015429 6 1 0 -0.173690 1.166872 1.919006 7 1 0 1.593257 -1.159220 2.015535 8 1 0 -0.173761 -1.166680 1.919106 9 6 0 2.034294 0.670939 -0.667446 10 6 0 2.034259 -0.671104 -0.667384 11 1 0 0.840872 -2.409180 -0.030909 12 1 0 0.841004 2.409137 -0.031126 13 6 0 -0.407269 -0.778764 -0.822457 14 1 0 -0.460381 -1.231028 -1.831244 15 6 0 -0.407232 0.778718 -0.822517 16 1 0 -0.460336 1.230906 -1.831339 17 6 0 -2.267265 0.000066 0.391358 18 8 0 -1.655765 1.157881 -0.204483 19 8 0 -1.655829 -1.157819 -0.204412 20 1 0 -3.326267 0.000086 0.095951 21 1 0 -2.077283 0.000095 1.473899 22 1 0 2.808710 -1.308436 -1.062894 23 1 0 2.808778 1.308193 -1.063013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535117 2.604751 0.000000 4 C 1.544152 2.535116 1.550705 0.000000 5 H 1.103595 2.183278 3.287234 2.190456 0.000000 6 H 1.104792 2.180667 3.291450 2.196343 1.769663 7 H 2.190455 3.287236 2.183278 1.103595 2.318537 8 H 2.196343 3.291446 2.180667 1.104792 2.922694 9 C 2.472540 1.517752 2.408165 2.861079 2.762387 10 C 2.861078 2.408165 1.517752 2.472540 3.277552 11 H 3.504540 3.711638 1.107133 2.200360 4.181849 12 H 2.200360 1.107133 3.711638 3.504539 2.513251 13 C 2.969054 2.543825 1.553766 2.531852 3.976448 14 H 4.015029 3.365737 2.217090 3.509823 4.972762 15 C 2.531849 1.553766 2.543824 2.969046 3.492998 16 H 3.509820 2.217090 3.365745 4.015027 4.361225 17 C 3.273755 3.371788 3.371776 3.273743 4.345762 18 O 2.927146 2.482485 3.492064 3.484814 3.935049 19 O 3.484842 3.492077 2.482487 2.927164 4.566599 20 H 4.348343 4.343316 4.343308 4.348335 5.406536 21 H 2.919382 3.506462 3.506439 2.919362 3.887214 22 H 3.854760 3.446320 2.249767 3.289181 4.128320 23 H 3.289179 2.249766 3.446318 3.854760 3.313048 6 7 8 9 10 6 H 0.000000 7 H 2.922692 0.000000 8 H 2.333552 1.769663 0.000000 9 C 3.436696 3.277557 3.865566 0.000000 10 C 3.865567 2.762389 3.436696 1.342043 0.000000 11 H 4.197577 2.513248 2.525044 3.364011 2.202313 12 H 2.525043 4.181852 4.197573 2.202312 3.364011 13 C 3.369818 3.493000 2.778700 2.843748 2.448816 14 H 4.460548 4.361226 3.761837 3.345939 2.809148 15 C 2.778697 3.976444 3.369805 2.448819 2.843753 16 H 3.761828 4.972765 4.460536 2.809162 3.345958 17 C 2.842217 4.345748 2.842195 4.480463 4.480458 18 O 2.589562 4.566572 3.479878 3.750731 4.144362 19 O 3.479917 3.935064 2.589582 4.144365 3.750731 20 H 3.824090 5.406525 3.824073 5.456046 5.456044 21 H 2.276654 3.887190 2.276613 4.684064 4.684055 22 H 4.890152 3.313052 4.219899 2.161949 1.078144 23 H 4.219896 4.128326 4.890150 1.078142 2.161947 11 12 13 14 15 11 H 0.000000 12 H 4.818317 0.000000 13 C 2.200604 3.513845 0.000000 14 H 2.514459 4.264367 1.106804 0.000000 15 C 3.513844 2.200604 1.557482 2.249319 0.000000 16 H 4.264377 2.514454 2.249318 2.461934 1.106804 17 C 3.955160 3.955180 2.353615 3.117752 2.353617 18 O 4.357436 2.798133 2.385629 3.127648 1.443802 19 O 2.798128 4.357451 1.443802 2.020158 2.385629 20 H 4.815153 4.815166 3.157630 3.666473 3.157629 21 H 4.072429 4.072466 2.944285 3.879948 2.944291 22 H 2.479721 4.330908 3.268162 3.359064 3.841390 23 H 4.330906 2.479719 3.841382 4.210133 3.268165 16 17 18 19 20 16 H 0.000000 17 C 3.117746 0.000000 18 O 2.020159 1.438573 0.000000 19 O 3.127635 1.438573 2.315699 0.000000 20 H 3.666460 1.099433 2.054587 2.054586 0.000000 21 H 3.879950 1.099085 2.082093 2.082093 1.859759 22 H 4.210158 5.439903 5.172149 4.548822 6.379114 23 H 3.359078 5.439908 4.548825 5.172149 6.379116 21 22 23 21 H 0.000000 22 H 5.658665 0.000000 23 H 5.658677 2.616629 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949339 1.1847393 1.0819991 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1697871252 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000001 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671532092 A.U. after 5 cycles NFock= 4 Conv=0.69D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004354 -0.000000366 -0.000000611 2 6 -0.000002664 -0.000001495 0.000000212 3 6 -0.000002561 0.000001432 0.000000098 4 6 -0.000004286 0.000000268 -0.000000664 5 1 0.000000010 0.000000138 0.000000328 6 1 -0.000000745 0.000000256 0.000000185 7 1 0.000000041 -0.000000153 0.000000333 8 1 -0.000000758 -0.000000286 0.000000195 9 6 -0.000010355 -0.000009388 0.000008914 10 6 -0.000009748 0.000008851 0.000008558 11 1 -0.000000167 -0.000001336 0.000000001 12 1 -0.000000174 0.000001379 0.000000014 13 6 0.000000260 -0.000000150 -0.000003503 14 1 0.000000172 -0.000000188 -0.000000511 15 6 0.000000288 0.000000125 -0.000003537 16 1 0.000000185 0.000000183 -0.000000521 17 6 0.000018054 0.000000066 0.000018930 18 8 -0.000004698 -0.000002928 -0.000012647 19 8 -0.000004625 0.000002977 -0.000012320 20 1 0.000000288 0.000000001 0.000004930 21 1 0.000005078 0.000000015 0.000001230 22 1 0.000010031 -0.000008386 -0.000004627 23 1 0.000010726 0.000008987 -0.000004989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018930 RMS 0.000005557 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 = 0.0000460780 Magnitude of analytic gradient = 0.0000461562 Magnitude of difference = 0.0000003762 Angle between gradients (degrees)= 0.4572 Pt 20 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 72 Maximum DWI gradient std dev = 0.904322402 at pt 887 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 0.737907 0.772124 1.435551 2 6 0 0.815607 1.302355 -0.019613 3 6 0 0.815537 -1.302395 -0.019497 4 6 0 0.737861 -0.772028 1.435619 5 1 0 1.593328 1.159317 2.015429 6 1 0 -0.173691 1.166872 1.919006 7 1 0 1.593257 -1.159220 2.015535 8 1 0 -0.173761 -1.166680 1.919107 9 6 0 2.034294 0.670939 -0.667445 10 6 0 2.034259 -0.671104 -0.667384 11 1 0 0.840872 -2.409180 -0.030910 12 1 0 0.841003 2.409138 -0.031126 13 6 0 -0.407269 -0.778764 -0.822457 14 1 0 -0.460381 -1.231028 -1.831244 15 6 0 -0.407232 0.778718 -0.822518 16 1 0 -0.460336 1.230906 -1.831340 17 6 0 -2.267261 0.000066 0.391362 18 8 0 -1.655766 1.157880 -0.204485 19 8 0 -1.655830 -1.157818 -0.204413 20 1 0 -3.326267 0.000086 0.095963 21 1 0 -2.077270 0.000095 1.473902 22 1 0 2.808709 -1.308435 -1.062893 23 1 0 2.808779 1.308194 -1.063013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535117 2.604751 0.000000 4 C 1.544152 2.535116 1.550705 0.000000 5 H 1.103595 2.183278 3.287234 2.190456 0.000000 6 H 1.104792 2.180667 3.291450 2.196344 1.769664 7 H 2.190455 3.287236 2.183278 1.103595 2.318537 8 H 2.196343 3.291446 2.180668 1.104792 2.922695 9 C 2.472539 1.517752 2.408164 2.861079 2.762386 10 C 2.861078 2.408165 1.517752 2.472540 3.277552 11 H 3.504540 3.711638 1.107133 2.200360 4.181849 12 H 2.200360 1.107133 3.711638 3.504539 2.513251 13 C 2.969054 2.543825 1.553766 2.531853 3.976449 14 H 4.015029 3.365737 2.217090 3.509824 4.972762 15 C 2.531849 1.553766 2.543824 2.969047 3.492999 16 H 3.509820 2.217090 3.365745 4.015027 4.361226 17 C 3.273750 3.371785 3.371773 3.273738 4.345757 18 O 2.927148 2.482486 3.492064 3.484816 3.935052 19 O 3.484843 3.492078 2.482488 2.927165 4.566601 20 H 4.348338 4.343315 4.343308 4.348330 5.406531 21 H 2.919370 3.506452 3.506430 2.919350 3.887202 22 H 3.854759 3.446319 2.249766 3.289180 4.128319 23 H 3.289180 2.249767 3.446319 3.854761 3.313049 6 7 8 9 10 6 H 0.000000 7 H 2.922692 0.000000 8 H 2.333553 1.769663 0.000000 9 C 3.436696 3.277557 3.865566 0.000000 10 C 3.865567 2.762389 3.436696 1.342043 0.000000 11 H 4.197578 2.513249 2.525044 3.364011 2.202313 12 H 2.525043 4.181852 4.197574 2.202312 3.364011 13 C 3.369819 3.493001 2.778701 2.843747 2.448816 14 H 4.460549 4.361226 3.761838 3.345940 2.809148 15 C 2.778697 3.976444 3.369806 2.448819 2.843753 16 H 3.761829 4.972765 4.460537 2.809162 3.345958 17 C 2.842212 4.345743 2.842190 4.480460 4.480456 18 O 2.589564 4.566574 3.479880 3.750732 4.144363 19 O 3.479918 3.935065 2.589584 4.144365 3.750731 20 H 3.824083 5.406520 3.824067 5.456047 5.456045 21 H 2.276643 3.887178 2.276603 4.684054 4.684046 22 H 4.890151 3.313051 4.219898 2.161948 1.078143 23 H 4.219898 4.128327 4.890152 1.078144 2.161948 11 12 13 14 15 11 H 0.000000 12 H 4.818317 0.000000 13 C 2.200604 3.513845 0.000000 14 H 2.514459 4.264368 1.106804 0.000000 15 C 3.513844 2.200604 1.557482 2.249319 0.000000 16 H 4.264377 2.514454 2.249318 2.461934 1.106804 17 C 3.955157 3.955177 2.353615 3.117754 2.353617 18 O 4.357436 2.798134 2.385629 3.127647 1.443802 19 O 2.798129 4.357451 1.443802 2.020157 2.385628 20 H 4.815153 4.815166 3.157634 3.666480 3.157632 21 H 4.072421 4.072458 2.944281 3.879947 2.944287 22 H 2.479720 4.330907 3.268161 3.359063 3.841389 23 H 4.330908 2.479720 3.841383 4.210134 3.268166 16 17 18 19 20 16 H 0.000000 17 C 3.117747 0.000000 18 O 2.020159 1.438574 0.000000 19 O 3.127635 1.438573 2.315699 0.000000 20 H 3.666467 1.099433 2.054588 2.054587 0.000000 21 H 3.879948 1.099086 2.082094 2.082095 1.859760 22 H 4.210156 5.439899 5.172148 4.548821 6.379114 23 H 3.359078 5.439907 4.548827 5.172150 6.379119 21 22 23 21 H 0.000000 22 H 5.658654 0.000000 23 H 5.658669 2.616629 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949334 1.1847396 1.0819996 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698001076 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671532743 A.U. after 5 cycles NFock= 4 Conv=0.33D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004322 -0.000000257 -0.000000431 2 6 -0.000002636 -0.000001432 0.000000211 3 6 -0.000002613 0.000001430 0.000000149 4 6 -0.000004260 0.000000198 -0.000000534 5 1 -0.000000163 0.000000062 0.000000210 6 1 -0.000000581 0.000000189 0.000000101 7 1 -0.000000087 -0.000000098 0.000000249 8 1 -0.000000638 -0.000000233 0.000000132 9 6 -0.000009932 -0.000008956 0.000008689 10 6 -0.000010209 0.000009314 0.000008780 11 1 -0.000000167 -0.000001345 0.000000002 12 1 -0.000000175 0.000001312 0.000000013 13 6 0.000000230 -0.000000154 -0.000003519 14 1 0.000000182 -0.000000179 -0.000000514 15 6 0.000000247 0.000000128 -0.000003561 16 1 0.000000195 0.000000173 -0.000000518 17 6 0.000017979 0.000000067 0.000018816 18 8 -0.000004764 -0.000003073 -0.000012438 19 8 -0.000004693 0.000003122 -0.000012129 20 1 0.000000578 0.000000002 0.000004974 21 1 0.000005028 0.000000014 0.000000949 22 1 0.000010574 -0.000008845 -0.000004908 23 1 0.000010228 0.000008562 -0.000004723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018816 RMS 0.000005539 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 = 0.0000460489 Magnitude of analytic gradient = 0.0000460094 Magnitude of difference = 0.0000001785 Angle between gradients (degrees)= 0.2167 Pt 20 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 72 Maximum DWI gradient std dev = 0.904686296 at pt 148 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 0.737907 0.772124 1.435551 2 6 0 0.815607 1.302355 -0.019613 3 6 0 0.815537 -1.302395 -0.019496 4 6 0 0.737861 -0.772028 1.435619 5 1 0 1.593329 1.159318 2.015430 6 1 0 -0.173691 1.166873 1.919007 7 1 0 1.593259 -1.159221 2.015536 8 1 0 -0.173762 -1.166680 1.919107 9 6 0 2.034291 0.670936 -0.667444 10 6 0 2.034256 -0.671101 -0.667382 11 1 0 0.840872 -2.409185 -0.030909 12 1 0 0.841003 2.409142 -0.031126 13 6 0 -0.407269 -0.778764 -0.822457 14 1 0 -0.460381 -1.231028 -1.831245 15 6 0 -0.407232 0.778718 -0.822517 16 1 0 -0.460336 1.230906 -1.831340 17 6 0 -2.267264 0.000066 0.391359 18 8 0 -1.655765 1.157881 -0.204483 19 8 0 -1.655829 -1.157818 -0.204412 20 1 0 -3.326267 0.000086 0.095955 21 1 0 -2.077279 0.000095 1.473900 22 1 0 2.808748 -1.308469 -1.062914 23 1 0 2.808813 1.308222 -1.063032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544152 2.535115 1.550704 0.000000 5 H 1.103597 2.183279 3.287235 2.190457 0.000000 6 H 1.104793 2.180668 3.291451 2.196344 1.769666 7 H 2.190457 3.287237 2.183279 1.103597 2.318539 8 H 2.196344 3.291447 2.180669 1.104794 2.922697 9 C 2.472537 1.517750 2.408160 2.861075 2.762386 10 C 2.861074 2.408160 1.517750 2.472537 3.277549 11 H 3.504544 3.711643 1.107139 2.200364 4.181854 12 H 2.200364 1.107138 3.711643 3.504543 2.513254 13 C 2.969053 2.543824 1.553766 2.531852 3.976450 14 H 4.015030 3.365737 2.217091 3.509824 4.972764 15 C 2.531849 1.553766 2.543824 2.969046 3.492999 16 H 3.509821 2.217091 3.365746 4.015027 4.361227 17 C 3.273753 3.371787 3.371775 3.273742 4.345762 18 O 2.927147 2.482485 3.492064 3.484815 3.935051 19 O 3.484843 3.492077 2.482487 2.927164 4.566601 20 H 4.348342 4.343316 4.343308 4.348333 5.406536 21 H 2.919379 3.506459 3.506436 2.919359 3.887212 22 H 3.854811 3.446373 2.249811 3.289226 4.128366 23 H 3.289220 2.249806 3.446366 3.854807 3.313080 6 7 8 9 10 6 H 0.000000 7 H 2.922694 0.000000 8 H 2.333553 1.769666 0.000000 9 C 3.436694 3.277555 3.865564 0.000000 10 C 3.865564 2.762389 3.436695 1.342037 0.000000 11 H 4.197583 2.513252 2.525048 3.364012 2.202317 12 H 2.525046 4.181857 4.197579 2.202316 3.364011 13 C 3.369819 3.493002 2.778701 2.843744 2.448813 14 H 4.460550 4.361229 3.761839 3.345937 2.809147 15 C 2.778697 3.976446 3.369806 2.448817 2.843749 16 H 3.761830 4.972767 4.460538 2.809161 3.345955 17 C 2.842216 4.345749 2.842193 4.480458 4.480454 18 O 2.589562 4.566575 3.479879 3.750729 4.144358 19 O 3.479918 3.935066 2.589582 4.144361 3.750728 20 H 3.824088 5.406526 3.824071 5.456043 5.456041 21 H 2.276650 3.887188 2.276609 4.684057 4.684048 22 H 4.890205 3.313087 4.219943 2.161995 1.078203 23 H 4.219936 4.128369 4.890200 1.078196 2.161989 11 12 13 14 15 11 H 0.000000 12 H 4.818327 0.000000 13 C 2.200608 3.513849 0.000000 14 H 2.514462 4.264372 1.106805 0.000000 15 C 3.513849 2.200608 1.557482 2.249319 0.000000 16 H 4.264382 2.514457 2.249319 2.461935 1.106805 17 C 3.955162 3.955182 2.353615 3.117753 2.353617 18 O 4.357440 2.798135 2.385629 3.127648 1.443802 19 O 2.798131 4.357454 1.443802 2.020158 2.385628 20 H 4.815156 4.815169 3.157632 3.666476 3.157630 21 H 4.072430 4.072467 2.944284 3.879949 2.944290 22 H 2.479747 4.330962 3.268207 3.359098 3.841441 23 H 4.330957 2.479743 3.841428 4.210175 3.268206 16 17 18 19 20 16 H 0.000000 17 C 3.117747 0.000000 18 O 2.020160 1.438573 0.000000 19 O 3.127635 1.438573 2.315699 0.000000 20 H 3.666462 1.099433 2.054588 2.054587 0.000000 21 H 3.879950 1.099085 2.082093 2.082094 1.859759 22 H 4.210204 5.439951 5.172201 4.548865 6.379162 23 H 3.359109 5.439952 4.548864 5.172196 6.379160 21 22 23 21 H 0.000000 22 H 5.658712 0.000000 23 H 5.658720 2.616691 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949326 1.1847389 1.0819987 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695112287 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671532282 A.U. after 5 cycles NFock= 4 Conv=0.57D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004526 0.000000245 0.000000311 2 6 -0.000001685 0.000001281 -0.000000233 3 6 -0.000001426 -0.000001472 -0.000000390 4 6 -0.000004452 -0.000000524 0.000000456 5 1 -0.000000651 -0.000000152 -0.000000130 6 1 -0.000000045 -0.000000047 -0.000000161 7 1 -0.000000822 0.000000227 -0.000000261 8 1 0.000000136 0.000000099 -0.000000249 9 6 0.000008695 0.000008016 -0.000000865 10 6 0.000010854 -0.000010138 -0.000002010 11 1 -0.000000173 0.000001450 -0.000000008 12 1 -0.000000183 -0.000001236 0.000000006 13 6 0.000000128 -0.000000508 -0.000003931 14 1 0.000000191 0.000000024 -0.000000054 15 6 0.000000166 0.000000475 -0.000003957 16 1 0.000000205 -0.000000026 -0.000000070 17 6 0.000017965 0.000000068 0.000018836 18 8 -0.000004849 -0.000003005 -0.000012557 19 8 -0.000004774 0.000003054 -0.000012229 20 1 0.000000517 0.000000000 0.000004986 21 1 0.000005063 0.000000014 0.000001089 22 1 -0.000011440 0.000009716 0.000006359 23 1 -0.000008895 -0.000007559 0.000005065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018836 RMS 0.000005358 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 = 0.0000444488 Magnitude of analytic gradient = 0.0000445066 Magnitude of difference = 0.0000001822 Angle between gradients (degrees)= 0.2226 Pt 20 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 72 Maximum DWI gradient std dev = 0.904433706 at pt 148 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 0.737908 0.772124 1.435551 2 6 0 0.815608 1.302355 -0.019613 3 6 0 0.815537 -1.302395 -0.019497 4 6 0 0.737862 -0.772028 1.435619 5 1 0 1.593328 1.159317 2.015428 6 1 0 -0.173689 1.166872 1.919006 7 1 0 1.593258 -1.159220 2.015534 8 1 0 -0.173759 -1.166680 1.919107 9 6 0 2.034294 0.670939 -0.667446 10 6 0 2.034258 -0.671104 -0.667385 11 1 0 0.840872 -2.409180 -0.030910 12 1 0 0.841003 2.409137 -0.031126 13 6 0 -0.407269 -0.778764 -0.822456 14 1 0 -0.460382 -1.231028 -1.831243 15 6 0 -0.407232 0.778718 -0.822517 16 1 0 -0.460336 1.230906 -1.831339 17 6 0 -2.267263 0.000066 0.391361 18 8 0 -1.655766 1.157881 -0.204484 19 8 0 -1.655829 -1.157818 -0.204412 20 1 0 -3.326267 0.000086 0.095959 21 1 0 -2.077275 0.000095 1.473901 22 1 0 2.808708 -1.308436 -1.062897 23 1 0 2.808776 1.308193 -1.063016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535117 2.604751 0.000000 4 C 1.544152 2.535116 1.550705 0.000000 5 H 1.103595 2.183278 3.287234 2.190455 0.000000 6 H 1.104791 2.180667 3.291450 2.196343 1.769663 7 H 2.190455 3.287236 2.183277 1.103595 2.318537 8 H 2.196343 3.291446 2.180667 1.104791 2.922694 9 C 2.472540 1.517752 2.408164 2.861079 2.762387 10 C 2.861078 2.408165 1.517752 2.472540 3.277552 11 H 3.504540 3.711638 1.107133 2.200360 4.181849 12 H 2.200360 1.107133 3.711638 3.504539 2.513251 13 C 2.969054 2.543825 1.553766 2.531853 3.976448 14 H 4.015029 3.365737 2.217090 3.509824 4.972762 15 C 2.531849 1.553766 2.543824 2.969047 3.492998 16 H 3.509820 2.217090 3.365745 4.015027 4.361225 17 C 3.273752 3.371787 3.371774 3.273741 4.345759 18 O 2.927148 2.482486 3.492064 3.484816 3.935051 19 O 3.484843 3.492078 2.482488 2.927165 4.566600 20 H 4.348341 4.343316 4.343308 4.348333 5.406533 21 H 2.919376 3.506456 3.506434 2.919356 3.887207 22 H 3.854761 3.446320 2.249767 3.289182 4.128321 23 H 3.289180 2.249766 3.446318 3.854762 3.313050 6 7 8 9 10 6 H 0.000000 7 H 2.922691 0.000000 8 H 2.333552 1.769662 0.000000 9 C 3.436695 3.277557 3.865566 0.000000 10 C 3.865567 2.762390 3.436696 1.342043 0.000000 11 H 4.197577 2.513248 2.525044 3.364011 2.202313 12 H 2.525043 4.181851 4.197573 2.202312 3.364011 13 C 3.369818 3.493000 2.778700 2.843747 2.448815 14 H 4.460548 4.361226 3.761837 3.345939 2.809148 15 C 2.778697 3.976444 3.369805 2.448819 2.843752 16 H 3.761829 4.972764 4.460537 2.809161 3.345957 17 C 2.842215 4.345746 2.842193 4.480461 4.480457 18 O 2.589564 4.566573 3.479880 3.750731 4.144362 19 O 3.479918 3.935064 2.589583 4.144365 3.750731 20 H 3.824087 5.406523 3.824071 5.456047 5.456045 21 H 2.276648 3.887183 2.276608 4.684058 4.684050 22 H 4.890152 3.313054 4.219900 2.161949 1.078144 23 H 4.219897 4.128328 4.890151 1.078143 2.161948 11 12 13 14 15 11 H 0.000000 12 H 4.818317 0.000000 13 C 2.200604 3.513845 0.000000 14 H 2.514459 4.264368 1.106804 0.000000 15 C 3.513844 2.200604 1.557482 2.249319 0.000000 16 H 4.264377 2.514454 2.249318 2.461934 1.106804 17 C 3.955159 3.955179 2.353615 3.117753 2.353617 18 O 4.357436 2.798134 2.385629 3.127647 1.443802 19 O 2.798129 4.357451 1.443802 2.020157 2.385628 20 H 4.815154 4.815166 3.157632 3.666477 3.157631 21 H 4.072425 4.072461 2.944283 3.879947 2.944289 22 H 2.479721 4.330908 3.268161 3.359061 3.841389 23 H 4.330907 2.479719 3.841381 4.210132 3.268164 16 17 18 19 20 16 H 0.000000 17 C 3.117747 0.000000 18 O 2.020159 1.438573 0.000000 19 O 3.127635 1.438573 2.315699 0.000000 20 H 3.666464 1.099433 2.054588 2.054587 0.000000 21 H 3.879948 1.099086 2.082094 2.082094 1.859760 22 H 4.210155 5.439901 5.172148 4.548821 6.379114 23 H 3.359076 5.439906 4.548825 5.172148 6.379117 21 22 23 21 H 0.000000 22 H 5.658660 0.000000 23 H 5.658672 2.616629 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949333 1.1847394 1.0819994 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1697940901 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671532430 A.U. after 5 cycles NFock= 4 Conv=0.50D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004338 -0.000000470 -0.000000772 2 6 -0.000002673 -0.000001505 0.000000169 3 6 -0.000002586 0.000001452 0.000000083 4 6 -0.000004274 0.000000326 -0.000000777 5 1 0.000000170 0.000000206 0.000000432 6 1 -0.000000897 0.000000321 0.000000266 7 1 0.000000147 -0.000000201 0.000000407 8 1 -0.000000861 -0.000000325 0.000000247 9 6 -0.000010273 -0.000009269 0.000008780 10 6 -0.000009896 0.000008969 0.000008556 11 1 -0.000000167 -0.000001368 0.000000002 12 1 -0.000000174 0.000001397 0.000000012 13 6 0.000000225 -0.000000146 -0.000003512 14 1 0.000000181 -0.000000184 -0.000000520 15 6 0.000000245 0.000000121 -0.000003557 16 1 0.000000193 0.000000178 -0.000000528 17 6 0.000018021 0.000000068 0.000018867 18 8 -0.000004744 -0.000003041 -0.000012470 19 8 -0.000004678 0.000003087 -0.000012177 20 1 0.000000503 0.000000002 0.000004967 21 1 0.000005039 0.000000015 0.000001010 22 1 0.000010210 -0.000008505 -0.000004632 23 1 0.000010627 0.000008873 -0.000004852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018867 RMS 0.000005545 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 = 0.0000460808 Magnitude of analytic gradient = 0.0000460577 Magnitude of difference = 0.0000001601 Angle between gradients (degrees)= 0.1970 Pt 20 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 72 Maximum DWI gradient std dev = 0.904533462 at pt 148 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 0.737908 0.772124 1.435551 2 6 0 0.815608 1.302355 -0.019613 3 6 0 0.815537 -1.302395 -0.019496 4 6 0 0.737862 -0.772028 1.435619 5 1 0 1.593330 1.159318 2.015430 6 1 0 -0.173691 1.166873 1.919007 7 1 0 1.593259 -1.159221 2.015536 8 1 0 -0.173762 -1.166680 1.919107 9 6 0 2.034292 0.670936 -0.667444 10 6 0 2.034256 -0.671101 -0.667382 11 1 0 0.840872 -2.409185 -0.030909 12 1 0 0.841004 2.409142 -0.031126 13 6 0 -0.407269 -0.778764 -0.822456 14 1 0 -0.460381 -1.231028 -1.831244 15 6 0 -0.407232 0.778718 -0.822517 16 1 0 -0.460336 1.230906 -1.831340 17 6 0 -2.267265 0.000066 0.391358 18 8 0 -1.655765 1.157881 -0.204482 19 8 0 -1.655829 -1.157819 -0.204412 20 1 0 -3.326268 0.000086 0.095950 21 1 0 -2.077284 0.000095 1.473899 22 1 0 2.808749 -1.308469 -1.062914 23 1 0 2.808812 1.308222 -1.063031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544151 2.535115 1.550704 0.000000 5 H 1.103597 2.183280 3.287235 2.190457 0.000000 6 H 1.104794 2.180668 3.291451 2.196345 1.769666 7 H 2.190457 3.287237 2.183279 1.103597 2.318539 8 H 2.196344 3.291447 2.180668 1.104794 2.922697 9 C 2.472537 1.517750 2.408160 2.861075 2.762386 10 C 2.861074 2.408160 1.517750 2.472537 3.277549 11 H 3.504544 3.711643 1.107139 2.200364 4.181855 12 H 2.200364 1.107138 3.711642 3.504543 2.513254 13 C 2.969053 2.543824 1.553766 2.531852 3.976450 14 H 4.015030 3.365737 2.217091 3.509824 4.972764 15 C 2.531849 1.553766 2.543824 2.969046 3.493000 16 H 3.509821 2.217091 3.365746 4.015027 4.361227 17 C 3.273755 3.371788 3.371776 3.273744 4.345764 18 O 2.927146 2.482485 3.492064 3.484814 3.935051 19 O 3.484843 3.492077 2.482487 2.927164 4.566602 20 H 4.348344 4.343316 4.343309 4.348336 5.406539 21 H 2.919384 3.506462 3.506439 2.919363 3.887217 22 H 3.854812 3.446374 2.249812 3.289227 4.128367 23 H 3.289219 2.249805 3.446365 3.854806 3.313079 6 7 8 9 10 6 H 0.000000 7 H 2.922695 0.000000 8 H 2.333553 1.769666 0.000000 9 C 3.436695 3.277556 3.865564 0.000000 10 C 3.865564 2.762389 3.436695 1.342037 0.000000 11 H 4.197583 2.513252 2.525048 3.364012 2.202317 12 H 2.525046 4.181857 4.197578 2.202316 3.364011 13 C 3.369819 3.493002 2.778700 2.843744 2.448813 14 H 4.460550 4.361229 3.761839 3.345937 2.809147 15 C 2.778697 3.976446 3.369805 2.448817 2.843749 16 H 3.761830 4.972767 4.460538 2.809161 3.345955 17 C 2.842218 4.345750 2.842195 4.480460 4.480455 18 O 2.589562 4.566574 3.479878 3.750729 4.144358 19 O 3.479918 3.935065 2.589582 4.144362 3.750728 20 H 3.824091 5.406528 3.824073 5.456044 5.456041 21 H 2.276655 3.887192 2.276613 4.684061 4.684052 22 H 4.890207 3.313087 4.219944 2.161996 1.078204 23 H 4.219936 4.128368 4.890198 1.078195 2.161988 11 12 13 14 15 11 H 0.000000 12 H 4.818327 0.000000 13 C 2.200608 3.513849 0.000000 14 H 2.514462 4.264372 1.106805 0.000000 15 C 3.513849 2.200608 1.557482 2.249319 0.000000 16 H 4.264382 2.514457 2.249319 2.461935 1.106805 17 C 3.955163 3.955183 2.353615 3.117753 2.353617 18 O 4.357440 2.798135 2.385629 3.127648 1.443802 19 O 2.798131 4.357455 1.443802 2.020158 2.385629 20 H 4.815156 4.815169 3.157631 3.666474 3.157629 21 H 4.072432 4.072470 2.944285 3.879950 2.944292 22 H 2.479748 4.330963 3.268208 3.359098 3.841442 23 H 4.330956 2.479743 3.841427 4.210174 3.268205 16 17 18 19 20 16 H 0.000000 17 C 3.117746 0.000000 18 O 2.020160 1.438573 0.000000 19 O 3.127635 1.438573 2.315700 0.000000 20 H 3.666460 1.099433 2.054588 2.054587 0.000000 21 H 3.879951 1.099085 2.082093 2.082094 1.859759 22 H 4.210205 5.439953 5.172202 4.548865 6.379163 23 H 3.359108 5.439952 4.548863 5.172195 6.379159 21 22 23 21 H 0.000000 22 H 5.658716 0.000000 23 H 5.658723 2.616691 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949328 1.1847387 1.0819984 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1694998030 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000000 -0.000001 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671532045 A.U. after 5 cycles NFock= 4 Conv=0.62D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004533 0.000000380 0.000000478 2 6 -0.000001714 0.000001271 -0.000000175 3 6 -0.000001396 -0.000001484 -0.000000405 4 6 -0.000004458 -0.000000463 0.000000415 5 1 -0.000000823 -0.000000226 -0.000000244 6 1 0.000000123 -0.000000117 -0.000000249 7 1 -0.000000773 0.000000207 -0.000000230 8 1 0.000000085 0.000000075 -0.000000221 9 6 0.000008326 0.000007641 -0.000000658 10 6 0.000011104 -0.000010404 -0.000002145 11 1 -0.000000172 0.000001466 -0.000000010 12 1 -0.000000184 -0.000001228 0.000000006 13 6 0.000000125 -0.000000510 -0.000003941 14 1 0.000000193 0.000000025 -0.000000052 15 6 0.000000174 0.000000474 -0.000003961 16 1 0.000000206 -0.000000025 -0.000000072 17 6 0.000017990 0.000000066 0.000018863 18 8 -0.000004858 -0.000003011 -0.000012585 19 8 -0.000004779 0.000003062 -0.000012244 20 1 0.000000521 0.000000000 0.000004993 21 1 0.000005071 0.000000013 0.000001092 22 1 -0.000011762 0.000009979 0.000006510 23 1 -0.000008466 -0.000007192 0.000004836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018863 RMS 0.000005361 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 = 0.0000444736 Magnitude of analytic gradient = 0.0000445350 Magnitude of difference = 0.0000001948 Angle between gradients (degrees)= 0.2380 Pt 20 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 72 Maximum DWI gradient std dev = 0.904308495 at pt 887 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 0.737908 0.772123 1.435551 2 6 0 0.815607 1.302355 -0.019612 3 6 0 0.815537 -1.302395 -0.019497 4 6 0 0.737862 -0.772028 1.435619 5 1 0 1.593330 1.159318 2.015430 6 1 0 -0.173691 1.166873 1.919007 7 1 0 1.593260 -1.159221 2.015535 8 1 0 -0.173761 -1.166681 1.919108 9 6 0 2.034291 0.670936 -0.667445 10 6 0 2.034255 -0.671101 -0.667384 11 1 0 0.840872 -2.409184 -0.030910 12 1 0 0.841003 2.409143 -0.031126 13 6 0 -0.407269 -0.778764 -0.822457 14 1 0 -0.460382 -1.231028 -1.831244 15 6 0 -0.407232 0.778718 -0.822517 16 1 0 -0.460336 1.230906 -1.831340 17 6 0 -2.267262 0.000066 0.391362 18 8 0 -1.655766 1.157881 -0.204484 19 8 0 -1.655829 -1.157818 -0.204412 20 1 0 -3.326267 0.000086 0.095962 21 1 0 -2.077273 0.000095 1.473902 22 1 0 2.808741 -1.308464 -1.062915 23 1 0 2.808816 1.308227 -1.063037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544151 2.535115 1.550704 0.000000 5 H 1.103597 2.183280 3.287235 2.190457 0.000000 6 H 1.104794 2.180668 3.291451 2.196345 1.769666 7 H 2.190457 3.287237 2.183279 1.103597 2.318539 8 H 2.196344 3.291447 2.180668 1.104794 2.922697 9 C 2.472537 1.517750 2.408160 2.861075 2.762386 10 C 2.861075 2.408161 1.517750 2.472538 3.277550 11 H 3.504544 3.711643 1.107138 2.200363 4.181854 12 H 2.200364 1.107139 3.711643 3.504544 2.513254 13 C 2.969053 2.543824 1.553766 2.531852 3.976450 14 H 4.015030 3.365738 2.217091 3.509824 4.972765 15 C 2.531849 1.553766 2.543824 2.969046 3.493000 16 H 3.509821 2.217091 3.365746 4.015028 4.361228 17 C 3.273751 3.371786 3.371773 3.273740 4.345760 18 O 2.927148 2.482486 3.492064 3.484816 3.935053 19 O 3.484843 3.492077 2.482488 2.927165 4.566602 20 H 4.348340 4.343315 4.343308 4.348332 5.406534 21 H 2.919373 3.506454 3.506432 2.919353 3.887206 22 H 3.854806 3.446366 2.249805 3.289221 4.128362 23 H 3.289226 2.249811 3.446373 3.854814 3.313086 6 7 8 9 10 6 H 0.000000 7 H 2.922695 0.000000 8 H 2.333554 1.769666 0.000000 9 C 3.436695 3.277555 3.865564 0.000000 10 C 3.865565 2.762389 3.436695 1.342037 0.000000 11 H 4.197582 2.513252 2.525047 3.364011 2.202316 12 H 2.525046 4.181857 4.197579 2.202316 3.364012 13 C 3.369819 3.493002 2.778701 2.843743 2.448813 14 H 4.460550 4.361229 3.761839 3.345936 2.809147 15 C 2.778698 3.976446 3.369807 2.448816 2.843749 16 H 3.761830 4.972767 4.460539 2.809160 3.345955 17 C 2.842213 4.345747 2.842192 4.480457 4.480453 18 O 2.589564 4.566576 3.479880 3.750728 4.144359 19 O 3.479918 3.935067 2.589584 4.144361 3.750728 20 H 3.824084 5.406524 3.824069 5.456043 5.456042 21 H 2.276644 3.887183 2.276605 4.684052 4.684044 22 H 4.890200 3.313084 4.219939 2.161989 1.078195 23 H 4.219943 4.128375 4.890207 1.078203 2.161996 11 12 13 14 15 11 H 0.000000 12 H 4.818327 0.000000 13 C 2.200608 3.513849 0.000000 14 H 2.514462 4.264373 1.106805 0.000000 15 C 3.513849 2.200608 1.557482 2.249319 0.000000 16 H 4.264382 2.514457 2.249319 2.461935 1.106805 17 C 3.955161 3.955181 2.353615 3.117754 2.353617 18 O 4.357440 2.798136 2.385629 3.127648 1.443802 19 O 2.798131 4.357455 1.443802 2.020158 2.385628 20 H 4.815156 4.815169 3.157633 3.666479 3.157632 21 H 4.072426 4.072463 2.944282 3.879948 2.944288 22 H 2.479744 4.330956 3.268199 3.359091 3.841433 23 H 4.330963 2.479747 3.841434 4.210180 3.268210 16 17 18 19 20 16 H 0.000000 17 C 3.117748 0.000000 18 O 2.020160 1.438574 0.000000 19 O 3.127635 1.438573 2.315699 0.000000 20 H 3.666466 1.099433 2.054588 2.054587 0.000000 21 H 3.879949 1.099086 2.082094 2.082094 1.859760 22 H 4.210195 5.439943 5.172193 4.548858 6.379156 23 H 3.359111 5.439957 4.548869 5.172202 6.379166 21 22 23 21 H 0.000000 22 H 5.658701 0.000000 23 H 5.658722 2.616691 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949321 1.1847390 1.0819990 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695143319 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671532568 A.U. after 5 cycles NFock= 4 Conv=0.35D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004494 0.000000426 0.000000555 2 6 -0.000001471 0.000001468 -0.000000328 3 6 -0.000001672 -0.000001311 -0.000000279 4 6 -0.000004438 -0.000000455 0.000000408 5 1 -0.000000892 -0.000000261 -0.000000293 6 1 0.000000184 -0.000000139 -0.000000275 7 1 -0.000000779 0.000000205 -0.000000229 8 1 0.000000100 0.000000084 -0.000000233 9 6 0.000010966 0.000010369 -0.000002114 10 6 0.000008434 -0.000007711 -0.000000857 11 1 -0.000000176 0.000001233 -0.000000006 12 1 -0.000000181 -0.000001471 0.000000004 13 6 0.000000121 -0.000000499 -0.000003930 14 1 0.000000197 0.000000024 -0.000000068 15 6 0.000000117 0.000000485 -0.000003985 16 1 0.000000211 -0.000000037 -0.000000061 17 6 0.000017928 0.000000067 0.000018783 18 8 -0.000004872 -0.000003076 -0.000012426 19 8 -0.000004805 0.000003123 -0.000012123 20 1 0.000000660 0.000000002 0.000005007 21 1 0.000005034 0.000000017 0.000000947 22 1 -0.000008566 0.000007325 0.000004978 23 1 -0.000011606 -0.000009868 0.000006526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018783 RMS 0.000005344 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 = 0.0000444333 Magnitude of analytic gradient = 0.0000443925 Magnitude of difference = 0.0000001640 Angle between gradients (degrees)= 0.2050 Pt 20 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 72 Maximum DWI gradient std dev = 0.904614601 at pt 148 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 0.737908 0.772124 1.435551 2 6 0 0.815608 1.302355 -0.019613 3 6 0 0.815537 -1.302395 -0.019496 4 6 0 0.737862 -0.772028 1.435619 5 1 0 1.593328 1.159317 2.015428 6 1 0 -0.173689 1.166872 1.919006 7 1 0 1.593258 -1.159220 2.015535 8 1 0 -0.173760 -1.166680 1.919107 9 6 0 2.034294 0.670939 -0.667446 10 6 0 2.034259 -0.671104 -0.667385 11 1 0 0.840872 -2.409180 -0.030909 12 1 0 0.841003 2.409138 -0.031126 13 6 0 -0.407269 -0.778764 -0.822457 14 1 0 -0.460381 -1.231028 -1.831244 15 6 0 -0.407232 0.778718 -0.822517 16 1 0 -0.460336 1.230906 -1.831339 17 6 0 -2.267263 0.000066 0.391361 18 8 0 -1.655766 1.157881 -0.204483 19 8 0 -1.655829 -1.157818 -0.204412 20 1 0 -3.326267 0.000086 0.095959 21 1 0 -2.077275 0.000095 1.473901 22 1 0 2.808705 -1.308433 -1.062895 23 1 0 2.808779 1.308196 -1.063018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535117 2.604751 0.000000 4 C 1.544152 2.535116 1.550705 0.000000 5 H 1.103595 2.183278 3.287234 2.190455 0.000000 6 H 1.104792 2.180667 3.291450 2.196343 1.769663 7 H 2.190455 3.287236 2.183278 1.103595 2.318537 8 H 2.196343 3.291446 2.180667 1.104792 2.922694 9 C 2.472540 1.517752 2.408164 2.861079 2.762387 10 C 2.861079 2.408165 1.517752 2.472541 3.277552 11 H 3.504540 3.711638 1.107133 2.200360 4.181848 12 H 2.200360 1.107133 3.711638 3.504539 2.513251 13 C 2.969054 2.543825 1.553766 2.531853 3.976448 14 H 4.015029 3.365737 2.217090 3.509823 4.972762 15 C 2.531849 1.553766 2.543824 2.969046 3.492998 16 H 3.509820 2.217090 3.365745 4.015027 4.361225 17 C 3.273752 3.371787 3.371774 3.273741 4.345759 18 O 2.927147 2.482486 3.492064 3.484815 3.935050 19 O 3.484843 3.492078 2.482488 2.927165 4.566600 20 H 4.348340 4.343315 4.343308 4.348332 5.406533 21 H 2.919375 3.506456 3.506434 2.919355 3.887207 22 H 3.854757 3.446316 2.249764 3.289179 4.128318 23 H 3.289184 2.249770 3.446323 3.854766 3.313053 6 7 8 9 10 6 H 0.000000 7 H 2.922691 0.000000 8 H 2.333552 1.769662 0.000000 9 C 3.436695 3.277557 3.865566 0.000000 10 C 3.865567 2.762390 3.436696 1.342043 0.000000 11 H 4.197577 2.513248 2.525044 3.364010 2.202312 12 H 2.525043 4.181852 4.197574 2.202312 3.364011 13 C 3.369819 3.493000 2.778700 2.843747 2.448815 14 H 4.460548 4.361226 3.761837 3.345939 2.809148 15 C 2.778697 3.976444 3.369805 2.448819 2.843753 16 H 3.761829 4.972765 4.460537 2.809161 3.345958 17 C 2.842215 4.345745 2.842192 4.480461 4.480457 18 O 2.589563 4.566573 3.479879 3.750731 4.144362 19 O 3.479918 3.935064 2.589583 4.144365 3.750731 20 H 3.824086 5.406522 3.824070 5.456046 5.456045 21 H 2.276648 3.887183 2.276607 4.684058 4.684050 22 H 4.890148 3.313051 4.219897 2.161945 1.078139 23 H 4.219901 4.128332 4.890155 1.078147 2.161952 11 12 13 14 15 11 H 0.000000 12 H 4.818317 0.000000 13 C 2.200604 3.513845 0.000000 14 H 2.514459 4.264368 1.106804 0.000000 15 C 3.513844 2.200604 1.557482 2.249319 0.000000 16 H 4.264377 2.514455 2.249318 2.461934 1.106804 17 C 3.955158 3.955179 2.353615 3.117753 2.353617 18 O 4.357436 2.798134 2.385629 3.127647 1.443802 19 O 2.798129 4.357451 1.443802 2.020157 2.385628 20 H 4.815153 4.815166 3.157632 3.666477 3.157631 21 H 4.072424 4.072462 2.944282 3.879947 2.944289 22 H 2.479719 4.330904 3.268157 3.359059 3.841385 23 H 4.330911 2.479721 3.841385 4.210135 3.268168 16 17 18 19 20 16 H 0.000000 17 C 3.117747 0.000000 18 O 2.020159 1.438573 0.000000 19 O 3.127635 1.438573 2.315699 0.000000 20 H 3.666464 1.099433 2.054588 2.054587 0.000000 21 H 3.879948 1.099086 2.082093 2.082094 1.859759 22 H 4.210152 5.439897 5.172144 4.548818 6.379110 23 H 3.359079 5.439910 4.548828 5.172152 6.379120 21 22 23 21 H 0.000000 22 H 5.658656 0.000000 23 H 5.658676 2.616629 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949334 1.1847395 1.0819994 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1697962129 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671532442 A.U. after 5 cycles NFock= 4 Conv=0.46D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004336 -0.000000455 -0.000000736 2 6 -0.000002515 -0.000001386 0.000000095 3 6 -0.000002710 0.000001532 0.000000173 4 6 -0.000004273 0.000000281 -0.000000721 5 1 0.000000140 0.000000194 0.000000415 6 1 -0.000000877 0.000000310 0.000000254 7 1 0.000000090 -0.000000172 0.000000363 8 1 -0.000000793 -0.000000301 0.000000215 9 6 -0.000008765 -0.000007752 0.000008027 10 6 -0.000011219 0.000010316 0.000009211 11 1 -0.000000167 -0.000001466 0.000000002 12 1 -0.000000174 0.000001251 0.000000012 13 6 0.000000246 -0.000000148 -0.000003499 14 1 0.000000176 -0.000000187 -0.000000522 15 6 0.000000250 0.000000128 -0.000003545 16 1 0.000000190 0.000000177 -0.000000513 17 6 0.000018019 0.000000059 0.000018877 18 8 -0.000004742 -0.000003012 -0.000012535 19 8 -0.000004671 0.000003069 -0.000012195 20 1 0.000000453 0.000000001 0.000004958 21 1 0.000005047 0.000000014 0.000001060 22 1 0.000011777 -0.000009835 -0.000005456 23 1 0.000008858 0.000007380 -0.000003939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018877 RMS 0.000005544 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 = 0.0000460352 Magnitude of analytic gradient = 0.0000460550 Magnitude of difference = 0.0000001435 Angle between gradients (degrees)= 0.1769 Pt 20 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 72 Maximum DWI gradient std dev = 0.904525548 at pt 148 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 0.737907 0.772123 1.435551 2 6 0 0.815608 1.302355 -0.019613 3 6 0 0.815537 -1.302395 -0.019496 4 6 0 0.737862 -0.772028 1.435619 5 1 0 1.593330 1.159318 2.015430 6 1 0 -0.173692 1.166873 1.919007 7 1 0 1.593259 -1.159221 2.015536 8 1 0 -0.173761 -1.166681 1.919108 9 6 0 2.034291 0.670936 -0.667444 10 6 0 2.034256 -0.671101 -0.667383 11 1 0 0.840872 -2.409184 -0.030910 12 1 0 0.841003 2.409143 -0.031126 13 6 0 -0.407269 -0.778764 -0.822456 14 1 0 -0.460381 -1.231028 -1.831244 15 6 0 -0.407232 0.778718 -0.822517 16 1 0 -0.460336 1.230906 -1.831340 17 6 0 -2.267265 0.000066 0.391358 18 8 0 -1.655765 1.157881 -0.204483 19 8 0 -1.655829 -1.157819 -0.204411 20 1 0 -3.326268 0.000086 0.095950 21 1 0 -2.077283 0.000095 1.473899 22 1 0 2.808743 -1.308464 -1.062912 23 1 0 2.808818 1.308227 -1.063035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544151 2.535115 1.550704 0.000000 5 H 1.103597 2.183279 3.287235 2.190457 0.000000 6 H 1.104794 2.180668 3.291451 2.196344 1.769666 7 H 2.190457 3.287237 2.183279 1.103597 2.318539 8 H 2.196344 3.291447 2.180668 1.104794 2.922697 9 C 2.472537 1.517750 2.408160 2.861075 2.762386 10 C 2.861074 2.408161 1.517750 2.472537 3.277550 11 H 3.504544 3.711642 1.107138 2.200363 4.181854 12 H 2.200364 1.107139 3.711643 3.504544 2.513254 13 C 2.969053 2.543824 1.553766 2.531852 3.976450 14 H 4.015030 3.365737 2.217091 3.509824 4.972764 15 C 2.531849 1.553766 2.543824 2.969046 3.493000 16 H 3.509821 2.217091 3.365745 4.015027 4.361227 17 C 3.273755 3.371788 3.371776 3.273744 4.345764 18 O 2.927147 2.482485 3.492064 3.484815 3.935052 19 O 3.484842 3.492077 2.482487 2.927164 4.566601 20 H 4.348344 4.343316 4.343309 4.348336 5.406539 21 H 2.919383 3.506462 3.506440 2.919364 3.887216 22 H 3.854804 3.446365 2.249805 3.289219 4.128361 23 H 3.289226 2.249812 3.446373 3.854814 3.313085 6 7 8 9 10 6 H 0.000000 7 H 2.922695 0.000000 8 H 2.333553 1.769666 0.000000 9 C 3.436694 3.277555 3.865563 0.000000 10 C 3.865565 2.762389 3.436695 1.342037 0.000000 11 H 4.197582 2.513252 2.525047 3.364011 2.202316 12 H 2.525046 4.181857 4.197579 2.202316 3.364012 13 C 3.369819 3.493002 2.778701 2.843743 2.448813 14 H 4.460549 4.361229 3.761839 3.345936 2.809147 15 C 2.778697 3.976446 3.369806 2.448816 2.843749 16 H 3.761830 4.972767 4.460538 2.809161 3.345955 17 C 2.842217 4.345751 2.842196 4.480459 4.480456 18 O 2.589562 4.566575 3.479879 3.750728 4.144359 19 O 3.479917 3.935066 2.589582 4.144361 3.750728 20 H 3.824090 5.406529 3.824074 5.456043 5.456042 21 H 2.276654 3.887193 2.276614 4.684060 4.684053 22 H 4.890198 3.313082 4.219937 2.161988 1.078194 23 H 4.219943 4.128375 4.890207 1.078204 2.161996 11 12 13 14 15 11 H 0.000000 12 H 4.818327 0.000000 13 C 2.200608 3.513849 0.000000 14 H 2.514462 4.264373 1.106805 0.000000 15 C 3.513848 2.200608 1.557482 2.249319 0.000000 16 H 4.264382 2.514457 2.249319 2.461935 1.106805 17 C 3.955163 3.955183 2.353615 3.117753 2.353617 18 O 4.357440 2.798135 2.385629 3.127648 1.443802 19 O 2.798130 4.357455 1.443802 2.020158 2.385629 20 H 4.815157 4.815169 3.157631 3.666473 3.157629 21 H 4.072433 4.072469 2.944285 3.879950 2.944291 22 H 2.479744 4.330955 3.268200 3.359093 3.841434 23 H 4.330963 2.479747 3.841435 4.210182 3.268212 16 17 18 19 20 16 H 0.000000 17 C 3.117746 0.000000 18 O 2.020160 1.438573 0.000000 19 O 3.127636 1.438573 2.315700 0.000000 20 H 3.666461 1.099433 2.054588 2.054587 0.000000 21 H 3.879951 1.099085 2.082093 2.082094 1.859759 22 H 4.210197 5.439945 5.172193 4.548859 6.379155 23 H 3.359113 5.439960 4.548870 5.172203 6.379166 21 22 23 21 H 0.000000 22 H 5.658709 0.000000 23 H 5.658730 2.616691 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949327 1.1847387 1.0819984 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1694977810 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000000 -0.000001 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671532044 A.U. after 5 cycles NFock= 4 Conv=0.58D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004521 0.000000360 0.000000473 2 6 -0.000001448 0.000001465 -0.000000344 3 6 -0.000001679 -0.000001286 -0.000000247 4 6 -0.000004467 -0.000000491 0.000000437 5 1 -0.000000805 -0.000000223 -0.000000237 6 1 0.000000097 -0.000000103 -0.000000230 7 1 -0.000000811 0.000000218 -0.000000249 8 1 0.000000129 0.000000098 -0.000000251 9 6 0.000011140 0.000010520 -0.000002126 10 6 0.000008258 -0.000007496 -0.000000662 11 1 -0.000000175 0.000001214 -0.000000006 12 1 -0.000000180 -0.000001474 0.000000003 13 6 0.000000150 -0.000000499 -0.000003928 14 1 0.000000193 0.000000019 -0.000000068 15 6 0.000000141 0.000000484 -0.000003987 16 1 0.000000207 -0.000000032 -0.000000059 17 6 0.000017993 0.000000062 0.000018861 18 8 -0.000004845 -0.000003009 -0.000012552 19 8 -0.000004784 0.000003063 -0.000012254 20 1 0.000000524 0.000000002 0.000004993 21 1 0.000005070 0.000000015 0.000001089 22 1 -0.000008361 0.000007118 0.000004779 23 1 -0.000011826 -0.000010026 0.000006564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018861 RMS 0.000005360 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 = 0.0000444826 Magnitude of analytic gradient = 0.0000445250 Magnitude of difference = 0.0000001763 Angle between gradients (degrees)= 0.2204 Pt 20 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 72 Maximum DWI gradient std dev = 0.904313516 at pt 887 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 0.737908 0.772124 1.435551 2 6 0 0.815608 1.302355 -0.019613 3 6 0 0.815537 -1.302395 -0.019496 4 6 0 0.737862 -0.772028 1.435619 5 1 0 1.593329 1.159317 2.015428 6 1 0 -0.173689 1.166873 1.919006 7 1 0 1.593258 -1.159220 2.015535 8 1 0 -0.173760 -1.166679 1.919107 9 6 0 2.034293 0.670939 -0.667447 10 6 0 2.034259 -0.671104 -0.667385 11 1 0 0.840872 -2.409180 -0.030909 12 1 0 0.841004 2.409138 -0.031126 13 6 0 -0.407269 -0.778764 -0.822457 14 1 0 -0.460381 -1.231028 -1.831244 15 6 0 -0.407232 0.778718 -0.822517 16 1 0 -0.460337 1.230906 -1.831339 17 6 0 -2.267262 0.000066 0.391361 18 8 0 -1.655766 1.157881 -0.204483 19 8 0 -1.655829 -1.157818 -0.204413 20 1 0 -3.326267 0.000086 0.095960 21 1 0 -2.077274 0.000095 1.473902 22 1 0 2.808705 -1.308433 -1.062895 23 1 0 2.808779 1.308196 -1.063019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535117 2.604751 0.000000 4 C 1.544152 2.535116 1.550705 0.000000 5 H 1.103595 2.183278 3.287234 2.190456 0.000000 6 H 1.104792 2.180667 3.291450 2.196343 1.769663 7 H 2.190455 3.287236 2.183278 1.103595 2.318537 8 H 2.196343 3.291446 2.180667 1.104792 2.922694 9 C 2.472540 1.517752 2.408164 2.861079 2.762387 10 C 2.861078 2.408165 1.517752 2.472541 3.277552 11 H 3.504540 3.711638 1.107133 2.200360 4.181849 12 H 2.200360 1.107134 3.711639 3.504539 2.513251 13 C 2.969054 2.543825 1.553766 2.531853 3.976448 14 H 4.015029 3.365737 2.217090 3.509824 4.972762 15 C 2.531849 1.553766 2.543824 2.969046 3.492998 16 H 3.509820 2.217090 3.365745 4.015027 4.361225 17 C 3.273752 3.371787 3.371774 3.273740 4.345759 18 O 2.927148 2.482486 3.492064 3.484815 3.935051 19 O 3.484844 3.492078 2.482488 2.927165 4.566601 20 H 4.348340 4.343316 4.343308 4.348332 5.406533 21 H 2.919375 3.506456 3.506433 2.919354 3.887207 22 H 3.854757 3.446316 2.249764 3.289179 4.128317 23 H 3.289184 2.249770 3.446323 3.854766 3.313053 6 7 8 9 10 6 H 0.000000 7 H 2.922692 0.000000 8 H 2.333552 1.769662 0.000000 9 C 3.436696 3.277558 3.865566 0.000000 10 C 3.865567 2.762390 3.436696 1.342043 0.000000 11 H 4.197577 2.513248 2.525044 3.364010 2.202312 12 H 2.525043 4.181852 4.197573 2.202312 3.364011 13 C 3.369819 3.493000 2.778700 2.843747 2.448815 14 H 4.460549 4.361226 3.761838 3.345938 2.809147 15 C 2.778697 3.976444 3.369805 2.448819 2.843753 16 H 3.761829 4.972765 4.460537 2.809161 3.345958 17 C 2.842215 4.345745 2.842192 4.480461 4.480457 18 O 2.589564 4.566573 3.479879 3.750731 4.144363 19 O 3.479919 3.935065 2.589584 4.144365 3.750731 20 H 3.824087 5.406522 3.824069 5.456047 5.456045 21 H 2.276648 3.887182 2.276606 4.684057 4.684049 22 H 4.890148 3.313051 4.219897 2.161945 1.078139 23 H 4.219901 4.128332 4.890156 1.078148 2.161952 11 12 13 14 15 11 H 0.000000 12 H 4.818317 0.000000 13 C 2.200604 3.513845 0.000000 14 H 2.514459 4.264368 1.106804 0.000000 15 C 3.513844 2.200604 1.557482 2.249319 0.000000 16 H 4.264377 2.514454 2.249318 2.461934 1.106804 17 C 3.955158 3.955179 2.353615 3.117753 2.353617 18 O 4.357435 2.798134 2.385629 3.127647 1.443802 19 O 2.798129 4.357451 1.443802 2.020157 2.385628 20 H 4.815153 4.815167 3.157633 3.666478 3.157631 21 H 4.072423 4.072462 2.944282 3.879947 2.944288 22 H 2.479719 4.330904 3.268157 3.359059 3.841385 23 H 4.330911 2.479721 3.841385 4.210135 3.268168 16 17 18 19 20 16 H 0.000000 17 C 3.117747 0.000000 18 O 2.020159 1.438573 0.000000 19 O 3.127634 1.438573 2.315699 0.000000 20 H 3.666464 1.099433 2.054588 2.054587 0.000000 21 H 3.879948 1.099086 2.082094 2.082094 1.859760 22 H 4.210152 5.439897 5.172144 4.548818 6.379110 23 H 3.359078 5.439910 4.548829 5.172153 6.379121 21 22 23 21 H 0.000000 22 H 5.658655 0.000000 23 H 5.658676 2.616629 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949333 1.1847394 1.0819994 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1697913766 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000000 0.000001 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671532487 A.U. after 5 cycles NFock= 4 Conv=0.67D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004328 -0.000000360 -0.000000605 2 6 -0.000002521 -0.000001361 0.000000106 3 6 -0.000002734 0.000001525 0.000000173 4 6 -0.000004266 0.000000289 -0.000000701 5 1 0.000000007 0.000000138 0.000000328 6 1 -0.000000752 0.000000257 0.000000187 7 1 0.000000073 -0.000000165 0.000000352 8 1 -0.000000779 -0.000000295 0.000000208 9 6 -0.000008673 -0.000007663 0.000007985 10 6 -0.000011290 0.000010385 0.000009240 11 1 -0.000000167 -0.000001464 0.000000001 12 1 -0.000000174 0.000001226 0.000000013 13 6 0.000000229 -0.000000148 -0.000003518 14 1 0.000000181 -0.000000184 -0.000000523 15 6 0.000000234 0.000000130 -0.000003563 16 1 0.000000194 0.000000173 -0.000000514 17 6 0.000018011 0.000000058 0.000018850 18 8 -0.000004759 -0.000003055 -0.000012472 19 8 -0.000004688 0.000003113 -0.000012126 20 1 0.000000542 0.000000001 0.000004973 21 1 0.000005033 0.000000012 0.000000974 22 1 0.000011865 -0.000009906 -0.000005493 23 1 0.000008762 0.000007295 -0.000003878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018850 RMS 0.000005539 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 = 0.0000460476 Magnitude of analytic gradient = 0.0000460125 Magnitude of difference = 0.0000002001 Angle between gradients (degrees)= 0.2453 Pt 20 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 72 Maximum DWI gradient std dev = 0.904568484 at pt 148 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 0.737907 0.772123 1.435551 2 6 0 0.815607 1.302355 -0.019613 3 6 0 0.815537 -1.302395 -0.019497 4 6 0 0.737862 -0.772028 1.435619 5 1 0 1.593329 1.159318 2.015430 6 1 0 -0.173692 1.166873 1.919006 7 1 0 1.593259 -1.159221 2.015536 8 1 0 -0.173762 -1.166681 1.919107 9 6 0 2.034291 0.670936 -0.667444 10 6 0 2.034256 -0.671101 -0.667382 11 1 0 0.840872 -2.409185 -0.030910 12 1 0 0.841003 2.409142 -0.031126 13 6 0 -0.407269 -0.778764 -0.822457 14 1 0 -0.460381 -1.231028 -1.831245 15 6 0 -0.407232 0.778718 -0.822517 16 1 0 -0.460336 1.230906 -1.831340 17 6 0 -2.267264 0.000066 0.391359 18 8 0 -1.655765 1.157881 -0.204483 19 8 0 -1.655829 -1.157819 -0.204412 20 1 0 -3.326268 0.000086 0.095953 21 1 0 -2.077280 0.000095 1.473900 22 1 0 2.808746 -1.308466 -1.062912 23 1 0 2.808816 1.308225 -1.063033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544151 2.535115 1.550704 0.000000 5 H 1.103597 2.183279 3.287235 2.190457 0.000000 6 H 1.104794 2.180668 3.291451 2.196344 1.769666 7 H 2.190457 3.287237 2.183279 1.103597 2.318539 8 H 2.196345 3.291447 2.180669 1.104794 2.922697 9 C 2.472537 1.517750 2.408160 2.861075 2.762386 10 C 2.861074 2.408161 1.517750 2.472537 3.277550 11 H 3.504544 3.711643 1.107139 2.200363 4.181855 12 H 2.200364 1.107139 3.711643 3.504543 2.513254 13 C 2.969053 2.543824 1.553766 2.531852 3.976450 14 H 4.015030 3.365737 2.217091 3.509824 4.972764 15 C 2.531849 1.553766 2.543824 2.969046 3.493000 16 H 3.509821 2.217091 3.365745 4.015027 4.361227 17 C 3.273754 3.371787 3.371775 3.273743 4.345762 18 O 2.927147 2.482485 3.492064 3.484815 3.935052 19 O 3.484842 3.492077 2.482487 2.927164 4.566601 20 H 4.348342 4.343316 4.343308 4.348334 5.406537 21 H 2.919380 3.506460 3.506437 2.919360 3.887213 22 H 3.854808 3.446370 2.249808 3.289223 4.128364 23 H 3.289223 2.249809 3.446370 3.854810 3.313082 6 7 8 9 10 6 H 0.000000 7 H 2.922695 0.000000 8 H 2.333553 1.769666 0.000000 9 C 3.436694 3.277555 3.865564 0.000000 10 C 3.865564 2.762389 3.436695 1.342037 0.000000 11 H 4.197582 2.513252 2.525047 3.364011 2.202317 12 H 2.525046 4.181857 4.197579 2.202316 3.364011 13 C 3.369819 3.493002 2.778701 2.843744 2.448813 14 H 4.460550 4.361229 3.761839 3.345937 2.809147 15 C 2.778697 3.976446 3.369806 2.448816 2.843749 16 H 3.761830 4.972767 4.460539 2.809161 3.345955 17 C 2.842216 4.345749 2.842194 4.480458 4.480454 18 O 2.589562 4.566575 3.479879 3.750729 4.144358 19 O 3.479917 3.935066 2.589582 4.144361 3.750728 20 H 3.824088 5.406527 3.824072 5.456043 5.456041 21 H 2.276651 3.887190 2.276611 4.684058 4.684050 22 H 4.890203 3.313084 4.219941 2.161992 1.078199 23 H 4.219940 4.128371 4.890203 1.078200 2.161993 11 12 13 14 15 11 H 0.000000 12 H 4.818327 0.000000 13 C 2.200608 3.513849 0.000000 14 H 2.514462 4.264372 1.106805 0.000000 15 C 3.513849 2.200608 1.557482 2.249319 0.000000 16 H 4.264382 2.514457 2.249319 2.461935 1.106805 17 C 3.955162 3.955182 2.353615 3.117753 2.353617 18 O 4.357440 2.798135 2.385629 3.127648 1.443802 19 O 2.798131 4.357454 1.443802 2.020158 2.385628 20 H 4.815156 4.815169 3.157631 3.666475 3.157630 21 H 4.072431 4.072467 2.944284 3.879949 2.944290 22 H 2.479746 4.330959 3.268204 3.359096 3.841438 23 H 4.330960 2.479745 3.841432 4.210179 3.268209 16 17 18 19 20 16 H 0.000000 17 C 3.117747 0.000000 18 O 2.020160 1.438573 0.000000 19 O 3.127636 1.438573 2.315699 0.000000 20 H 3.666462 1.099433 2.054588 2.054587 0.000000 21 H 3.879950 1.099085 2.082093 2.082094 1.859759 22 H 4.210201 5.439949 5.172198 4.548862 6.379159 23 H 3.359111 5.439956 4.548867 5.172200 6.379163 21 22 23 21 H 0.000000 22 H 5.658710 0.000000 23 H 5.658724 2.616691 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949327 1.1847388 1.0819986 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695055011 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671532215 A.U. after 5 cycles NFock= 4 Conv=0.61D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004521 0.000000335 0.000000439 2 6 -0.000001566 0.000001388 -0.000000270 3 6 -0.000001522 -0.000001408 -0.000000315 4 6 -0.000004460 -0.000000523 0.000000476 5 1 -0.000000772 -0.000000209 -0.000000217 6 1 0.000000074 -0.000000092 -0.000000217 7 1 -0.000000845 0.000000233 -0.000000271 8 1 0.000000155 0.000000110 -0.000000264 9 6 0.000009896 0.000009243 -0.000001501 10 6 0.000009795 -0.000009043 -0.000001443 11 1 -0.000000174 0.000001364 -0.000000007 12 1 -0.000000182 -0.000001369 0.000000004 13 6 0.000000144 -0.000000507 -0.000003928 14 1 0.000000192 0.000000024 -0.000000056 15 6 0.000000153 0.000000482 -0.000003971 16 1 0.000000206 -0.000000030 -0.000000061 17 6 0.000017968 0.000000065 0.000018839 18 8 -0.000004853 -0.000003016 -0.000012543 19 8 -0.000004788 0.000003065 -0.000012247 20 1 0.000000535 0.000000002 0.000004991 21 1 0.000005063 0.000000016 0.000001076 22 1 -0.000010167 0.000008636 0.000005693 23 1 -0.000010332 -0.000008765 0.000005792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018839 RMS 0.000005360 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 = 0.0000444617 Magnitude of analytic gradient = 0.0000445218 Magnitude of difference = 0.0000001842 Angle between gradients (degrees)= 0.2243 Pt 20 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 72 Maximum DWI gradient std dev = 0.904399634 at pt 887 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 0.737908 0.772124 1.435551 2 6 0 0.815607 1.302355 -0.019613 3 6 0 0.815537 -1.302395 -0.019496 4 6 0 0.737861 -0.772028 1.435619 5 1 0 1.593329 1.159317 2.015428 6 1 0 -0.173689 1.166873 1.919006 7 1 0 1.593258 -1.159220 2.015535 8 1 0 -0.173761 -1.166680 1.919107 9 6 0 2.034294 0.670939 -0.667446 10 6 0 2.034258 -0.671104 -0.667385 11 1 0 0.840872 -2.409180 -0.030909 12 1 0 0.841003 2.409138 -0.031126 13 6 0 -0.407269 -0.778764 -0.822457 14 1 0 -0.460381 -1.231028 -1.831244 15 6 0 -0.407232 0.778719 -0.822518 16 1 0 -0.460336 1.230906 -1.831339 17 6 0 -2.267261 0.000066 0.391363 18 8 0 -1.655766 1.157880 -0.204484 19 8 0 -1.655830 -1.157818 -0.204413 20 1 0 -3.326267 0.000086 0.095966 21 1 0 -2.077269 0.000095 1.473903 22 1 0 2.808705 -1.308434 -1.062895 23 1 0 2.808779 1.308195 -1.063018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535117 2.604751 0.000000 4 C 1.544152 2.535116 1.550705 0.000000 5 H 1.103595 2.183278 3.287234 2.190456 0.000000 6 H 1.104792 2.180667 3.291450 2.196343 1.769663 7 H 2.190456 3.287236 2.183278 1.103595 2.318537 8 H 2.196343 3.291446 2.180668 1.104792 2.922694 9 C 2.472540 1.517752 2.408164 2.861079 2.762386 10 C 2.861078 2.408165 1.517752 2.472540 3.277552 11 H 3.504540 3.711638 1.107133 2.200360 4.181848 12 H 2.200360 1.107133 3.711638 3.504539 2.513251 13 C 2.969054 2.543825 1.553766 2.531853 3.976448 14 H 4.015029 3.365737 2.217090 3.509824 4.972762 15 C 2.531850 1.553766 2.543824 2.969046 3.492998 16 H 3.509820 2.217090 3.365745 4.015027 4.361225 17 C 3.273750 3.371785 3.371772 3.273738 4.345757 18 O 2.927148 2.482486 3.492064 3.484815 3.935051 19 O 3.484844 3.492078 2.482488 2.927166 4.566601 20 H 4.348338 4.343315 4.343308 4.348329 5.406530 21 H 2.919369 3.506452 3.506429 2.919349 3.887201 22 H 3.854758 3.446317 2.249764 3.289179 4.128318 23 H 3.289183 2.249769 3.446322 3.854765 3.313052 6 7 8 9 10 6 H 0.000000 7 H 2.922692 0.000000 8 H 2.333552 1.769663 0.000000 9 C 3.436696 3.277558 3.865566 0.000000 10 C 3.865567 2.762390 3.436697 1.342043 0.000000 11 H 4.197577 2.513248 2.525044 3.364010 2.202313 12 H 2.525043 4.181852 4.197574 2.202312 3.364011 13 C 3.369819 3.493001 2.778701 2.843747 2.448815 14 H 4.460549 4.361227 3.761838 3.345938 2.809147 15 C 2.778698 3.976445 3.369805 2.448819 2.843753 16 H 3.761829 4.972765 4.460537 2.809161 3.345958 17 C 2.842213 4.345743 2.842189 4.480459 4.480456 18 O 2.589565 4.566574 3.479879 3.750731 4.144362 19 O 3.479920 3.935066 2.589584 4.144365 3.750731 20 H 3.824083 5.406520 3.824066 5.456047 5.456045 21 H 2.276643 3.887176 2.276601 4.684053 4.684045 22 H 4.890149 3.313052 4.219898 2.161946 1.078140 23 H 4.219900 4.128331 4.890155 1.078146 2.161951 11 12 13 14 15 11 H 0.000000 12 H 4.818317 0.000000 13 C 2.200604 3.513845 0.000000 14 H 2.514459 4.264368 1.106804 0.000000 15 C 3.513844 2.200604 1.557483 2.249319 0.000000 16 H 4.264377 2.514454 2.249319 2.461934 1.106804 17 C 3.955157 3.955178 2.353615 3.117754 2.353617 18 O 4.357436 2.798134 2.385629 3.127647 1.443802 19 O 2.798129 4.357451 1.443802 2.020157 2.385628 20 H 4.815153 4.815166 3.157634 3.666480 3.157632 21 H 4.072420 4.072458 2.944280 3.879946 2.944286 22 H 2.479719 4.330905 3.268158 3.359059 3.841386 23 H 4.330910 2.479721 3.841384 4.210134 3.268167 16 17 18 19 20 16 H 0.000000 17 C 3.117747 0.000000 18 O 2.020159 1.438574 0.000000 19 O 3.127634 1.438573 2.315699 0.000000 20 H 3.666467 1.099433 2.054588 2.054587 0.000000 21 H 3.879947 1.099086 2.082094 2.082095 1.859760 22 H 4.210153 5.439896 5.172145 4.548819 6.379111 23 H 3.359078 5.439908 4.548828 5.172151 6.379120 21 22 23 21 H 0.000000 22 H 5.658651 0.000000 23 H 5.658671 2.616629 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949331 1.1847396 1.0819997 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698025243 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000000 0.000001 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671532770 A.U. after 5 cycles NFock= 4 Conv=0.72D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004318 -0.000000430 -0.000000648 2 6 -0.000002557 -0.000001395 0.000000116 3 6 -0.000002704 0.000001481 0.000000185 4 6 -0.000004249 0.000000120 -0.000000481 5 1 0.000000055 0.000000159 0.000000361 6 1 -0.000000801 0.000000276 0.000000212 7 1 -0.000000148 -0.000000068 0.000000202 8 1 -0.000000562 -0.000000207 0.000000097 9 6 -0.000009099 -0.000008090 0.000008199 10 6 -0.000010994 0.000010074 0.000009079 11 1 -0.000000168 -0.000001407 0.000000002 12 1 -0.000000174 0.000001269 0.000000013 13 6 0.000000223 -0.000000150 -0.000003512 14 1 0.000000180 -0.000000183 -0.000000520 15 6 0.000000235 0.000000128 -0.000003559 16 1 0.000000195 0.000000171 -0.000000515 17 6 0.000017976 0.000000061 0.000018809 18 8 -0.000004755 -0.000003060 -0.000012434 19 8 -0.000004685 0.000003117 -0.000012095 20 1 0.000000559 -0.000000001 0.000004968 21 1 0.000005023 0.000000015 0.000000956 22 1 0.000011506 -0.000009599 -0.000005299 23 1 0.000009260 0.000007717 -0.000004139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018809 RMS 0.000005535 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 = 0.0000460238 Magnitude of analytic gradient = 0.0000459811 Magnitude of difference = 0.0000002287 Angle between gradients (degrees)= 0.2799 Pt 20 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.904721618 at pt 148 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 0.737907 0.772123 1.435551 2 6 0 0.815607 1.302355 -0.019613 3 6 0 0.815537 -1.302395 -0.019496 4 6 0 0.737861 -0.772028 1.435619 5 1 0 1.593328 1.159318 2.015430 6 1 0 -0.173692 1.166873 1.919006 7 1 0 1.593259 -1.159221 2.015536 8 1 0 -0.173762 -1.166681 1.919107 9 6 0 2.034292 0.670937 -0.667444 10 6 0 2.034256 -0.671101 -0.667382 11 1 0 0.840872 -2.409185 -0.030910 12 1 0 0.841003 2.409142 -0.031126 13 6 0 -0.407269 -0.778764 -0.822457 14 1 0 -0.460381 -1.231029 -1.831245 15 6 0 -0.407232 0.778718 -0.822518 16 1 0 -0.460336 1.230906 -1.831340 17 6 0 -2.267263 0.000066 0.391360 18 8 0 -1.655766 1.157881 -0.204484 19 8 0 -1.655829 -1.157818 -0.204413 20 1 0 -3.326267 0.000086 0.095958 21 1 0 -2.077275 0.000095 1.473900 22 1 0 2.808749 -1.308469 -1.062913 23 1 0 2.808813 1.308222 -1.063031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544152 2.535115 1.550704 0.000000 5 H 1.103597 2.183279 3.287235 2.190457 0.000000 6 H 1.104793 2.180668 3.291451 2.196344 1.769665 7 H 2.190457 3.287237 2.183279 1.103597 2.318538 8 H 2.196345 3.291447 2.180669 1.104794 2.922697 9 C 2.472537 1.517750 2.408160 2.861075 2.762386 10 C 2.861074 2.408160 1.517750 2.472537 3.277549 11 H 3.504544 3.711643 1.107139 2.200364 4.181854 12 H 2.200364 1.107138 3.711642 3.504543 2.513254 13 C 2.969053 2.543824 1.553766 2.531852 3.976450 14 H 4.015030 3.365738 2.217091 3.509824 4.972764 15 C 2.531849 1.553766 2.543824 2.969046 3.492999 16 H 3.509821 2.217091 3.365746 4.015027 4.361227 17 C 3.273751 3.371786 3.371774 3.273740 4.345760 18 O 2.927147 2.482485 3.492064 3.484815 3.935052 19 O 3.484842 3.492077 2.482488 2.927164 4.566601 20 H 4.348340 4.343315 4.343308 4.348332 5.406534 21 H 2.919374 3.506456 3.506433 2.919355 3.887207 22 H 3.854812 3.446373 2.249811 3.289226 4.128367 23 H 3.289219 2.249805 3.446365 3.854806 3.313079 6 7 8 9 10 6 H 0.000000 7 H 2.922695 0.000000 8 H 2.333553 1.769666 0.000000 9 C 3.436694 3.277555 3.865564 0.000000 10 C 3.865564 2.762388 3.436695 1.342037 0.000000 11 H 4.197582 2.513252 2.525048 3.364012 2.202317 12 H 2.525046 4.181857 4.197579 2.202316 3.364011 13 C 3.369819 3.493002 2.778701 2.843744 2.448813 14 H 4.460550 4.361229 3.761839 3.345937 2.809147 15 C 2.778697 3.976446 3.369806 2.448817 2.843749 16 H 3.761830 4.972767 4.460539 2.809161 3.345955 17 C 2.842213 4.345747 2.842192 4.480458 4.480453 18 O 2.589563 4.566575 3.479879 3.750729 4.144358 19 O 3.479917 3.935066 2.589583 4.144362 3.750728 20 H 3.824085 5.406524 3.824069 5.456044 5.456041 21 H 2.276646 3.887184 2.276606 4.684054 4.684045 22 H 4.890206 3.313086 4.219944 2.161996 1.078203 23 H 4.219936 4.128368 4.890199 1.078195 2.161989 11 12 13 14 15 11 H 0.000000 12 H 4.818327 0.000000 13 C 2.200608 3.513849 0.000000 14 H 2.514462 4.264372 1.106805 0.000000 15 C 3.513849 2.200608 1.557482 2.249319 0.000000 16 H 4.264382 2.514457 2.249319 2.461935 1.106805 17 C 3.955161 3.955181 2.353615 3.117754 2.353617 18 O 4.357440 2.798136 2.385629 3.127648 1.443802 19 O 2.798131 4.357454 1.443802 2.020158 2.385628 20 H 4.815156 4.815168 3.157632 3.666477 3.157631 21 H 4.072427 4.072464 2.944282 3.879948 2.944288 22 H 2.479748 4.330963 3.268207 3.359098 3.841442 23 H 4.330956 2.479743 3.841428 4.210175 3.268205 16 17 18 19 20 16 H 0.000000 17 C 3.117747 0.000000 18 O 2.020160 1.438573 0.000000 19 O 3.127635 1.438573 2.315699 0.000000 20 H 3.666464 1.099433 2.054588 2.054587 0.000000 21 H 3.879949 1.099085 2.082093 2.082094 1.859759 22 H 4.210204 5.439951 5.172202 4.548865 6.379163 23 H 3.359108 5.439951 4.548864 5.172196 6.379160 21 22 23 21 H 0.000000 22 H 5.658710 0.000000 23 H 5.658716 2.616691 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949326 1.1847391 1.0819989 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695210256 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671532487 A.U. after 5 cycles NFock= 4 Conv=0.62D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004518 0.000000228 0.000000298 2 6 -0.000001698 0.000001265 -0.000000218 3 6 -0.000001391 -0.000001484 -0.000000379 4 6 -0.000004449 -0.000000563 0.000000504 5 1 -0.000000633 -0.000000148 -0.000000126 6 1 -0.000000055 -0.000000039 -0.000000151 7 1 -0.000000873 0.000000247 -0.000000290 8 1 0.000000180 0.000000120 -0.000000275 9 6 0.000008464 0.000007794 -0.000000775 10 6 0.000011031 -0.000010311 -0.000002081 11 1 -0.000000172 0.000001468 -0.000000008 12 1 -0.000000182 -0.000001218 0.000000004 13 6 0.000000133 -0.000000508 -0.000003923 14 1 0.000000191 0.000000025 -0.000000052 15 6 0.000000166 0.000000474 -0.000003951 16 1 0.000000204 -0.000000025 -0.000000070 17 6 0.000017936 0.000000072 0.000018810 18 8 -0.000004847 -0.000003013 -0.000012523 19 8 -0.000004776 0.000003054 -0.000012230 20 1 0.000000531 0.000000003 0.000004981 21 1 0.000005053 0.000000013 0.000001076 22 1 -0.000011651 0.000009887 0.000006452 23 1 -0.000008645 -0.000007343 0.000004927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018810 RMS 0.000005355 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 = 0.0000444140 Magnitude of analytic gradient = 0.0000444782 Magnitude of difference = 0.0000001888 Angle between gradients (degrees)= 0.2288 Pt 20 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 72 Maximum DWI gradient std dev = 0.904543469 at pt 148 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 0.737908 0.772124 1.435551 2 6 0 0.815607 1.302355 -0.019613 3 6 0 0.815536 -1.302395 -0.019496 4 6 0 0.737862 -0.772028 1.435619 5 1 0 1.593330 1.159318 2.015429 6 1 0 -0.173691 1.166873 1.919007 7 1 0 1.593259 -1.159221 2.015536 8 1 0 -0.173762 -1.166680 1.919108 9 6 0 2.034290 0.670936 -0.667445 10 6 0 2.034256 -0.671101 -0.667383 11 1 0 0.840872 -2.409184 -0.030909 12 1 0 0.841003 2.409143 -0.031126 13 6 0 -0.407269 -0.778764 -0.822457 14 1 0 -0.460381 -1.231028 -1.831245 15 6 0 -0.407232 0.778718 -0.822517 16 1 0 -0.460336 1.230907 -1.831340 17 6 0 -2.267261 0.000066 0.391362 18 8 0 -1.655766 1.157880 -0.204484 19 8 0 -1.655830 -1.157818 -0.204413 20 1 0 -3.326267 0.000086 0.095963 21 1 0 -2.077271 0.000095 1.473902 22 1 0 2.808738 -1.308461 -1.062912 23 1 0 2.808818 1.308228 -1.063039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544152 2.535115 1.550704 0.000000 5 H 1.103597 2.183279 3.287235 2.190457 0.000000 6 H 1.104794 2.180668 3.291451 2.196345 1.769666 7 H 2.190457 3.287237 2.183279 1.103597 2.318538 8 H 2.196344 3.291447 2.180669 1.104794 2.922697 9 C 2.472537 1.517750 2.408159 2.861075 2.762386 10 C 2.861075 2.408161 1.517750 2.472538 3.277550 11 H 3.504544 3.711642 1.107138 2.200363 4.181854 12 H 2.200364 1.107139 3.711643 3.504544 2.513254 13 C 2.969054 2.543824 1.553766 2.531852 3.976450 14 H 4.015030 3.365737 2.217091 3.509824 4.972764 15 C 2.531849 1.553766 2.543824 2.969046 3.493000 16 H 3.509821 2.217091 3.365746 4.015028 4.361227 17 C 3.273751 3.371785 3.371773 3.273739 4.345760 18 O 2.927148 2.482486 3.492064 3.484815 3.935053 19 O 3.484844 3.492077 2.482488 2.927166 4.566603 20 H 4.348339 4.343315 4.343308 4.348330 5.406533 21 H 2.919371 3.506453 3.506430 2.919351 3.887205 22 H 3.854801 3.446361 2.249801 3.289217 4.128357 23 H 3.289229 2.249814 3.446376 3.854818 3.313088 6 7 8 9 10 6 H 0.000000 7 H 2.922694 0.000000 8 H 2.333554 1.769666 0.000000 9 C 3.436694 3.277555 3.865563 0.000000 10 C 3.865565 2.762389 3.436696 1.342037 0.000000 11 H 4.197582 2.513251 2.525047 3.364010 2.202316 12 H 2.525046 4.181858 4.197579 2.202316 3.364012 13 C 3.369820 3.493002 2.778701 2.843743 2.448813 14 H 4.460551 4.361229 3.761839 3.345935 2.809147 15 C 2.778698 3.976446 3.369806 2.448816 2.843749 16 H 3.761831 4.972767 4.460539 2.809160 3.345956 17 C 2.842213 4.345745 2.842190 4.480456 4.480453 18 O 2.589564 4.566575 3.479879 3.750728 4.144359 19 O 3.479920 3.935067 2.589584 4.144361 3.750729 20 H 3.824084 5.406522 3.824067 5.456043 5.456042 21 H 2.276644 3.887180 2.276602 4.684051 4.684043 22 H 4.890195 3.313081 4.219935 2.161984 1.078190 23 H 4.219945 4.128379 4.890210 1.078207 2.161998 11 12 13 14 15 11 H 0.000000 12 H 4.818327 0.000000 13 C 2.200607 3.513849 0.000000 14 H 2.514462 4.264373 1.106805 0.000000 15 C 3.513848 2.200608 1.557482 2.249319 0.000000 16 H 4.264382 2.514457 2.249319 2.461935 1.106805 17 C 3.955160 3.955181 2.353615 3.117754 2.353617 18 O 4.357439 2.798136 2.385629 3.127648 1.443802 19 O 2.798131 4.357455 1.443802 2.020158 2.385628 20 H 4.815155 4.815169 3.157633 3.666480 3.157632 21 H 4.072424 4.072462 2.944281 3.879947 2.944287 22 H 2.479742 4.330951 3.268195 3.359088 3.841429 23 H 4.330965 2.479748 3.841437 4.210182 3.268213 16 17 18 19 20 16 H 0.000000 17 C 3.117748 0.000000 18 O 2.020160 1.438573 0.000000 19 O 3.127635 1.438573 2.315699 0.000000 20 H 3.666466 1.099433 2.054588 2.054587 0.000000 21 H 3.879948 1.099086 2.082094 2.082094 1.859760 22 H 4.210192 5.439938 5.172188 4.548854 6.379151 23 H 3.359113 5.439959 4.548872 5.172205 6.379169 21 22 23 21 H 0.000000 22 H 5.658695 0.000000 23 H 5.658723 2.616690 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949321 1.1847391 1.0819991 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695264273 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671532665 A.U. after 5 cycles NFock= 4 Conv=0.41D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004490 0.000000345 0.000000450 2 6 -0.000001349 0.000001505 -0.000000412 3 6 -0.000001827 -0.000001166 -0.000000198 4 6 -0.000004434 -0.000000458 0.000000390 5 1 -0.000000788 -0.000000213 -0.000000220 6 1 0.000000073 -0.000000096 -0.000000219 7 1 -0.000000770 0.000000204 -0.000000227 8 1 0.000000102 0.000000082 -0.000000233 9 6 0.000011965 0.000011411 -0.000002605 10 6 0.000006737 -0.000006029 -0.000000017 11 1 -0.000000177 0.000001069 -0.000000005 12 1 -0.000000180 -0.000001531 0.000000004 13 6 0.000000134 -0.000000489 -0.000003911 14 1 0.000000196 0.000000016 -0.000000083 15 6 0.000000116 0.000000481 -0.000003973 16 1 0.000000210 -0.000000035 -0.000000061 17 6 0.000017918 0.000000052 0.000018777 18 8 -0.000004850 -0.000003040 -0.000012455 19 8 -0.000004787 0.000003105 -0.000012121 20 1 0.000000611 0.000000000 0.000004994 21 1 0.000005035 0.000000014 0.000000990 22 1 -0.000006613 0.000005679 0.000003978 23 1 -0.000012834 -0.000010905 0.000007160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018777 RMS 0.000005340 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 = 0.0000443810 Magnitude of analytic gradient = 0.0000443570 Magnitude of difference = 0.0000000881 Angle between gradients (degrees)= 0.1095 Pt 20 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 72 Maximum DWI gradient std dev = 0.904662933 at pt 148 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 0.737907 0.772124 1.435551 2 6 0 0.815607 1.302355 -0.019613 3 6 0 0.815536 -1.302395 -0.019496 4 6 0 0.737861 -0.772028 1.435619 5 1 0 1.593330 1.159318 2.015430 6 1 0 -0.173693 1.166874 1.919007 7 1 0 1.593259 -1.159221 2.015536 8 1 0 -0.173763 -1.166681 1.919108 9 6 0 2.034291 0.670937 -0.667444 10 6 0 2.034255 -0.671101 -0.667382 11 1 0 0.840871 -2.409185 -0.030909 12 1 0 0.841003 2.409142 -0.031126 13 6 0 -0.407269 -0.778764 -0.822457 14 1 0 -0.460381 -1.231029 -1.831245 15 6 0 -0.407232 0.778718 -0.822518 16 1 0 -0.460336 1.230906 -1.831341 17 6 0 -2.267259 0.000066 0.391364 18 8 0 -1.655766 1.157880 -0.204485 19 8 0 -1.655830 -1.157818 -0.204414 20 1 0 -3.326266 0.000086 0.095970 21 1 0 -2.077264 0.000095 1.473903 22 1 0 2.808750 -1.308470 -1.062916 23 1 0 2.808808 1.308219 -1.063032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544151 2.535115 1.550704 0.000000 5 H 1.103598 2.183280 3.287236 2.190458 0.000000 6 H 1.104795 2.180669 3.291452 2.196346 1.769668 7 H 2.190457 3.287237 2.183279 1.103598 2.318539 8 H 2.196345 3.291448 2.180669 1.104794 2.922698 9 C 2.472537 1.517750 2.408161 2.861076 2.762387 10 C 2.861074 2.408160 1.517750 2.472537 3.277549 11 H 3.504544 3.711643 1.107139 2.200364 4.181855 12 H 2.200363 1.107138 3.711642 3.504543 2.513255 13 C 2.969054 2.543824 1.553766 2.531853 3.976451 14 H 4.015030 3.365738 2.217091 3.509824 4.972766 15 C 2.531849 1.553766 2.543824 2.969046 3.493001 16 H 3.509821 2.217091 3.365746 4.015028 4.361229 17 C 3.273747 3.371783 3.371771 3.273735 4.345757 18 O 2.927148 2.482486 3.492064 3.484815 3.935055 19 O 3.484843 3.492077 2.482488 2.927166 4.566604 20 H 4.348335 4.343314 4.343307 4.348327 5.406530 21 H 2.919363 3.506447 3.506424 2.919343 3.887198 22 H 3.854815 3.446376 2.249814 3.289229 4.128370 23 H 3.289216 2.249801 3.446361 3.854803 3.313078 6 7 8 9 10 6 H 0.000000 7 H 2.922696 0.000000 8 H 2.333554 1.769666 0.000000 9 C 3.436696 3.277556 3.865565 0.000000 10 C 3.865565 2.762389 3.436695 1.342037 0.000000 11 H 4.197584 2.513252 2.525048 3.364012 2.202317 12 H 2.525046 4.181857 4.197579 2.202316 3.364011 13 C 3.369821 3.493003 2.778702 2.843744 2.448812 14 H 4.460552 4.361229 3.761840 3.345937 2.809147 15 C 2.778699 3.976446 3.369807 2.448816 2.843748 16 H 3.761831 4.972768 4.460539 2.809161 3.345955 17 C 2.842209 4.345743 2.842187 4.480455 4.480450 18 O 2.589564 4.566576 3.479880 3.750729 4.144358 19 O 3.479920 3.935068 2.589584 4.144362 3.750728 20 H 3.824078 5.406519 3.824062 5.456044 5.456041 21 H 2.276636 3.887173 2.276596 4.684045 4.684036 22 H 4.890211 3.313090 4.219947 2.161998 1.078206 23 H 4.219934 4.128366 4.890196 1.078190 2.161985 11 12 13 14 15 11 H 0.000000 12 H 4.818327 0.000000 13 C 2.200608 3.513849 0.000000 14 H 2.514462 4.264372 1.106805 0.000000 15 C 3.513849 2.200608 1.557482 2.249320 0.000000 16 H 4.264383 2.514457 2.249319 2.461935 1.106805 17 C 3.955159 3.955179 2.353615 3.117755 2.353616 18 O 4.357440 2.798136 2.385629 3.127648 1.443802 19 O 2.798132 4.357454 1.443802 2.020158 2.385628 20 H 4.815155 4.815167 3.157635 3.666483 3.157633 21 H 4.072420 4.072457 2.944278 3.879946 2.944284 22 H 2.479749 4.330965 3.268208 3.359098 3.841444 23 H 4.330952 2.479741 3.841423 4.210169 3.268200 16 17 18 19 20 16 H 0.000000 17 C 3.117749 0.000000 18 O 2.020160 1.438574 0.000000 19 O 3.127635 1.438573 2.315698 0.000000 20 H 3.666470 1.099433 2.054588 2.054587 0.000000 21 H 3.879947 1.099086 2.082094 2.082095 1.859760 22 H 4.210206 5.439951 5.172204 4.548867 6.379165 23 H 3.359104 5.439944 4.548860 5.172190 6.379156 21 22 23 21 H 0.000000 22 H 5.658703 0.000000 23 H 5.658703 2.616690 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949319 1.1847394 1.0819995 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695357519 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671533056 A.U. after 5 cycles NFock= 4 Conv=0.46D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004468 0.000000716 0.000000987 2 6 -0.000001846 0.000001230 -0.000000041 3 6 -0.000001299 -0.000001572 -0.000000421 4 6 -0.000004400 -0.000000593 0.000000715 5 1 -0.000001338 -0.000000452 -0.000000591 6 1 0.000000631 -0.000000322 -0.000000509 7 1 -0.000001063 0.000000332 -0.000000420 8 1 0.000000356 0.000000187 -0.000000359 9 6 0.000006906 0.000006272 -0.000000061 10 6 0.000011843 -0.000011219 -0.000002600 11 1 -0.000000172 0.000001573 -0.000000009 12 1 -0.000000186 -0.000001181 0.000000008 13 6 0.000000104 -0.000000512 -0.000003934 14 1 0.000000193 0.000000033 -0.000000044 15 6 0.000000163 0.000000471 -0.000003951 16 1 0.000000207 -0.000000026 -0.000000076 17 6 0.000017867 0.000000074 0.000018716 18 8 -0.000004856 -0.000003053 -0.000012411 19 8 -0.000004780 0.000003090 -0.000012104 20 1 0.000000624 0.000000002 0.000004984 21 1 0.000005023 0.000000015 0.000000986 22 1 -0.000012679 0.000010780 0.000007050 23 1 -0.000006830 -0.000005844 0.000004087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018716 RMS 0.000005333 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 = 0.0000443101 Magnitude of analytic gradient = 0.0000442975 Magnitude of difference = 0.0000000997 Angle between gradients (degrees)= 0.1279 Pt 20 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 72 Maximum DWI gradient std dev = 0.904869349 at pt 148 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 0.737909 0.772123 1.435551 2 6 0 0.815608 1.302355 -0.019613 3 6 0 0.815537 -1.302395 -0.019496 4 6 0 0.737863 -0.772028 1.435619 5 1 0 1.593331 1.159318 2.015429 6 1 0 -0.173690 1.166873 1.919007 7 1 0 1.593260 -1.159221 2.015536 8 1 0 -0.173761 -1.166680 1.919108 9 6 0 2.034291 0.670936 -0.667446 10 6 0 2.034255 -0.671101 -0.667384 11 1 0 0.840872 -2.409185 -0.030910 12 1 0 0.841004 2.409142 -0.031126 13 6 0 -0.407269 -0.778764 -0.822456 14 1 0 -0.460382 -1.231028 -1.831244 15 6 0 -0.407232 0.778718 -0.822516 16 1 0 -0.460337 1.230906 -1.831339 17 6 0 -2.267267 0.000066 0.391356 18 8 0 -1.655765 1.157881 -0.204481 19 8 0 -1.655828 -1.157819 -0.204410 20 1 0 -3.326268 0.000086 0.095945 21 1 0 -2.077289 0.000095 1.473898 22 1 0 2.808743 -1.308465 -1.062917 23 1 0 2.808815 1.308226 -1.063037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544151 2.535115 1.550704 0.000000 5 H 1.103597 2.183279 3.287235 2.190457 0.000000 6 H 1.104794 2.180668 3.291451 2.196344 1.769666 7 H 2.190457 3.287237 2.183279 1.103597 2.318539 8 H 2.196344 3.291447 2.180668 1.104794 2.922697 9 C 2.472537 1.517750 2.408160 2.861075 2.762387 10 C 2.861075 2.408161 1.517750 2.472538 3.277550 11 H 3.504544 3.711643 1.107138 2.200363 4.181854 12 H 2.200364 1.107139 3.711643 3.504543 2.513254 13 C 2.969053 2.543824 1.553766 2.531852 3.976450 14 H 4.015030 3.365737 2.217091 3.509824 4.972764 15 C 2.531849 1.553766 2.543824 2.969046 3.493000 16 H 3.509821 2.217091 3.365745 4.015027 4.361227 17 C 3.273758 3.371790 3.371777 3.273747 4.345767 18 O 2.927146 2.482485 3.492064 3.484814 3.935051 19 O 3.484842 3.492077 2.482487 2.927164 4.566601 20 H 4.348347 4.343317 4.343309 4.348339 5.406542 21 H 2.919390 3.506467 3.506444 2.919370 3.887223 22 H 3.854808 3.446368 2.249807 3.289223 4.128365 23 H 3.289225 2.249810 3.446371 3.854813 3.313085 6 7 8 9 10 6 H 0.000000 7 H 2.922695 0.000000 8 H 2.333553 1.769666 0.000000 9 C 3.436695 3.277556 3.865564 0.000000 10 C 3.865565 2.762390 3.436695 1.342037 0.000000 11 H 4.197582 2.513252 2.525047 3.364011 2.202317 12 H 2.525046 4.181857 4.197579 2.202316 3.364012 13 C 3.369819 3.493002 2.778700 2.843743 2.448812 14 H 4.460549 4.361228 3.761838 3.345936 2.809146 15 C 2.778697 3.976445 3.369805 2.448816 2.843748 16 H 3.761830 4.972767 4.460538 2.809160 3.345955 17 C 2.842220 4.345753 2.842198 4.480460 4.480456 18 O 2.589561 4.566574 3.479878 3.750728 4.144358 19 O 3.479917 3.935065 2.589581 4.144361 3.750728 20 H 3.824094 5.406531 3.824078 5.456043 5.456041 21 H 2.276660 3.887199 2.276619 4.684065 4.684057 22 H 4.890202 3.313086 4.219941 2.161991 1.078198 23 H 4.219942 4.128375 4.890205 1.078201 2.161994 11 12 13 14 15 11 H 0.000000 12 H 4.818327 0.000000 13 C 2.200608 3.513849 0.000000 14 H 2.514462 4.264372 1.106805 0.000000 15 C 3.513849 2.200608 1.557482 2.249319 0.000000 16 H 4.264382 2.514457 2.249319 2.461934 1.106805 17 C 3.955164 3.955185 2.353615 3.117752 2.353617 18 O 4.357440 2.798135 2.385629 3.127648 1.443802 19 O 2.798130 4.357455 1.443801 2.020158 2.385629 20 H 4.815157 4.815170 3.157629 3.666470 3.157628 21 H 4.072436 4.072474 2.944287 3.879950 2.944293 22 H 2.479745 4.330958 3.268201 3.359092 3.841435 23 H 4.330961 2.479746 3.841432 4.210178 3.268209 16 17 18 19 20 16 H 0.000000 17 C 3.117746 0.000000 18 O 2.020160 1.438573 0.000000 19 O 3.127636 1.438573 2.315700 0.000000 20 H 3.666457 1.099433 2.054587 2.054587 0.000000 21 H 3.879951 1.099085 2.082093 2.082093 1.859759 22 H 4.210198 5.439948 5.172195 4.548860 6.379156 23 H 3.359110 5.439958 4.548867 5.172200 6.379163 21 22 23 21 H 0.000000 22 H 5.658716 0.000000 23 H 5.658733 2.616691 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949327 1.1847385 1.0819982 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1694864587 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.113671531709 A.U. after 5 cycles NFock= 4 Conv=0.69D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000004530 0.000000379 0.000000480 2 6 -0.000001526 0.000001419 -0.000000303 3 6 -0.000001600 -0.000001361 -0.000000327 4 6 -0.000004466 -0.000000440 0.000000376 5 1 -0.000000823 -0.000000229 -0.000000245 6 1 0.000000121 -0.000000112 -0.000000242 7 1 -0.000000746 0.000000192 -0.000000208 8 1 0.000000068 0.000000067 -0.000000217 9 6 0.000010358 0.000009741 -0.000001780 10 6 0.000009202 -0.000008485 -0.000001242 11 1 -0.000000176 0.000001301 -0.000000008 12 1 -0.000000182 -0.000001413 0.000000004 13 6 0.000000145 -0.000000501 -0.000003932 14 1 0.000000192 0.000000019 -0.000000061 15 6 0.000000155 0.000000483 -0.000003977 16 1 0.000000203 -0.000000029 -0.000000062 17 6 0.000018028 0.000000061 0.000018913 18 8 -0.000004817 -0.000002945 -0.000012629 19 8 -0.000004750 0.000003000 -0.000012315 20 1 0.000000399 0.000000001 0.000004976 21 1 0.000005088 0.000000014 0.000001208 22 1 -0.000009471 0.000008087 0.000005444 23 1 -0.000010871 -0.000009248 0.000006145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018913 RMS 0.000005366 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 = 0.0000445105 Magnitude of analytic gradient = 0.0000445721 Magnitude of difference = 0.0000003384 Angle between gradients (degrees)= 0.4280 Pt 20 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 72 Maximum DWI gradient std dev = 0.904146427 at pt 887 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 Tue Feb 20 18:15:13 2018. Job cpu time: 0 days 0 hours 3 minutes 33.1 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 6 Scr= 2