Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385226/Gau-24208.inp" -scrdir="/scratch/webmo-13362/385226/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24209. 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: EM64L-G09RevD.01 24-Apr-2013 23-Jun-2019 ****************************************** --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C3H7O3N L-serine zwitterion --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 H 6 B6 5 A5 1 D4 0 H 5 B7 1 A6 2 D5 0 H 5 B8 1 A7 2 D6 0 H 1 B9 2 A8 3 D7 0 N 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 H 11 B12 1 A11 2 D10 0 H 11 B13 1 A12 2 D11 0 Variables: B1 1.52105 B2 1.20299 B3 1.30714 B4 1.54144 B5 1.41128 B6 0.94181 B7 1.11632 B8 1.11669 B9 1.11713 B10 1.51893 B11 1.11606 B12 1.11435 B13 1.1146 A1 120.39298 A2 112.09937 A3 112.09093 A4 108.83402 A5 108.89938 A6 112.33528 A7 112.06023 A8 108.33601 A9 110.21189 A10 110.59732 A11 112.40019 A12 112.44071 D1 -169.14889 D2 139.72197 D3 81.404 D4 -75.30432 D5 -160.43855 D6 -38.32686 D7 -97.87181 D8 19.74573 D9 62.76532 D10 -177.53294 D11 -57.31057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5211 estimate D2E/DX2 ! ! R2 R(1,5) 1.5414 estimate D2E/DX2 ! ! R3 R(1,10) 1.1171 estimate D2E/DX2 ! ! R4 R(1,11) 1.5189 estimate D2E/DX2 ! ! R5 R(2,3) 1.203 estimate D2E/DX2 ! ! R6 R(2,4) 1.3071 estimate D2E/DX2 ! ! R7 R(5,6) 1.4113 estimate D2E/DX2 ! ! R8 R(5,8) 1.1163 estimate D2E/DX2 ! ! R9 R(5,9) 1.1167 estimate D2E/DX2 ! ! R10 R(6,7) 0.9418 estimate D2E/DX2 ! ! R11 R(11,12) 1.1161 estimate D2E/DX2 ! ! R12 R(11,13) 1.1144 estimate D2E/DX2 ! ! R13 R(11,14) 1.1146 estimate D2E/DX2 ! ! A1 A(2,1,5) 112.0909 estimate D2E/DX2 ! ! A2 A(2,1,10) 108.336 estimate D2E/DX2 ! ! A3 A(2,1,11) 110.2119 estimate D2E/DX2 ! ! A4 A(5,1,10) 110.6742 estimate D2E/DX2 ! ! A5 A(5,1,11) 107.7293 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.7128 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.393 estimate D2E/DX2 ! ! A8 A(1,2,4) 112.0994 estimate D2E/DX2 ! ! A9 A(3,2,4) 126.4825 estimate D2E/DX2 ! ! A10 A(1,5,6) 108.834 estimate D2E/DX2 ! ! A11 A(1,5,8) 112.3353 estimate D2E/DX2 ! ! A12 A(1,5,9) 112.0602 estimate D2E/DX2 ! ! A13 A(6,5,8) 106.8842 estimate D2E/DX2 ! ! A14 A(6,5,9) 108.2861 estimate D2E/DX2 ! ! A15 A(8,5,9) 108.2379 estimate D2E/DX2 ! ! A16 A(5,6,7) 108.8994 estimate D2E/DX2 ! ! A17 A(1,11,12) 110.5973 estimate D2E/DX2 ! ! A18 A(1,11,13) 112.4002 estimate D2E/DX2 ! ! A19 A(1,11,14) 112.4407 estimate D2E/DX2 ! ! A20 A(12,11,13) 107.1428 estimate D2E/DX2 ! ! A21 A(12,11,14) 107.4154 estimate D2E/DX2 ! ! A22 A(13,11,14) 106.5391 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 139.722 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -29.4269 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -97.8718 estimate D2E/DX2 ! ! D4 D(10,1,2,4) 92.9793 estimate D2E/DX2 ! ! D5 D(11,1,2,3) 19.7457 estimate D2E/DX2 ! ! D6 D(11,1,2,4) -149.4032 estimate D2E/DX2 ! ! D7 D(2,1,5,6) 81.404 estimate D2E/DX2 ! ! D8 D(2,1,5,8) -160.4385 estimate D2E/DX2 ! ! D9 D(2,1,5,9) -38.3269 estimate D2E/DX2 ! ! D10 D(10,1,5,6) -39.663 estimate D2E/DX2 ! ! D11 D(10,1,5,8) 78.4945 estimate D2E/DX2 ! ! D12 D(10,1,5,9) -159.3938 estimate D2E/DX2 ! ! D13 D(11,1,5,6) -157.1821 estimate D2E/DX2 ! ! D14 D(11,1,5,8) -39.0246 estimate D2E/DX2 ! ! D15 D(11,1,5,9) 83.0871 estimate D2E/DX2 ! ! D16 D(2,1,11,12) 62.7653 estimate D2E/DX2 ! ! D17 D(2,1,11,13) -177.5329 estimate D2E/DX2 ! ! D18 D(2,1,11,14) -57.3106 estimate D2E/DX2 ! ! D19 D(5,1,11,12) -59.8123 estimate D2E/DX2 ! ! D20 D(5,1,11,13) 59.8894 estimate D2E/DX2 ! ! D21 D(5,1,11,14) -179.8882 estimate D2E/DX2 ! ! D22 D(10,1,11,12) -179.2327 estimate D2E/DX2 ! ! D23 D(10,1,11,13) -59.5309 estimate D2E/DX2 ! ! D24 D(10,1,11,14) 60.6914 estimate D2E/DX2 ! ! D25 D(1,5,6,7) -75.3043 estimate D2E/DX2 ! ! D26 D(8,5,6,7) 163.1525 estimate D2E/DX2 ! ! D27 D(9,5,6,7) 46.7448 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 72 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.521054 3 8 0 1.037669 0.000000 2.129680 4 8 0 -1.189450 -0.227999 2.012817 5 6 0 -1.089660 -0.923381 -0.579702 6 8 0 -2.322848 -0.237249 -0.566055 7 1 0 -2.649176 -0.213865 0.317099 8 1 0 -0.886884 -1.204705 -1.640786 9 1 0 -1.204158 -1.861673 0.014861 10 1 0 -0.145231 1.050418 -0.351437 11 7 0 1.341580 -0.481564 -0.524778 12 1 0 1.530009 -1.536133 -0.211768 13 1 0 1.396922 -0.454310 -1.637421 14 1 0 2.191224 0.134642 -0.149645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521054 0.000000 3 O 2.369028 1.202989 0.000000 4 O 2.349086 1.307136 2.241807 0.000000 5 C 1.541443 2.540308 3.566358 2.686013 0.000000 6 O 2.402567 3.131761 4.314666 2.816958 1.411281 7 H 2.676644 2.917770 4.113880 2.237512 1.933845 8 H 2.220373 3.497872 4.401321 3.793984 1.116315 9 H 2.217215 2.680381 3.600565 2.580878 1.116695 10 H 1.117129 2.151904 2.942544 2.883477 2.199985 11 N 1.518925 2.493425 2.714850 3.593021 2.471669 12 H 2.178412 2.775482 2.843322 3.749059 2.715420 13 H 2.199758 3.483354 3.811366 4.479372 2.742606 14 H 2.200451 2.758772 2.558151 4.029479 3.473983 6 7 8 9 10 6 O 0.000000 7 H 0.941805 0.000000 8 H 2.037894 2.814383 0.000000 9 H 2.056133 2.212396 1.809264 0.000000 10 H 2.538929 2.883590 2.701490 3.120220 0.000000 11 N 3.672796 4.087366 2.595084 2.945624 2.141874 12 H 4.081314 4.415165 2.827244 2.762790 3.084831 13 H 3.877064 4.499875 2.403928 3.387673 2.509223 14 H 4.548466 4.875323 3.673159 3.942202 2.517615 11 12 13 14 11 N 0.000000 12 H 1.116063 0.000000 13 H 1.114352 1.794586 0.000000 14 H 1.114598 1.797930 1.786409 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022658 0.521005 -0.370718 2 6 0 -0.843517 -0.732610 -0.109485 3 8 0 -2.037950 -0.662899 0.015624 4 8 0 -0.090971 -1.762566 0.175947 5 6 0 1.301964 0.521293 0.417585 6 8 0 2.247650 -0.259929 -0.280330 7 1 0 2.040785 -1.170576 -0.158158 8 1 0 1.736569 1.544769 0.516459 9 1 0 1.180716 0.092668 1.441590 10 1 0 0.171702 0.591377 -1.468557 11 7 0 -0.805651 1.756038 0.040075 12 1 0 -1.014864 1.741670 1.136259 13 1 0 -0.254404 2.699907 -0.176762 14 1 0 -1.785502 1.832940 -0.485573 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5397846 2.4014038 1.5328992 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.4555717144 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.022658 0.521005 -0.370718 2 C 2 1.9255 1.100 -0.843517 -0.732610 -0.109485 3 O 3 1.7500 1.100 -2.037950 -0.662899 0.015624 4 O 4 1.7500 1.100 -0.090971 -1.762566 0.175947 5 C 5 1.9255 1.100 1.301964 0.521293 0.417585 6 O 6 1.7500 1.100 2.247650 -0.259929 -0.280330 7 H 7 1.4430 1.100 2.040785 -1.170576 -0.158158 8 H 8 1.4430 1.100 1.736569 1.544769 0.516459 9 H 9 1.4430 1.100 1.180716 0.092668 1.441590 10 H 10 1.4430 1.100 0.171702 0.591377 -1.468557 11 N 11 1.8300 1.100 -0.805651 1.756038 0.040075 12 H 12 1.4430 1.100 -1.014864 1.741670 1.136259 13 H 13 1.4430 1.100 -0.254404 2.699907 -0.176762 14 H 14 1.4430 1.100 -1.785502 1.832940 -0.485573 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.85D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30083973. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4170123. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 971 664. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-12 for 1021 1003. Error on total polarization charges = 0.00372 SCF Done: E(RB3LYP) = -398.921648705 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13601 -19.09023 -19.06743 -14.47649 -10.26565 Alpha occ. eigenvalues -- -10.24592 -10.24518 -1.03394 -1.01927 -0.97113 Alpha occ. eigenvalues -- -0.91517 -0.75256 -0.65169 -0.56990 -0.55677 Alpha occ. eigenvalues -- -0.51758 -0.50434 -0.47576 -0.43385 -0.42340 Alpha occ. eigenvalues -- -0.40771 -0.38770 -0.36569 -0.33096 -0.27426 Alpha occ. eigenvalues -- -0.23553 -0.23410 -0.21812 Alpha virt. eigenvalues -- 0.00834 0.05580 0.06839 0.07156 0.10576 Alpha virt. eigenvalues -- 0.12874 0.13873 0.15999 0.19321 0.22762 Alpha virt. eigenvalues -- 0.24348 0.28832 0.34605 0.41396 0.51875 Alpha virt. eigenvalues -- 0.54220 0.58472 0.59155 0.59799 0.63230 Alpha virt. eigenvalues -- 0.67020 0.69425 0.69903 0.74205 0.75266 Alpha virt. eigenvalues -- 0.77129 0.78163 0.79904 0.80085 0.81278 Alpha virt. eigenvalues -- 0.85834 0.86764 0.89217 0.90323 0.91391 Alpha virt. eigenvalues -- 0.95713 1.00623 1.01563 1.07100 1.10250 Alpha virt. eigenvalues -- 1.12555 1.14895 1.16801 1.27878 1.33348 Alpha virt. eigenvalues -- 1.37751 1.40359 1.51026 1.55244 1.57968 Alpha virt. eigenvalues -- 1.65664 1.66037 1.69177 1.75240 1.78186 Alpha virt. eigenvalues -- 1.79933 1.81259 1.83832 1.86858 1.89463 Alpha virt. eigenvalues -- 1.93265 1.93820 1.98977 2.00477 2.02493 Alpha virt. eigenvalues -- 2.08393 2.13068 2.15373 2.18888 2.20911 Alpha virt. eigenvalues -- 2.29033 2.36077 2.39396 2.43396 2.49533 Alpha virt. eigenvalues -- 2.55992 2.60713 2.68212 2.75673 2.83293 Alpha virt. eigenvalues -- 2.90031 2.94916 3.02579 3.16927 3.69135 Alpha virt. eigenvalues -- 3.80513 3.94298 4.16030 4.31804 4.38044 Alpha virt. eigenvalues -- 4.58823 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.664243 0.209163 -0.142752 -0.149542 0.302001 -0.041602 2 C 0.209163 4.276681 0.551733 0.487846 -0.027819 -0.004935 3 O -0.142752 0.551733 8.233686 -0.093623 0.000602 -0.000036 4 O -0.149542 0.487846 -0.093623 8.375755 0.013114 -0.014331 5 C 0.302001 -0.027819 0.000602 0.013114 4.838635 0.264961 6 O -0.041602 -0.004935 -0.000036 -0.014331 0.264961 8.281963 7 H -0.004064 0.004422 0.000281 0.038414 -0.028782 0.229156 8 H -0.052459 0.003389 -0.000088 0.000829 0.369530 -0.036966 9 H -0.046780 -0.004532 0.000009 0.006484 0.365676 -0.031910 10 H 0.348464 -0.018639 0.001337 0.001612 -0.032725 0.005475 11 N 0.077110 -0.023853 0.000113 0.002384 -0.043591 0.002570 12 H -0.026658 0.000564 0.004655 0.000102 -0.001969 -0.000020 13 H -0.019425 0.001845 0.000274 -0.000068 0.000638 0.000049 14 H -0.018296 0.002222 0.015495 0.000251 0.003590 -0.000060 7 8 9 10 11 12 1 C -0.004064 -0.052459 -0.046780 0.348464 0.077110 -0.026658 2 C 0.004422 0.003389 -0.004532 -0.018639 -0.023853 0.000564 3 O 0.000281 -0.000088 0.000009 0.001337 0.000113 0.004655 4 O 0.038414 0.000829 0.006484 0.001612 0.002384 0.000102 5 C -0.028782 0.369530 0.365676 -0.032725 -0.043591 -0.001969 6 O 0.229156 -0.036966 -0.031910 0.005475 0.002570 -0.000020 7 H 0.356011 0.006546 -0.007430 -0.000580 0.000077 -0.000009 8 H 0.006546 0.594378 -0.037567 -0.002301 0.001548 -0.000510 9 H -0.007430 -0.037567 0.592926 0.004893 0.002056 0.002743 10 H -0.000580 -0.002301 0.004893 0.509746 -0.027406 0.003427 11 N 0.000077 0.001548 0.002056 -0.027406 6.902858 0.286489 12 H -0.000009 -0.000510 0.002743 0.003427 0.286489 0.325551 13 H -0.000017 0.003070 -0.000193 -0.002271 0.280782 -0.012439 14 H -0.000006 -0.000169 -0.000162 -0.001640 0.269042 -0.011047 13 14 1 C -0.019425 -0.018296 2 C 0.001845 0.002222 3 O 0.000274 0.015495 4 O -0.000068 0.000251 5 C 0.000638 0.003590 6 O 0.000049 -0.000060 7 H -0.000017 -0.000006 8 H 0.003070 -0.000169 9 H -0.000193 -0.000162 10 H -0.002271 -0.001640 11 N 0.280782 0.269042 12 H -0.012439 -0.011047 13 H 0.330882 -0.011634 14 H -0.011634 0.324441 Mulliken charges: 1 1 C -0.099403 2 C 0.541914 3 O -0.571685 4 O -0.669226 5 C -0.023860 6 O -0.654313 7 H 0.405983 8 H 0.150770 9 H 0.153787 10 H 0.210609 11 N -0.730178 12 H 0.429120 13 H 0.428508 14 H 0.427975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.111206 2 C 0.541914 3 O -0.571685 4 O -0.669226 5 C 0.280697 6 O -0.248330 11 N 0.555425 Electronic spatial extent (au): = 766.4446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3379 Y= 12.5323 Z= 0.3070 Tot= 12.5406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.9333 YY= -32.3772 ZZ= -37.4842 XY= -11.0456 XZ= 2.2481 YZ= 1.8405 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3350 YY= 8.2210 ZZ= 3.1140 XY= -11.0456 XZ= 2.2481 YZ= 1.8405 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1312 YYY= 57.0232 ZZZ= 1.4239 XYY= -3.2018 XXY= 14.1161 XXZ= 3.1642 XZZ= -3.8820 YZZ= 5.3502 YYZ= -2.4895 XYZ= -0.1571 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -567.4272 YYYY= -278.6760 ZZZZ= -64.5209 XXXY= -47.6881 XXXZ= 10.8680 YYYX= -38.9119 YYYZ= 1.9039 ZZZX= -3.4778 ZZZY= 3.4346 XXYY= -111.9143 XXZZ= -90.1847 YYZZ= -62.1679 XXYZ= -0.0913 YYXZ= -0.2560 ZZXY= -7.6952 N-N= 3.244555717144D+02 E-N=-1.584554941464D+03 KE= 3.951167129704D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002315048 0.007496149 -0.019309102 2 6 -0.094955699 -0.040090840 0.007009205 3 8 0.065185365 0.012111599 0.025239246 4 8 0.028349898 0.019391075 -0.015078214 5 6 -0.012043312 -0.005284026 0.001295072 6 8 0.000061636 0.001702712 -0.042599069 7 1 0.000472731 -0.000539646 0.035115198 8 1 -0.000973143 0.005518604 0.011230146 9 1 0.010615377 0.009451439 -0.006476262 10 1 0.002438814 -0.015783687 -0.002965006 11 7 0.051033170 -0.013533256 -0.020199426 12 1 -0.006488064 0.054260543 -0.015066107 13 1 -0.002558729 -0.002019931 0.055113420 14 1 -0.043453093 -0.032680732 -0.013309101 ------------------------------------------------------------------- Cartesian Forces: Max 0.094955699 RMS 0.028464160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068991557 RMS 0.017566515 Search for a local minimum. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00487 0.00682 0.01543 Eigenvalues --- 0.04146 0.04745 0.05116 0.05195 0.05368 Eigenvalues --- 0.05380 0.05468 0.11590 0.13734 0.15946 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17952 Eigenvalues --- 0.21966 0.25000 0.25000 0.28391 0.30265 Eigenvalues --- 0.30470 0.31857 0.31901 0.31940 0.31966 Eigenvalues --- 0.32118 0.32144 0.43801 0.59578 0.65250 Eigenvalues --- 1.03336 RFO step: Lambda=-5.03520126D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.06447229 RMS(Int)= 0.00541596 Iteration 2 RMS(Cart)= 0.00520204 RMS(Int)= 0.00257826 Iteration 3 RMS(Cart)= 0.00002762 RMS(Int)= 0.00257815 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00257815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87438 0.01717 0.00000 0.04373 0.04373 2.91811 R2 2.91290 -0.00463 0.00000 -0.01246 -0.01246 2.90044 R3 2.11107 -0.01423 0.00000 -0.03467 -0.03467 2.07639 R4 2.87035 -0.00546 0.00000 -0.01384 -0.01384 2.85651 R5 2.27332 0.06899 0.00000 0.05725 0.05725 2.33057 R6 2.47013 -0.03485 0.00000 -0.04459 -0.04459 2.42554 R7 2.66694 0.00002 0.00000 0.00004 0.00004 2.66698 R8 2.10953 -0.01224 0.00000 -0.02977 -0.02977 2.07976 R9 2.11025 -0.01248 0.00000 -0.03038 -0.03038 2.07987 R10 1.77975 0.03274 0.00000 0.04557 0.04557 1.82532 R11 2.10905 -0.05659 0.00000 -0.13753 -0.13753 1.97153 R12 2.10582 -0.05521 0.00000 -0.13354 -0.13354 1.97228 R13 2.10628 -0.05567 0.00000 -0.13474 -0.13474 1.97155 A1 1.95636 0.00074 0.00000 0.01008 0.01044 1.96679 A2 1.89082 0.00480 0.00000 0.01970 0.01932 1.91014 A3 1.92356 -0.00940 0.00000 -0.03517 -0.03559 1.88797 A4 1.93163 -0.00505 0.00000 -0.02209 -0.02190 1.90973 A5 1.88023 0.01119 0.00000 0.04530 0.04557 1.92580 A6 1.87994 -0.00263 0.00000 -0.01988 -0.01967 1.86027 A7 2.10125 -0.01434 0.00000 -0.02940 -0.04106 2.06020 A8 1.95650 0.00590 0.00000 0.03127 0.01960 1.97611 A9 2.20754 0.01139 0.00000 0.04799 0.03629 2.24382 A10 1.89951 0.00134 0.00000 0.00678 0.00688 1.90640 A11 1.96062 0.00017 0.00000 -0.00209 -0.00231 1.95831 A12 1.95582 -0.00882 0.00000 -0.04570 -0.04585 1.90997 A13 1.86548 0.00015 0.00000 0.00729 0.00723 1.87271 A14 1.88995 0.00580 0.00000 0.03335 0.03345 1.92340 A15 1.88911 0.00201 0.00000 0.00431 0.00368 1.89279 A16 1.90065 -0.02058 0.00000 -0.08799 -0.08799 1.81267 A17 1.93029 0.00316 0.00000 0.01113 0.01099 1.94128 A18 1.96175 0.00179 0.00000 0.01266 0.01261 1.97437 A19 1.96246 -0.00453 0.00000 -0.02201 -0.02200 1.94046 A20 1.86999 -0.00115 0.00000 0.00021 0.00004 1.87003 A21 1.87475 -0.00207 0.00000 -0.01828 -0.01835 1.85640 A22 1.85946 0.00274 0.00000 0.01594 0.01604 1.87549 D1 2.43861 0.01081 0.00000 0.12859 0.12812 2.56672 D2 -0.51360 -0.00615 0.00000 -0.13819 -0.13805 -0.65164 D3 -1.70819 0.00825 0.00000 0.12092 0.12082 -1.58737 D4 1.62279 -0.00871 0.00000 -0.14586 -0.14535 1.47745 D5 0.34463 0.00257 0.00000 0.08861 0.08826 0.43288 D6 -2.60758 -0.01439 0.00000 -0.17818 -0.17790 -2.78548 D7 1.42077 0.00136 0.00000 -0.01432 -0.01461 1.40616 D8 -2.80018 0.00252 0.00000 -0.00216 -0.00254 -2.80272 D9 -0.66893 -0.00125 0.00000 -0.03185 -0.03194 -0.70087 D10 -0.69225 -0.00174 0.00000 -0.03092 -0.03092 -0.72317 D11 1.36999 -0.00059 0.00000 -0.01876 -0.01885 1.35114 D12 -2.78195 -0.00435 0.00000 -0.04845 -0.04825 -2.83019 D13 -2.74334 -0.00238 0.00000 -0.02147 -0.02129 -2.76463 D14 -0.68111 -0.00123 0.00000 -0.00931 -0.00922 -0.69033 D15 1.45014 -0.00499 0.00000 -0.03900 -0.03862 1.41153 D16 1.09546 -0.00016 0.00000 0.00262 0.00225 1.09771 D17 -3.09853 0.00175 0.00000 0.01901 0.01873 -3.07981 D18 -1.00026 0.00333 0.00000 0.03300 0.03261 -0.96765 D19 -1.04392 -0.00248 0.00000 -0.01721 -0.01712 -1.06104 D20 1.04527 -0.00057 0.00000 -0.00082 -0.00064 1.04463 D21 -3.13964 0.00102 0.00000 0.01318 0.01324 -3.12640 D22 -3.12820 -0.00117 0.00000 -0.00496 -0.00474 -3.13294 D23 -1.03901 0.00073 0.00000 0.01143 0.01174 -1.02727 D24 1.05927 0.00232 0.00000 0.02543 0.02562 1.08489 D25 -1.31431 0.00540 0.00000 0.05222 0.05223 -1.26208 D26 2.84755 0.00435 0.00000 0.04661 0.04675 2.89430 D27 0.81585 -0.00099 0.00000 0.02103 0.02088 0.83673 Item Value Threshold Converged? Maximum Force 0.068992 0.000450 NO RMS Force 0.017567 0.000300 NO Maximum Displacement 0.206365 0.001800 NO RMS Displacement 0.064262 0.001200 NO Predicted change in Energy=-3.036789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015568 -0.042280 -0.020401 2 6 0 -0.001629 -0.070502 1.523474 3 8 0 1.085528 0.038254 2.095530 4 8 0 -1.175923 -0.118796 2.039404 5 6 0 -1.117866 -0.926951 -0.618779 6 8 0 -2.346342 -0.233762 -0.572791 7 1 0 -2.580932 -0.240635 0.364183 8 1 0 -0.923216 -1.178369 -1.672411 9 1 0 -1.188036 -1.863253 -0.044512 10 1 0 -0.149373 0.992080 -0.366111 11 7 0 1.341981 -0.489456 -0.512370 12 1 0 1.541156 -1.473539 -0.228896 13 1 0 1.437369 -0.443054 -1.550653 14 1 0 2.102850 0.094445 -0.101748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544196 0.000000 3 O 2.386643 1.233283 0.000000 4 O 2.365391 1.283542 2.267592 0.000000 5 C 1.534849 2.562954 3.626850 2.778924 0.000000 6 O 2.402979 3.149390 4.355647 2.864727 1.411304 7 H 2.601604 2.832967 4.064267 2.189809 1.891509 8 H 2.200831 3.505762 4.439888 3.868349 1.100564 9 H 2.165919 2.660845 3.655762 2.717716 1.100621 10 H 1.098781 2.172887 2.914522 2.841540 2.164371 11 N 1.511601 2.474968 2.673086 3.603994 2.500714 12 H 2.124938 2.723876 2.809995 3.789859 2.742474 13 H 2.147864 3.414640 3.694604 4.452297 2.762567 14 H 2.124384 2.664092 2.422010 3.921779 3.418126 6 7 8 9 10 6 O 0.000000 7 H 0.965919 0.000000 8 H 2.031436 2.788383 0.000000 9 H 2.067847 2.177172 1.785847 0.000000 10 H 2.524298 2.822303 2.648792 3.055351 0.000000 11 N 3.697669 4.027344 2.636553 2.916709 2.107244 12 H 4.094869 4.343202 2.871235 2.763035 2.992657 13 H 3.913629 4.455819 2.475455 3.343378 2.445507 14 H 4.486080 4.718812 3.639246 3.829593 2.438882 11 12 13 14 11 N 0.000000 12 H 1.043287 0.000000 13 H 1.043688 1.679200 0.000000 14 H 1.043299 1.670401 1.682586 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007550 0.522639 -0.337510 2 6 0 -0.842544 -0.724514 -0.011181 3 8 0 -2.069717 -0.602571 0.001498 4 8 0 -0.143101 -1.791898 0.126493 5 6 0 1.350320 0.534919 0.405845 6 8 0 2.266243 -0.295126 -0.275251 7 1 0 1.950996 -1.189001 -0.089224 8 1 0 1.791857 1.542046 0.450346 9 1 0 1.202496 0.173647 1.434921 10 1 0 0.188950 0.568549 -1.420240 11 7 0 -0.800523 1.749937 0.017029 12 1 0 -1.008025 1.783351 1.038926 13 1 0 -0.318956 2.642740 -0.228491 14 1 0 -1.723007 1.747606 -0.470299 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5684201 2.3636803 1.5108953 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.4693397724 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.007550 0.522639 -0.337510 2 C 2 1.9255 1.100 -0.842544 -0.724514 -0.011181 3 O 3 1.7500 1.100 -2.069717 -0.602571 0.001498 4 O 4 1.7500 1.100 -0.143101 -1.791898 0.126493 5 C 5 1.9255 1.100 1.350320 0.534919 0.405845 6 O 6 1.7500 1.100 2.266243 -0.295126 -0.275251 7 H 7 1.4430 1.100 1.950996 -1.189001 -0.089224 8 H 8 1.4430 1.100 1.791857 1.542046 0.450346 9 H 9 1.4430 1.100 1.202496 0.173647 1.434921 10 H 10 1.4430 1.100 0.188950 0.568549 -1.420240 11 N 11 1.8300 1.100 -0.800523 1.749937 0.017029 12 H 12 1.4430 1.100 -1.008025 1.783351 1.038926 13 H 13 1.4430 1.100 -0.318956 2.642740 -0.228491 14 H 14 1.4430 1.100 -1.723007 1.747606 -0.470299 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.97D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/385226/Gau-24209.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.003863 0.000137 0.007296 Ang= 0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30074034. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4141875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 7.82D-15 for 989 48. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-11 for 1012 988. Error on total polarization charges = 0.00351 SCF Done: E(RB3LYP) = -398.949567536 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003630913 -0.003434028 -0.004592192 2 6 -0.046713441 0.008431568 0.009875934 3 8 0.022875036 -0.001936075 0.004926151 4 8 0.019661557 -0.002212940 -0.011533605 5 6 -0.001512810 -0.001421055 -0.001395065 6 8 -0.003934942 -0.002337403 -0.009046092 7 1 0.001443434 0.004284129 0.011538822 8 1 0.000570679 0.002210362 0.002594679 9 1 0.002924445 -0.000234432 -0.002876087 10 1 0.000927460 -0.003992169 -0.000627506 11 7 0.016732809 -0.004909332 -0.009782745 12 1 -0.002047363 0.013559469 -0.002966997 13 1 -0.002192140 -0.000215369 0.013619019 14 1 -0.012365636 -0.007792725 0.000265683 ------------------------------------------------------------------- Cartesian Forces: Max 0.046713441 RMS 0.010670303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022537247 RMS 0.005810575 Search for a local minimum. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.79D-02 DEPred=-3.04D-02 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 5.0454D-01 1.3866D+00 Trust test= 9.19D-01 RLast= 4.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00487 0.00778 0.01535 Eigenvalues --- 0.03978 0.04670 0.05104 0.05138 0.05399 Eigenvalues --- 0.05641 0.05694 0.11462 0.13769 0.15590 Eigenvalues --- 0.16000 0.16000 0.16229 0.16588 0.17756 Eigenvalues --- 0.21831 0.23907 0.25025 0.28332 0.28888 Eigenvalues --- 0.30319 0.30488 0.31861 0.31939 0.31948 Eigenvalues --- 0.32028 0.32135 0.43865 0.58095 0.63824 Eigenvalues --- 0.98740 RFO step: Lambda=-1.61489635D-02 EMin= 2.29370521D-03 Quartic linear search produced a step of 0.23069. Iteration 1 RMS(Cart)= 0.09171578 RMS(Int)= 0.01904879 Iteration 2 RMS(Cart)= 0.02223418 RMS(Int)= 0.00960259 Iteration 3 RMS(Cart)= 0.00057678 RMS(Int)= 0.00958504 Iteration 4 RMS(Cart)= 0.00002315 RMS(Int)= 0.00958503 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00958503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91811 0.00315 0.01009 0.02766 0.03775 2.95585 R2 2.90044 -0.00138 -0.00287 -0.01012 -0.01300 2.88745 R3 2.07639 -0.00367 -0.00800 -0.02611 -0.03411 2.04229 R4 2.85651 -0.00045 -0.00319 -0.00653 -0.00973 2.84679 R5 2.33057 0.02228 0.01321 0.05035 0.06355 2.39412 R6 2.42554 -0.02254 -0.01029 -0.06058 -0.07087 2.35468 R7 2.66698 0.00320 0.00001 0.00906 0.00907 2.67605 R8 2.07976 -0.00289 -0.00687 -0.02137 -0.02823 2.05153 R9 2.07987 -0.00148 -0.00701 -0.01622 -0.02323 2.05664 R10 1.82532 0.01081 0.01051 0.04019 0.05070 1.87602 R11 1.97153 -0.01399 -0.03173 -0.10119 -0.13291 1.83861 R12 1.97228 -0.01376 -0.03081 -0.09873 -0.12953 1.84275 R13 1.97155 -0.01327 -0.03108 -0.09731 -0.12839 1.84316 A1 1.96679 -0.00248 0.00241 -0.01310 -0.01057 1.95622 A2 1.91014 0.00083 0.00446 -0.00706 -0.00316 1.90698 A3 1.88797 -0.00148 -0.00821 -0.01567 -0.02423 1.86374 A4 1.90973 -0.00083 -0.00505 -0.01171 -0.01680 1.89293 A5 1.92580 0.00547 0.01051 0.05720 0.06790 1.99370 A6 1.86027 -0.00148 -0.00454 -0.00973 -0.01433 1.84594 A7 2.06020 -0.00709 -0.00947 -0.03555 -0.08589 1.97431 A8 1.97611 0.00050 0.00452 0.02081 -0.01561 1.96050 A9 2.24382 0.00694 0.00837 0.05742 0.01994 2.26377 A10 1.90640 -0.00399 0.00159 -0.01901 -0.01748 1.88891 A11 1.95831 0.00112 -0.00053 0.00865 0.00813 1.96644 A12 1.90997 -0.00146 -0.01058 -0.03271 -0.04337 1.86660 A13 1.87271 0.00257 0.00167 0.02738 0.02892 1.90164 A14 1.92340 0.00235 0.00772 0.01860 0.02564 1.94904 A15 1.89279 -0.00043 0.00085 -0.00104 -0.00082 1.89197 A16 1.81267 -0.00257 -0.02030 -0.04261 -0.06291 1.74976 A17 1.94128 0.00099 0.00254 0.00815 0.01013 1.95141 A18 1.97437 0.00040 0.00291 0.01296 0.01583 1.99019 A19 1.94046 -0.00612 -0.00507 -0.05513 -0.06036 1.88010 A20 1.87003 0.00048 0.00001 0.01197 0.01158 1.88162 A21 1.85640 0.00066 -0.00423 -0.01303 -0.01798 1.83842 A22 1.87549 0.00390 0.00370 0.03657 0.04061 1.91611 D1 2.56672 -0.00065 0.02956 -0.24379 -0.20797 2.35875 D2 -0.65164 0.00423 -0.03185 0.29356 0.25524 -0.39640 D3 -1.58737 -0.00279 0.02787 -0.27265 -0.23840 -1.82577 D4 1.47745 0.00209 -0.03353 0.26470 0.22481 1.70226 D5 0.43288 -0.00491 0.02036 -0.29661 -0.26978 0.16310 D6 -2.78548 -0.00003 -0.04104 0.24074 0.19343 -2.59206 D7 1.40616 -0.00242 -0.00337 -0.09150 -0.09478 1.31138 D8 -2.80272 -0.00114 -0.00059 -0.06448 -0.06523 -2.86795 D9 -0.70087 -0.00194 -0.00737 -0.08243 -0.09002 -0.79089 D10 -0.72317 -0.00122 -0.00713 -0.06526 -0.07227 -0.79544 D11 1.35114 0.00006 -0.00435 -0.03824 -0.04272 1.30841 D12 -2.83019 -0.00074 -0.01113 -0.05620 -0.06751 -2.89770 D13 -2.76463 -0.00213 -0.00491 -0.07988 -0.08444 -2.84908 D14 -0.69033 -0.00084 -0.00213 -0.05286 -0.05489 -0.74522 D15 1.41153 -0.00165 -0.00891 -0.07082 -0.07968 1.33185 D16 1.09771 -0.00072 0.00052 0.02067 0.02106 1.11877 D17 -3.07981 0.00091 0.00432 0.05123 0.05552 -3.02429 D18 -0.96765 0.00179 0.00752 0.06757 0.07458 -0.89306 D19 -1.06104 -0.00016 -0.00395 0.01068 0.00693 -1.05412 D20 1.04463 0.00147 -0.00015 0.04124 0.04138 1.08601 D21 -3.12640 0.00235 0.00305 0.05758 0.06045 -3.06595 D22 -3.13294 -0.00128 -0.00109 -0.00065 -0.00153 -3.13447 D23 -1.02727 0.00035 0.00271 0.02991 0.03292 -0.99435 D24 1.08489 0.00123 0.00591 0.04625 0.05199 1.13688 D25 -1.26208 0.00462 0.01205 0.14209 0.15432 -1.10775 D26 2.89430 0.00404 0.01078 0.12618 0.13737 3.03166 D27 0.83673 0.00177 0.00482 0.10133 0.10555 0.94228 Item Value Threshold Converged? Maximum Force 0.022537 0.000450 NO RMS Force 0.005811 0.000300 NO Maximum Displacement 0.275016 0.001800 NO RMS Displacement 0.105141 0.001200 NO Predicted change in Energy=-1.306821D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032472 -0.044462 -0.083922 2 6 0 -0.049650 0.026217 1.478556 3 8 0 1.100642 -0.097814 1.994804 4 8 0 -1.168737 -0.248661 1.952589 5 6 0 -1.147972 -0.933863 -0.631022 6 8 0 -2.370676 -0.227686 -0.523041 7 1 0 -2.435400 -0.136208 0.463363 8 1 0 -0.991180 -1.210863 -1.668936 9 1 0 -1.153581 -1.841376 -0.030315 10 1 0 -0.159059 0.950180 -0.487214 11 7 0 1.354356 -0.475161 -0.484685 12 1 0 1.559929 -1.371935 -0.168184 13 1 0 1.514240 -0.454361 -1.446406 14 1 0 1.989557 0.110173 -0.031667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564171 0.000000 3 O 2.368100 1.266913 0.000000 4 O 2.340978 1.246042 2.274779 0.000000 5 C 1.527971 2.564837 3.556713 2.673010 0.000000 6 O 2.386126 3.075390 4.290276 2.752062 1.416104 7 H 2.466172 2.597846 3.853619 1.958284 1.868530 8 H 2.189036 3.510491 4.363208 3.751373 1.085623 9 H 2.118646 2.642586 3.496089 2.543400 1.088328 10 H 1.080732 2.174840 2.974147 2.899881 2.132663 11 N 1.506454 2.465143 2.520839 3.515339 2.548228 12 H 2.074856 2.693943 2.552028 3.633875 2.781880 13 H 2.101594 3.351434 3.484267 4.335187 2.825270 14 H 2.028607 2.538935 2.222614 3.747113 3.360555 6 7 8 9 10 6 O 0.000000 7 H 0.992749 0.000000 8 H 2.045170 2.790583 0.000000 9 H 2.080407 2.189607 1.763235 0.000000 10 H 2.505974 2.695471 2.599808 2.998436 0.000000 11 N 3.733440 3.921216 2.728597 2.891840 2.078949 12 H 4.109123 4.229483 2.964179 2.757267 2.906702 13 H 3.999570 4.398647 2.626584 3.323611 2.385941 14 H 4.400822 4.459373 3.648367 3.699711 2.351529 11 12 13 14 11 N 0.000000 12 H 0.972952 0.000000 13 H 0.975143 1.574129 0.000000 14 H 0.975358 1.549149 1.595654 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021049 0.556050 -0.350304 2 6 0 -0.723034 -0.829535 -0.165916 3 8 0 -1.967323 -0.731775 0.051469 4 8 0 0.076162 -1.723906 0.171734 5 6 0 1.291249 0.643187 0.427498 6 8 0 2.266840 -0.115962 -0.263347 7 1 0 1.867510 -1.022182 -0.193688 8 1 0 1.647939 1.663059 0.533374 9 1 0 1.098698 0.241722 1.420578 10 1 0 0.191522 0.711339 -1.398484 11 7 0 -1.031891 1.608901 0.022668 12 1 0 -1.283157 1.552446 0.960918 13 1 0 -0.737547 2.521842 -0.152842 14 1 0 -1.850164 1.424397 -0.475037 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7412484 2.4063034 1.5652273 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.8329483382 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.021049 0.556050 -0.350304 2 C 2 1.9255 1.100 -0.723034 -0.829535 -0.165916 3 O 3 1.7500 1.100 -1.967323 -0.731775 0.051469 4 O 4 1.7500 1.100 0.076162 -1.723906 0.171734 5 C 5 1.9255 1.100 1.291249 0.643187 0.427498 6 O 6 1.7500 1.100 2.266840 -0.115962 -0.263347 7 H 7 1.4430 1.100 1.867510 -1.022182 -0.193688 8 H 8 1.4430 1.100 1.647939 1.663059 0.533374 9 H 9 1.4430 1.100 1.098698 0.241722 1.420578 10 H 10 1.4430 1.100 0.191522 0.711339 -1.398484 11 N 11 1.8300 1.100 -1.031891 1.608901 0.022668 12 H 12 1.4430 1.100 -1.283157 1.552446 0.960918 13 H 13 1.4430 1.100 -0.737547 2.521842 -0.152842 14 H 14 1.4430 1.100 -1.850164 1.424397 -0.475037 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.64D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/385226/Gau-24209.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998693 -0.002713 0.002187 -0.050993 Ang= -5.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30032367. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4022892. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 718. Iteration 1 A*A^-1 deviation from orthogonality is 5.68D-15 for 1013 94. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 275. Iteration 1 A^-1*A deviation from orthogonality is 6.71D-10 for 871 849. Iteration 2 A*A^-1 deviation from unit magnitude is 7.77D-15 for 46. Iteration 2 A*A^-1 deviation from orthogonality is 4.42D-15 for 954 19. Iteration 2 A^-1*A deviation from unit magnitude is 1.44D-15 for 368. Iteration 2 A^-1*A deviation from orthogonality is 5.32D-16 for 939 15. Error on total polarization charges = 0.00336 SCF Done: E(RB3LYP) = -398.936561494 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0081 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001879058 0.018091579 -0.000812890 2 6 0.026318843 -0.059221473 -0.015250554 3 8 -0.011403398 0.022233402 0.005305134 4 8 -0.017687486 0.020286024 0.018935321 5 6 0.003419452 0.001297756 0.003417875 6 8 0.000403799 -0.003682700 0.011888686 7 1 -0.000636600 0.002381093 -0.007522529 8 1 0.000386760 0.001498824 -0.007023408 9 1 -0.003072999 -0.008312276 0.000436054 10 1 -0.000300493 0.007545897 -0.008228163 11 7 -0.044033866 0.012351369 0.004307765 12 1 0.008154755 -0.046762502 0.017899064 13 1 0.005748367 0.003228820 -0.048146351 14 1 0.030823808 0.029064186 0.024793996 ------------------------------------------------------------------- Cartesian Forces: Max 0.059221473 RMS 0.019791867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050637438 RMS 0.013335802 Search for a local minimum. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.30D-02 DEPred=-1.31D-02 R=-9.95D-01 Trust test=-9.95D-01 RLast= 7.36D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68767. Iteration 1 RMS(Cart)= 0.07306842 RMS(Int)= 0.00605291 Iteration 2 RMS(Cart)= 0.00596480 RMS(Int)= 0.00191279 Iteration 3 RMS(Cart)= 0.00003712 RMS(Int)= 0.00191254 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00191254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95585 0.00826 -0.02596 0.00000 -0.02596 2.92990 R2 2.88745 0.00321 0.00894 0.00000 0.00894 2.89638 R3 2.04229 0.01005 0.02345 0.00000 0.02345 2.06574 R4 2.84679 0.00153 0.00669 0.00000 0.00669 2.85347 R5 2.39412 -0.01038 -0.04370 0.00000 -0.04370 2.35042 R6 2.35468 0.01863 0.04873 0.00000 0.04873 2.40341 R7 2.67605 -0.00014 -0.00624 0.00000 -0.00624 2.66981 R8 2.05153 0.00640 0.01942 0.00000 0.01942 2.07095 R9 2.05664 0.00719 0.01597 0.00000 0.01597 2.07262 R10 1.87602 -0.00724 -0.03487 0.00000 -0.03487 1.84116 R11 1.83861 0.05064 0.09140 0.00000 0.09140 1.93001 R12 1.84275 0.04848 0.08908 0.00000 0.08908 1.93183 R13 1.84316 0.04905 0.08829 0.00000 0.08829 1.93145 A1 1.95622 -0.00095 0.00727 0.00000 0.00726 1.96348 A2 1.90698 0.00051 0.00217 0.00000 0.00227 1.90925 A3 1.86374 0.00273 0.01666 0.00000 0.01672 1.88046 A4 1.89293 0.00116 0.01155 0.00000 0.01157 1.90450 A5 1.99370 -0.00309 -0.04669 0.00000 -0.04672 1.94698 A6 1.84594 -0.00023 0.00986 0.00000 0.00988 1.85582 A7 1.97431 0.01403 0.05907 0.00000 0.06774 2.04205 A8 1.96050 0.01956 0.01073 0.00000 0.01941 1.97991 A9 2.26377 -0.01498 -0.01371 0.00000 -0.00501 2.25876 A10 1.88891 -0.00157 0.01202 0.00000 0.01205 1.90096 A11 1.96644 -0.00132 -0.00559 0.00000 -0.00560 1.96084 A12 1.86660 0.00541 0.02983 0.00000 0.02984 1.89644 A13 1.90164 0.00106 -0.01989 0.00000 -0.01987 1.88177 A14 1.94904 -0.00264 -0.01763 0.00000 -0.01748 1.93156 A15 1.89197 -0.00098 0.00056 0.00000 0.00066 1.89263 A16 1.74976 0.00466 0.04326 0.00000 0.04326 1.79302 A17 1.95141 -0.00287 -0.00697 0.00000 -0.00685 1.94456 A18 1.99019 -0.00230 -0.01088 0.00000 -0.01088 1.97932 A19 1.88010 -0.00104 0.04151 0.00000 0.04155 1.92165 A20 1.88162 0.00318 -0.00796 0.00000 -0.00789 1.87373 A21 1.83842 0.00132 0.01236 0.00000 0.01251 1.85093 A22 1.91611 0.00205 -0.02793 0.00000 -0.02800 1.88811 D1 2.35875 0.01578 0.14302 0.00000 0.14282 2.50157 D2 -0.39640 -0.02021 -0.17552 0.00000 -0.17530 -0.57170 D3 -1.82577 0.01696 0.16394 0.00000 0.16374 -1.66203 D4 1.70226 -0.01902 -0.15459 0.00000 -0.15438 1.54788 D5 0.16310 0.01836 0.18552 0.00000 0.18529 0.34839 D6 -2.59206 -0.01763 -0.13301 0.00000 -0.13283 -2.72488 D7 1.31138 -0.00163 0.06518 0.00000 0.06514 1.37652 D8 -2.86795 -0.00220 0.04486 0.00000 0.04487 -2.82308 D9 -0.79089 -0.00068 0.06190 0.00000 0.06195 -0.72894 D10 -0.79544 -0.00245 0.04970 0.00000 0.04967 -0.74577 D11 1.30841 -0.00302 0.02938 0.00000 0.02940 1.33782 D12 -2.89770 -0.00150 0.04642 0.00000 0.04647 -2.85123 D13 -2.84908 -0.00106 0.05807 0.00000 0.05800 -2.79107 D14 -0.74522 -0.00163 0.03775 0.00000 0.03773 -0.70749 D15 1.33185 -0.00011 0.05479 0.00000 0.05480 1.38665 D16 1.11877 -0.00072 -0.01448 0.00000 -0.01448 1.10430 D17 -3.02429 -0.00048 -0.03818 0.00000 -0.03818 -3.06248 D18 -0.89306 -0.00013 -0.05129 0.00000 -0.05120 -0.94427 D19 -1.05412 0.00053 -0.00476 0.00000 -0.00480 -1.05892 D20 1.08601 0.00076 -0.02846 0.00000 -0.02851 1.05750 D21 -3.06595 0.00111 -0.04157 0.00000 -0.04153 -3.10748 D22 -3.13447 0.00102 0.00105 0.00000 0.00102 -3.13345 D23 -0.99435 0.00126 -0.02264 0.00000 -0.02269 -1.01704 D24 1.13688 0.00161 -0.03575 0.00000 -0.03571 1.10117 D25 -1.10775 -0.00073 -0.10612 0.00000 -0.10616 -1.21392 D26 3.03166 0.00120 -0.09446 0.00000 -0.09455 2.93712 D27 0.94228 0.00338 -0.07259 0.00000 -0.07246 0.86981 Item Value Threshold Converged? Maximum Force 0.050637 0.000450 NO RMS Force 0.013336 0.000300 NO Maximum Displacement 0.193423 0.001800 NO RMS Displacement 0.073202 0.001200 NO Predicted change in Energy=-4.509424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020854 -0.042504 -0.041853 2 6 0 -0.016671 -0.040776 1.508575 3 8 0 1.092363 -0.000781 2.070222 4 8 0 -1.175886 -0.161169 2.017768 5 6 0 -1.127456 -0.928641 -0.624403 6 8 0 -2.354576 -0.231590 -0.558762 7 1 0 -2.537755 -0.208927 0.397894 8 1 0 -0.944763 -1.187892 -1.673404 9 1 0 -1.177491 -1.856305 -0.041422 10 1 0 -0.152195 0.979944 -0.405601 11 7 0 1.346260 -0.485666 -0.505197 12 1 0 1.547596 -1.442751 -0.211009 13 1 0 1.463195 -0.447580 -1.520052 14 1 0 2.068228 0.098820 -0.078836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550435 0.000000 3 O 2.387856 1.243786 0.000000 4 O 2.364365 1.271830 2.274518 0.000000 5 C 1.532700 2.563541 3.612413 2.751804 0.000000 6 O 2.397751 3.126674 4.341223 2.834215 1.412803 7 H 2.560443 2.760027 4.002220 2.116828 1.884681 8 H 2.197153 3.507452 4.424235 3.838272 1.095897 9 H 2.151205 2.654456 3.613066 2.667162 1.096782 10 H 1.093144 2.173546 2.939463 2.867542 2.154461 11 N 1.509994 2.472000 2.632937 3.582160 2.515891 12 H 2.109346 2.714670 2.736883 3.745298 2.755196 13 H 2.133438 3.395301 3.636923 4.423002 2.782998 14 H 2.094183 2.624150 2.362347 3.871385 3.400840 6 7 8 9 10 6 O 0.000000 7 H 0.974299 0.000000 8 H 2.035808 2.790389 0.000000 9 H 2.071924 2.181094 1.778848 0.000000 10 H 2.518284 2.783866 2.633439 3.037789 0.000000 11 N 3.709934 3.997216 2.665824 2.909133 2.098405 12 H 4.100584 4.310821 2.900932 2.761500 2.965907 13 H 3.942854 4.443317 2.523854 3.338274 2.426790 14 H 4.461020 4.640804 3.643678 3.789275 2.411106 11 12 13 14 11 N 0.000000 12 H 1.021320 0.000000 13 H 1.022279 1.646537 0.000000 14 H 1.022079 1.632474 1.655814 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001085 0.535041 -0.342178 2 6 0 -0.807284 -0.757375 -0.059250 3 8 0 -2.043804 -0.645228 0.014545 4 8 0 -0.075519 -1.777931 0.142091 5 6 0 1.334985 0.569426 0.411942 6 8 0 2.268961 -0.240238 -0.272269 7 1 0 1.925504 -1.139289 -0.120600 8 1 0 1.751552 1.581047 0.475877 9 1 0 1.172009 0.196349 1.430364 10 1 0 0.194229 0.614763 -1.415166 11 7 0 -0.871839 1.712487 0.020732 12 1 0 -1.095107 1.718016 1.017333 13 1 0 -0.448340 2.615883 -0.201933 14 1 0 -1.766792 1.650445 -0.469020 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6079879 2.3745658 1.5236307 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 325.5286022461 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.001085 0.535041 -0.342178 2 C 2 1.9255 1.100 -0.807284 -0.757375 -0.059250 3 O 3 1.7500 1.100 -2.043804 -0.645228 0.014545 4 O 4 1.7500 1.100 -0.075519 -1.777931 0.142091 5 C 5 1.9255 1.100 1.334985 0.569426 0.411942 6 O 6 1.7500 1.100 2.268961 -0.240238 -0.272269 7 H 7 1.4430 1.100 1.925504 -1.139289 -0.120600 8 H 8 1.4430 1.100 1.751552 1.581047 0.475877 9 H 9 1.4430 1.100 1.172009 0.196349 1.430364 10 H 10 1.4430 1.100 0.194229 0.614763 -1.415166 11 N 11 1.8300 1.100 -0.871839 1.712487 0.020732 12 H 12 1.4430 1.100 -1.095107 1.718016 1.017333 13 H 13 1.4430 1.100 -0.448340 2.615883 -0.201933 14 H 14 1.4430 1.100 -1.766792 1.650445 -0.469020 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.94D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385226/Gau-24209.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.001005 0.000704 -0.015400 Ang= -1.77 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999363 0.001690 -0.001487 0.035604 Ang= 4.09 deg. Keep R1 ints in memory in canonical form, NReq=30064121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4113723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 69. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1019 100. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 69. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-09 for 1170 1167. Iteration 2 A*A^-1 deviation from unit magnitude is 6.88D-15 for 559. Iteration 2 A*A^-1 deviation from orthogonality is 8.82D-15 for 960 16. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 810. Iteration 2 A^-1*A deviation from orthogonality is 6.34D-16 for 1028 193. Error on total polarization charges = 0.00358 SCF Done: E(RB3LYP) = -398.952438166 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0089 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003094036 0.002833915 -0.002201282 2 6 -0.024192945 -0.012600401 0.005245468 3 8 0.009377288 0.004262924 0.001867541 4 8 0.010903917 0.006327693 -0.004417780 5 6 0.000345176 -0.000615958 0.000053750 6 8 -0.003505811 -0.003398958 -0.001659215 7 1 0.001857866 0.004309641 0.005000167 8 1 0.000493669 0.002065911 -0.000323081 9 1 0.000949205 -0.002673645 -0.001996678 10 1 0.000496412 -0.000343821 -0.002662591 11 7 0.000736827 -0.000042275 -0.004047705 12 1 0.000304028 -0.002752476 0.002036350 13 1 -0.000968695 0.001018405 -0.002892060 14 1 0.000109027 0.001609046 0.005997116 ------------------------------------------------------------------- Cartesian Forces: Max 0.024192945 RMS 0.005472789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012308039 RMS 0.002965718 Search for a local minimum. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00230 0.00488 0.01416 0.03880 Eigenvalues --- 0.04338 0.05052 0.05111 0.05431 0.05713 Eigenvalues --- 0.05794 0.06842 0.11395 0.13766 0.14731 Eigenvalues --- 0.16000 0.16033 0.16303 0.16531 0.17768 Eigenvalues --- 0.21511 0.24257 0.25562 0.28387 0.30442 Eigenvalues --- 0.30617 0.31856 0.31903 0.31978 0.32024 Eigenvalues --- 0.32127 0.39849 0.43687 0.56301 0.61751 Eigenvalues --- 0.99749 RFO step: Lambda=-7.13502164D-03 EMin= 2.24012248D-03 Quartic linear search produced a step of 0.00248. Iteration 1 RMS(Cart)= 0.11009769 RMS(Int)= 0.00689007 Iteration 2 RMS(Cart)= 0.00733263 RMS(Int)= 0.00044274 Iteration 3 RMS(Cart)= 0.00002228 RMS(Int)= 0.00044195 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92990 0.00268 0.00003 0.00781 0.00784 2.93774 R2 2.89638 -0.00032 -0.00001 -0.00275 -0.00276 2.89363 R3 2.06574 0.00051 -0.00003 -0.00184 -0.00187 2.06387 R4 2.85347 -0.00013 -0.00001 0.00054 0.00053 2.85401 R5 2.35042 0.00934 0.00005 0.01757 0.01762 2.36803 R6 2.40341 -0.01231 -0.00005 -0.03776 -0.03781 2.36560 R7 2.66981 0.00203 0.00001 0.00947 0.00947 2.67928 R8 2.07095 -0.00010 -0.00002 -0.00245 -0.00247 2.06848 R9 2.07262 0.00116 -0.00002 0.00435 0.00433 2.07694 R10 1.84116 0.00466 0.00004 0.01470 0.01473 1.85589 R11 1.93001 0.00322 -0.00010 -0.00361 -0.00371 1.92630 R12 1.93183 0.00280 -0.00010 -0.00473 -0.00483 1.92699 R13 1.93145 0.00350 -0.00010 -0.00146 -0.00156 1.92989 A1 1.96348 -0.00230 -0.00001 -0.02394 -0.02411 1.93938 A2 1.90925 0.00091 0.00000 -0.01178 -0.01193 1.89733 A3 1.88046 -0.00066 -0.00002 0.00025 0.00049 1.88095 A4 1.90450 -0.00026 -0.00001 0.00072 0.00027 1.90477 A5 1.94698 0.00344 0.00005 0.03674 0.03678 1.98376 A6 1.85582 -0.00106 -0.00001 -0.00144 -0.00164 1.85418 A7 2.04205 -0.00443 -0.00005 -0.02723 -0.02908 2.01297 A8 1.97991 0.00312 0.00001 0.01143 0.00963 1.98954 A9 2.25876 0.00177 0.00004 0.02310 0.02132 2.28008 A10 1.90096 -0.00384 -0.00001 -0.02915 -0.02925 1.87171 A11 1.96084 0.00075 0.00001 0.01111 0.01128 1.97212 A12 1.89644 0.00065 -0.00003 -0.00444 -0.00467 1.89176 A13 1.88177 0.00230 0.00002 0.02971 0.02984 1.91161 A14 1.93156 0.00086 0.00002 -0.00259 -0.00291 1.92864 A15 1.89263 -0.00068 0.00000 -0.00441 -0.00442 1.88822 A16 1.79302 -0.00054 -0.00005 0.00312 0.00307 1.79609 A17 1.94456 -0.00029 0.00001 -0.00276 -0.00318 1.94138 A18 1.97932 -0.00039 0.00001 0.00680 0.00684 1.98615 A19 1.92165 -0.00464 -0.00005 -0.05349 -0.05389 1.86776 A20 1.87373 0.00133 0.00001 0.02068 0.02062 1.89435 A21 1.85093 0.00090 -0.00001 -0.00778 -0.00868 1.84225 A22 1.88811 0.00341 0.00003 0.03837 0.03853 1.92664 D1 2.50157 0.00391 -0.00016 0.03627 0.03598 2.53755 D2 -0.57170 -0.00256 0.00020 -0.06552 -0.06541 -0.63711 D3 -1.66203 0.00267 -0.00019 0.01298 0.01288 -1.64916 D4 1.54788 -0.00379 0.00017 -0.08881 -0.08851 1.45937 D5 0.34839 0.00154 -0.00021 0.00530 0.00508 0.35347 D6 -2.72488 -0.00493 0.00015 -0.09649 -0.09631 -2.82119 D7 1.37652 -0.00219 -0.00007 -0.18930 -0.18917 1.18735 D8 -2.82308 -0.00140 -0.00005 -0.16463 -0.16458 -2.98766 D9 -0.72894 -0.00134 -0.00007 -0.16614 -0.16619 -0.89513 D10 -0.74577 -0.00163 -0.00006 -0.15901 -0.15894 -0.90470 D11 1.33782 -0.00085 -0.00003 -0.13434 -0.13435 1.20346 D12 -2.85123 -0.00078 -0.00005 -0.13585 -0.13596 -2.98719 D13 -2.79107 -0.00220 -0.00007 -0.17945 -0.17956 -2.97064 D14 -0.70749 -0.00142 -0.00004 -0.15479 -0.15498 -0.86247 D15 1.38665 -0.00136 -0.00006 -0.15630 -0.15659 1.23006 D16 1.10430 -0.00088 0.00002 0.04996 0.05028 1.15458 D17 -3.06248 0.00036 0.00004 0.07985 0.08002 -2.98246 D18 -0.94427 0.00111 0.00006 0.09506 0.09491 -0.84936 D19 -1.05892 0.00023 0.00001 0.05595 0.05614 -1.00277 D20 1.05750 0.00148 0.00003 0.08584 0.08588 1.14338 D21 -3.10748 0.00222 0.00005 0.10105 0.10077 -3.00671 D22 -3.13345 -0.00070 0.00000 0.03568 0.03588 -3.09758 D23 -1.01704 0.00055 0.00003 0.06557 0.06562 -0.95142 D24 1.10117 0.00129 0.00004 0.08077 0.08051 1.18167 D25 -1.21392 0.00337 0.00012 0.18477 0.18472 -1.02920 D26 2.93712 0.00335 0.00011 0.17060 0.17083 3.10795 D27 0.86981 0.00229 0.00008 0.15950 0.15962 1.02944 Item Value Threshold Converged? Maximum Force 0.012308 0.000450 NO RMS Force 0.002966 0.000300 NO Maximum Displacement 0.346559 0.001800 NO RMS Displacement 0.109184 0.001200 NO Predicted change in Energy=-5.038899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023016 -0.064216 -0.090306 2 6 0 -0.077060 -0.032854 1.463021 3 8 0 1.034935 0.032421 2.037033 4 8 0 -1.237608 -0.039782 1.932206 5 6 0 -1.139024 -0.942066 -0.663548 6 8 0 -2.367749 -0.286337 -0.398115 7 1 0 -2.370543 -0.213658 0.581285 8 1 0 -1.039649 -1.111020 -1.740445 9 1 0 -1.106515 -1.917831 -0.158786 10 1 0 -0.140516 0.954692 -0.465569 11 7 0 1.363559 -0.505805 -0.494462 12 1 0 1.539815 -1.470274 -0.215498 13 1 0 1.548416 -0.418320 -1.493464 14 1 0 2.024952 0.059232 0.040568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554583 0.000000 3 O 2.377850 1.253110 0.000000 4 O 2.359319 1.251820 2.276105 0.000000 5 C 1.531242 2.544942 3.601231 2.749868 0.000000 6 O 2.375260 2.962319 4.196405 2.601615 1.417817 7 H 2.446273 2.463780 3.711743 1.771655 1.896530 8 H 2.202794 3.514430 4.458778 3.830810 1.094590 9 H 2.148150 2.691314 3.634682 2.813627 1.099072 10 H 1.092154 2.167656 2.914668 2.818140 2.152650 11 N 1.510277 2.476046 2.608860 3.587752 2.545945 12 H 2.105971 2.738227 2.754432 3.791176 2.766935 13 H 2.136269 3.395816 3.596004 4.431754 2.861015 14 H 2.055855 2.539746 2.228616 3.772585 3.392509 6 7 8 9 10 6 O 0.000000 7 H 0.982096 0.000000 8 H 2.060535 2.822582 0.000000 9 H 2.075997 2.247148 1.776812 0.000000 10 H 2.550543 2.726530 2.588613 3.046089 0.000000 11 N 3.738999 3.896935 2.773837 2.864919 2.096695 12 H 4.087067 4.183879 3.017973 2.684509 2.960828 13 H 4.068607 4.438999 2.690523 3.328447 2.407119 14 H 4.428057 4.437028 3.732730 3.708720 2.397347 11 12 13 14 11 N 0.000000 12 H 1.019355 0.000000 13 H 1.019722 1.655257 0.000000 14 H 1.021256 1.624905 1.675827 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061429 0.568577 -0.344632 2 6 0 -0.667057 -0.825356 -0.017682 3 8 0 -1.917192 -0.861872 0.060504 4 8 0 0.183404 -1.737904 0.087324 5 6 0 1.279033 0.768605 0.368005 6 8 0 2.205379 -0.129803 -0.219318 7 1 0 1.789650 -1.005975 -0.064384 8 1 0 1.658857 1.791831 0.285106 9 1 0 1.142689 0.538621 1.434061 10 1 0 0.092649 0.639266 -1.423550 11 7 0 -1.094891 1.613354 0.003696 12 1 0 -1.267415 1.641532 1.007950 13 1 0 -0.852250 2.552777 -0.310058 14 1 0 -1.975952 1.314146 -0.417219 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5943151 2.4966393 1.5594759 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.1773244797 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.061429 0.568577 -0.344632 2 C 2 1.9255 1.100 -0.667057 -0.825356 -0.017682 3 O 3 1.7500 1.100 -1.917192 -0.861872 0.060504 4 O 4 1.7500 1.100 0.183404 -1.737904 0.087324 5 C 5 1.9255 1.100 1.279033 0.768605 0.368005 6 O 6 1.7500 1.100 2.205379 -0.129803 -0.219318 7 H 7 1.4430 1.100 1.789650 -1.005975 -0.064384 8 H 8 1.4430 1.100 1.658857 1.791831 0.285106 9 H 9 1.4430 1.100 1.142689 0.538621 1.434061 10 H 10 1.4430 1.100 0.092649 0.639266 -1.423550 11 N 11 1.8300 1.100 -1.094891 1.613354 0.003696 12 H 12 1.4430 1.100 -1.267415 1.641532 1.007950 13 H 13 1.4430 1.100 -0.852250 2.552777 -0.310058 14 H 14 1.4430 1.100 -1.975952 1.314146 -0.417219 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.84D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/385226/Gau-24209.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998456 0.009455 -0.004004 -0.054584 Ang= 6.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30067053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4120752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 967 253. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-12 for 984 977. Error on total polarization charges = 0.00360 SCF Done: E(RB3LYP) = -398.955917059 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0087 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420345 -0.000372782 -0.003161376 2 6 0.010351050 0.004429504 -0.006758148 3 8 -0.001990547 -0.001006512 0.002213441 4 8 -0.005099122 -0.000595367 0.014330310 5 6 -0.002591996 0.000676045 0.005857639 6 8 -0.003700080 -0.005071820 -0.012945141 7 1 0.003997337 0.002721342 0.003269035 8 1 -0.001355132 0.002680277 -0.000555928 9 1 0.000927196 -0.003193763 -0.002291502 10 1 0.000487029 0.000504740 -0.002170025 11 7 -0.006366262 0.000659589 0.001296735 12 1 0.000589750 -0.004978222 0.000140879 13 1 0.000884960 0.001108208 -0.003887876 14 1 0.003445471 0.002438761 0.004661959 ------------------------------------------------------------------- Cartesian Forces: Max 0.014330310 RMS 0.004530850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015626927 RMS 0.004550114 Search for a local minimum. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.48D-03 DEPred=-5.04D-03 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 6.39D-01 DXNew= 4.2426D-01 1.9161D+00 Trust test= 6.90D-01 RLast= 6.39D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00387 0.00492 0.00987 0.03769 Eigenvalues --- 0.04539 0.05023 0.05438 0.05565 0.05866 Eigenvalues --- 0.06130 0.07272 0.11251 0.13659 0.13855 Eigenvalues --- 0.16000 0.16032 0.16331 0.17471 0.19208 Eigenvalues --- 0.21848 0.24126 0.27920 0.29366 0.30456 Eigenvalues --- 0.31853 0.31901 0.31959 0.32023 0.32122 Eigenvalues --- 0.34774 0.39270 0.44279 0.56511 0.65909 Eigenvalues --- 0.99178 RFO step: Lambda=-5.61558423D-03 EMin= 2.11670616D-03 Quartic linear search produced a step of -0.10533. Iteration 1 RMS(Cart)= 0.06924861 RMS(Int)= 0.00405625 Iteration 2 RMS(Cart)= 0.00381842 RMS(Int)= 0.00016037 Iteration 3 RMS(Cart)= 0.00001651 RMS(Int)= 0.00015978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93774 0.00972 -0.00083 0.02985 0.02903 2.96676 R2 2.89363 0.00575 0.00029 0.01287 0.01316 2.90679 R3 2.06387 0.00116 0.00020 0.00198 0.00218 2.06605 R4 2.85401 -0.00169 -0.00006 -0.00387 -0.00392 2.85009 R5 2.36803 -0.00082 -0.00186 0.01133 0.00947 2.37750 R6 2.36560 0.01011 0.00398 -0.01426 -0.01028 2.35532 R7 2.67928 -0.00316 -0.00100 0.00111 0.00011 2.67940 R8 2.06848 0.00002 0.00026 -0.00144 -0.00118 2.06730 R9 2.07694 0.00181 -0.00046 0.00739 0.00693 2.08388 R10 1.85589 0.00343 -0.00155 0.01428 0.01273 1.86862 R11 1.92630 0.00486 0.00039 0.01130 0.01169 1.93799 R12 1.92699 0.00405 0.00051 0.00848 0.00898 1.93598 R13 1.92989 0.00603 0.00016 0.01531 0.01548 1.94537 A1 1.93938 0.01171 0.00254 0.03926 0.04172 1.98109 A2 1.89733 -0.00079 0.00126 0.00272 0.00328 1.90061 A3 1.88095 -0.00799 -0.00005 -0.03697 -0.03712 1.84383 A4 1.90477 -0.00195 -0.00003 0.00049 0.00020 1.90498 A5 1.98376 -0.00401 -0.00387 0.00438 0.00091 1.98466 A6 1.85418 0.00268 0.00017 -0.01232 -0.01225 1.84193 A7 2.01297 -0.00435 0.00306 -0.03422 -0.03108 1.98188 A8 1.98954 0.01563 -0.00101 0.05248 0.05154 2.04108 A9 2.28008 -0.01121 -0.00225 -0.01962 -0.02180 2.25828 A10 1.87171 0.00817 0.00308 0.00839 0.01125 1.88296 A11 1.97212 -0.00198 -0.00119 -0.00937 -0.01059 1.96153 A12 1.89176 -0.00094 0.00049 0.00692 0.00711 1.89887 A13 1.91161 -0.00604 -0.00314 -0.02037 -0.02347 1.88813 A14 1.92864 0.00052 0.00031 0.02596 0.02604 1.95469 A15 1.88822 0.00035 0.00047 -0.01000 -0.00941 1.87881 A16 1.79609 -0.00449 -0.00032 -0.01971 -0.02003 1.77606 A17 1.94138 0.00032 0.00033 -0.00180 -0.00158 1.93980 A18 1.98615 0.00000 -0.00072 0.00493 0.00421 1.99037 A19 1.86776 -0.00077 0.00568 -0.04108 -0.03550 1.83225 A20 1.89435 -0.00019 -0.00217 0.01373 0.01153 1.90588 A21 1.84225 0.00004 0.00091 -0.00771 -0.00705 1.83521 A22 1.92664 0.00063 -0.00406 0.03096 0.02693 1.95357 D1 2.53755 -0.00319 -0.00379 -0.01486 -0.01893 2.51862 D2 -0.63711 -0.00166 0.00689 -0.05301 -0.04641 -0.68352 D3 -1.64916 0.00110 -0.00136 0.01166 0.01040 -1.63875 D4 1.45937 0.00262 0.00932 -0.02649 -0.01707 1.44229 D5 0.35347 -0.00033 -0.00053 -0.02064 -0.02098 0.33249 D6 -2.82119 0.00120 0.01014 -0.05879 -0.04846 -2.86965 D7 1.18735 0.00647 0.01992 0.00884 0.02879 1.21615 D8 -2.98766 0.00327 0.01734 -0.01664 0.00069 -2.98697 D9 -0.89513 0.00183 0.01750 -0.03035 -0.01290 -0.90803 D10 -0.90470 0.00143 0.01674 -0.01927 -0.00253 -0.90723 D11 1.20346 -0.00177 0.01415 -0.04474 -0.03063 1.17283 D12 -2.98719 -0.00321 0.01432 -0.05845 -0.04422 -3.03141 D13 -2.97064 0.00192 0.01891 -0.00683 0.01218 -2.95845 D14 -0.86247 -0.00128 0.01632 -0.03230 -0.01592 -0.87838 D15 1.23006 -0.00272 0.01649 -0.04601 -0.02951 1.20055 D16 1.15458 0.00397 -0.00530 0.10764 0.10229 1.25686 D17 -2.98246 0.00395 -0.00843 0.12812 0.11959 -2.86287 D18 -0.84936 0.00419 -0.01000 0.14115 0.13095 -0.71841 D19 -1.00277 -0.00246 -0.00591 0.08158 0.07572 -0.92705 D20 1.14338 -0.00247 -0.00905 0.10207 0.09302 1.23640 D21 -3.00671 -0.00223 -0.01061 0.11509 0.10438 -2.90233 D22 -3.09758 0.00053 -0.00378 0.08671 0.08313 -3.01444 D23 -0.95142 0.00051 -0.00691 0.10719 0.10043 -0.85099 D24 1.18167 0.00075 -0.00848 0.12022 0.11180 1.29347 D25 -1.02920 0.00080 -0.01946 0.18636 0.16675 -0.86245 D26 3.10795 0.00174 -0.01799 0.20477 0.18665 -2.98858 D27 1.02944 0.00476 -0.01681 0.21387 0.19734 1.22678 Item Value Threshold Converged? Maximum Force 0.015627 0.000450 NO RMS Force 0.004550 0.000300 NO Maximum Displacement 0.211509 0.001800 NO RMS Displacement 0.069968 0.001200 NO Predicted change in Energy=-3.472298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050690 -0.079718 -0.090137 2 6 0 -0.053387 -0.025418 1.478864 3 8 0 1.097718 0.047427 1.981377 4 8 0 -1.165343 0.007905 2.040922 5 6 0 -1.154327 -0.977561 -0.674894 6 8 0 -2.400696 -0.342663 -0.442864 7 1 0 -2.339416 -0.123980 0.519535 8 1 0 -1.042607 -1.126621 -1.752886 9 1 0 -1.099242 -1.967895 -0.192977 10 1 0 -0.169828 0.934838 -0.479752 11 7 0 1.343993 -0.500978 -0.480098 12 1 0 1.506736 -1.489494 -0.260813 13 1 0 1.570825 -0.332570 -1.464851 14 1 0 1.966262 0.020909 0.152493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569943 0.000000 3 O 2.371956 1.258121 0.000000 4 O 2.406562 1.246380 2.264189 0.000000 5 C 1.538206 2.599485 3.630163 2.889103 0.000000 6 O 2.390834 3.050171 4.274110 2.796102 1.417875 7 H 2.368951 2.481120 3.739018 1.926255 1.886717 8 H 2.201054 3.554633 4.461401 3.961715 1.093968 9 H 2.162232 2.768047 3.689982 2.983028 1.102741 10 H 1.093306 2.184451 2.907116 2.864271 2.159767 11 N 1.508201 2.452828 2.533823 3.593226 2.550820 12 H 2.107646 2.757531 2.748970 3.831473 2.741312 13 H 2.140813 3.376073 3.499244 4.460154 2.909725 14 H 2.033984 2.416690 2.024817 3.656950 3.379288 6 7 8 9 10 6 O 0.000000 7 H 0.988833 0.000000 8 H 2.043318 2.801946 0.000000 9 H 2.097046 2.333608 1.773207 0.000000 10 H 2.571020 2.612812 2.575311 3.061357 0.000000 11 N 3.748220 3.835219 2.776199 2.864207 2.086438 12 H 4.076320 4.155293 2.976090 2.650394 2.955704 13 H 4.100919 4.389907 2.746545 3.379528 2.367829 14 H 4.422325 4.323723 3.741736 3.670423 2.407879 11 12 13 14 11 N 0.000000 12 H 1.025541 0.000000 13 H 1.024476 1.671014 0.000000 14 H 1.029445 1.631963 1.702093 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012654 0.554671 -0.339054 2 6 0 -0.748412 -0.777725 -0.007058 3 8 0 -1.997080 -0.639826 0.061347 4 8 0 -0.060912 -1.813422 0.083159 5 6 0 1.370534 0.679369 0.372769 6 8 0 2.252759 -0.269640 -0.202932 7 1 0 1.706570 -1.093565 -0.178126 8 1 0 1.813289 1.672721 0.254508 9 1 0 1.223456 0.505194 1.451689 10 1 0 0.167465 0.614187 -1.419707 11 7 0 -0.950547 1.666760 -0.007132 12 1 0 -1.064524 1.766976 1.007116 13 1 0 -0.694989 2.573946 -0.408699 14 1 0 -1.864230 1.338437 -0.349398 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5928192 2.4119367 1.5252370 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.0900394319 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.012654 0.554671 -0.339054 2 C 2 1.9255 1.100 -0.748412 -0.777725 -0.007058 3 O 3 1.7500 1.100 -1.997080 -0.639826 0.061347 4 O 4 1.7500 1.100 -0.060912 -1.813422 0.083159 5 C 5 1.9255 1.100 1.370534 0.679369 0.372769 6 O 6 1.7500 1.100 2.252759 -0.269640 -0.202932 7 H 7 1.4430 1.100 1.706570 -1.093565 -0.178126 8 H 8 1.4430 1.100 1.813289 1.672721 0.254508 9 H 9 1.4430 1.100 1.223456 0.505194 1.451689 10 H 10 1.4430 1.100 0.167465 0.614187 -1.419707 11 N 11 1.8300 1.100 -0.950547 1.666760 -0.007132 12 H 12 1.4430 1.100 -1.064524 1.766976 1.007116 13 H 13 1.4430 1.100 -0.694989 2.573946 -0.408699 14 H 14 1.4430 1.100 -1.864230 1.338437 -0.349398 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.84D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/385226/Gau-24209.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999012 0.002385 0.000563 0.044368 Ang= 5.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30084642. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4170123. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 308. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 546 384. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-12 for 1176 1171. Error on total polarization charges = 0.00357 SCF Done: E(RB3LYP) = -398.957583667 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437963 -0.002151989 -0.001109054 2 6 0.016056347 0.008006926 -0.006306748 3 8 -0.001919576 -0.001365515 0.002501159 4 8 -0.012665334 -0.002333043 0.000018951 5 6 0.002191808 0.000872524 0.002614919 6 8 0.003518945 -0.000878780 0.006145026 7 1 -0.003225717 -0.000720496 -0.001009837 8 1 0.000581060 0.001584339 -0.000964604 9 1 -0.001004998 -0.000231413 -0.000803619 10 1 -0.001044477 0.000171409 -0.000488934 11 7 -0.004200493 -0.003287116 -0.001936774 12 1 0.000170385 -0.000125657 -0.002733564 13 1 0.000366021 -0.000087275 0.000698570 14 1 0.001613992 0.000546086 0.003374509 ------------------------------------------------------------------- Cartesian Forces: Max 0.016056347 RMS 0.004030104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011413473 RMS 0.003037911 Search for a local minimum. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.67D-03 DEPred=-3.47D-03 R= 4.80D-01 Trust test= 4.80D-01 RLast= 4.72D-01 DXMaxT set to 4.24D-01 ITU= 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00383 0.00495 0.01401 0.03726 Eigenvalues --- 0.04517 0.05029 0.05513 0.05818 0.05856 Eigenvalues --- 0.06361 0.07137 0.11289 0.13721 0.14375 Eigenvalues --- 0.15993 0.16028 0.16350 0.17485 0.19397 Eigenvalues --- 0.21714 0.24585 0.28018 0.29645 0.30447 Eigenvalues --- 0.31853 0.31865 0.31911 0.31966 0.32059 Eigenvalues --- 0.38197 0.42580 0.46629 0.55857 0.62024 Eigenvalues --- 0.99238 RFO step: Lambda=-3.03461439D-03 EMin= 1.95235370D-03 Quartic linear search produced a step of -0.28710. Iteration 1 RMS(Cart)= 0.08858093 RMS(Int)= 0.00331087 Iteration 2 RMS(Cart)= 0.00436267 RMS(Int)= 0.00018545 Iteration 3 RMS(Cart)= 0.00000981 RMS(Int)= 0.00018530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96676 -0.00363 -0.00833 0.01254 0.00420 2.97097 R2 2.90679 -0.00412 -0.00378 0.00289 -0.00089 2.90590 R3 2.06605 0.00045 -0.00063 0.00327 0.00265 2.06870 R4 2.85009 -0.00092 0.00113 -0.00588 -0.00476 2.84533 R5 2.37750 -0.00084 -0.00272 -0.00313 -0.00585 2.37165 R6 2.35532 0.01125 0.00295 0.02716 0.03012 2.38543 R7 2.67940 -0.00013 -0.00003 -0.00640 -0.00643 2.67297 R8 2.06730 0.00080 0.00034 0.00164 0.00197 2.06927 R9 2.08388 -0.00020 -0.00199 0.00174 -0.00025 2.08363 R10 1.86862 -0.00135 -0.00366 0.00026 -0.00339 1.86523 R11 1.93799 -0.00044 -0.00336 0.00903 0.00568 1.94367 R12 1.93598 -0.00061 -0.00258 0.00726 0.00468 1.94066 R13 1.94537 0.00333 -0.00444 0.01833 0.01388 1.95925 A1 1.98109 -0.00359 -0.01198 0.03276 0.02081 2.00191 A2 1.90061 -0.00144 -0.00094 -0.00417 -0.00495 1.89566 A3 1.84383 0.00528 0.01066 -0.00940 0.00142 1.84525 A4 1.90498 0.00142 -0.00006 -0.00214 -0.00213 1.90284 A5 1.98466 -0.00192 -0.00026 -0.02475 -0.02511 1.95955 A6 1.84193 0.00053 0.00352 0.00626 0.00974 1.85167 A7 1.98188 0.00941 0.00892 0.01912 0.02731 2.00919 A8 2.04108 -0.01141 -0.01480 0.00923 -0.00631 2.03477 A9 2.25828 0.00217 0.00626 -0.02459 -0.01907 2.23921 A10 1.88296 0.00026 -0.00323 0.02896 0.02564 1.90860 A11 1.96153 -0.00230 0.00304 -0.02452 -0.02132 1.94020 A12 1.89887 0.00222 -0.00204 0.01551 0.01335 1.91222 A13 1.88813 0.00188 0.00674 -0.02620 -0.01934 1.86880 A14 1.95469 -0.00244 -0.00748 0.00791 0.00004 1.95473 A15 1.87881 0.00027 0.00270 -0.00235 0.00037 1.87919 A16 1.77606 0.00500 0.00575 -0.00129 0.00446 1.78051 A17 1.93980 0.00133 0.00045 0.00557 0.00602 1.94582 A18 1.99037 0.00033 -0.00121 0.00055 -0.00067 1.98969 A19 1.83225 -0.00058 0.01019 0.00500 0.01517 1.84742 A20 1.90588 -0.00140 -0.00331 -0.01144 -0.01475 1.89113 A21 1.83521 -0.00008 0.00202 -0.00033 0.00168 1.83688 A22 1.95357 0.00045 -0.00773 0.00139 -0.00637 1.94720 D1 2.51862 -0.00070 0.00544 -0.01683 -0.01130 2.50732 D2 -0.68352 0.00194 0.01332 0.04071 0.05412 -0.62940 D3 -1.63875 -0.00234 -0.00299 -0.00055 -0.00355 -1.64230 D4 1.44229 0.00030 0.00490 0.05698 0.06187 1.50416 D5 0.33249 0.00021 0.00602 0.00016 0.00610 0.33859 D6 -2.86965 0.00286 0.01391 0.05769 0.07152 -2.79813 D7 1.21615 -0.00436 -0.00827 -0.11337 -0.12144 1.09471 D8 -2.98697 -0.00325 -0.00020 -0.14160 -0.14175 -3.12872 D9 -0.90803 -0.00287 0.00370 -0.14945 -0.14581 -1.05385 D10 -0.90723 -0.00112 0.00073 -0.12863 -0.12772 -1.03496 D11 1.17283 0.00000 0.00879 -0.15686 -0.14803 1.02480 D12 -3.03141 0.00037 0.01270 -0.16471 -0.15210 3.09967 D13 -2.95845 -0.00155 -0.00350 -0.11969 -0.12315 -3.08160 D14 -0.87838 -0.00044 0.00457 -0.14792 -0.14346 -1.02184 D15 1.20055 -0.00006 0.00847 -0.15577 -0.14752 1.05303 D16 1.25686 0.00020 -0.02937 0.14972 0.12041 1.37727 D17 -2.86287 -0.00036 -0.03433 0.13929 0.10499 -2.75788 D18 -0.71841 0.00000 -0.03760 0.14488 0.10733 -0.61108 D19 -0.92705 0.00214 -0.02174 0.13108 0.10931 -0.81774 D20 1.23640 0.00158 -0.02670 0.12065 0.09390 1.33030 D21 -2.90233 0.00194 -0.02997 0.12623 0.09624 -2.80609 D22 -3.01444 0.00113 -0.02387 0.14365 0.11977 -2.89467 D23 -0.85099 0.00057 -0.02883 0.13322 0.10436 -0.74663 D24 1.29347 0.00093 -0.03210 0.13880 0.10670 1.40017 D25 -0.86245 -0.00204 -0.04787 -0.02219 -0.07008 -0.93253 D26 -2.98858 -0.00052 -0.05359 0.00563 -0.04786 -3.03644 D27 1.22678 -0.00060 -0.05666 0.02054 -0.03620 1.19058 Item Value Threshold Converged? Maximum Force 0.011413 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.318567 0.001800 NO RMS Displacement 0.088496 0.001200 NO Predicted change in Energy=-2.497134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042080 -0.053789 -0.103688 2 6 0 -0.051066 0.070401 1.463541 3 8 0 1.081966 0.136560 1.999213 4 8 0 -1.182769 0.085625 2.022524 5 6 0 -1.146245 -0.953488 -0.683337 6 8 0 -2.411295 -0.401840 -0.373393 7 1 0 -2.353473 -0.292558 0.605871 8 1 0 -1.078476 -1.009191 -1.774829 9 1 0 -1.033924 -1.976790 -0.288392 10 1 0 -0.135712 0.948369 -0.534149 11 7 0 1.336992 -0.536851 -0.466861 12 1 0 1.434980 -1.548757 -0.310813 13 1 0 1.610146 -0.331037 -1.435187 14 1 0 1.980953 -0.092473 0.213417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572168 0.000000 3 O 2.392051 1.255024 0.000000 4 O 2.416895 1.262317 2.265428 0.000000 5 C 1.537736 2.618559 3.653656 2.898754 0.000000 6 O 2.409784 3.027874 4.256996 2.736297 1.414473 7 H 2.429613 2.483629 3.731995 1.876293 1.885811 8 H 2.186235 3.564847 4.497072 3.953403 1.095012 9 H 2.171590 2.868148 3.765153 3.100975 1.102608 10 H 1.094707 2.183749 2.925697 2.894345 2.158818 11 N 1.505684 2.453959 2.569055 3.596347 2.527234 12 H 2.111761 2.824595 2.881168 3.868885 2.675040 13 H 2.140002 3.365027 3.506098 4.464274 2.924109 14 H 2.048100 2.391326 2.012387 3.648797 3.365246 6 7 8 9 10 6 O 0.000000 7 H 0.987038 0.000000 8 H 2.027142 2.794086 0.000000 9 H 2.094002 2.318955 1.774184 0.000000 10 H 2.650884 2.785321 2.502026 3.069811 0.000000 11 N 3.751882 3.850969 2.787180 2.779661 2.092669 12 H 4.014120 4.095206 2.958367 2.505833 2.958477 13 H 4.159857 4.458438 2.793553 3.318847 2.344519 14 H 4.442060 4.356753 3.762127 3.590536 2.474364 11 12 13 14 11 N 0.000000 12 H 1.028545 0.000000 13 H 1.026951 1.666655 0.000000 14 H 1.036791 1.641239 1.706548 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000451 0.566643 -0.364796 2 6 0 -0.754081 -0.773775 -0.039722 3 8 0 -1.999765 -0.670169 0.072625 4 8 0 -0.041146 -1.808553 0.080285 5 6 0 1.374642 0.710471 0.310144 6 8 0 2.235685 -0.309623 -0.157558 7 1 0 1.704237 -1.122952 0.016524 8 1 0 1.841957 1.667465 0.055526 9 1 0 1.253112 0.678328 1.405563 10 1 0 0.125987 0.642711 -1.449618 11 7 0 -0.945046 1.671901 0.024465 12 1 0 -0.942787 1.829095 1.040924 13 1 0 -0.755603 2.567165 -0.441626 14 1 0 -1.895845 1.321617 -0.195123 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5586356 2.4296901 1.5202002 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 325.6105408316 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000451 0.566643 -0.364796 2 C 2 1.9255 1.100 -0.754081 -0.773775 -0.039722 3 O 3 1.7500 1.100 -1.999765 -0.670169 0.072625 4 O 4 1.7500 1.100 -0.041146 -1.808553 0.080285 5 C 5 1.9255 1.100 1.374642 0.710471 0.310144 6 O 6 1.7500 1.100 2.235685 -0.309623 -0.157558 7 H 7 1.4430 1.100 1.704237 -1.122952 0.016524 8 H 8 1.4430 1.100 1.841957 1.667465 0.055526 9 H 9 1.4430 1.100 1.253112 0.678328 1.405563 10 H 10 1.4430 1.100 0.125987 0.642711 -1.449618 11 N 11 1.8300 1.100 -0.945046 1.671901 0.024465 12 H 12 1.4430 1.100 -0.942787 1.829095 1.040924 13 H 13 1.4430 1.100 -0.755603 2.567165 -0.441626 14 H 14 1.4430 1.100 -1.895845 1.321617 -0.195123 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 3.02D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/385226/Gau-24209.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004424 -0.002975 -0.000570 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30084416. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4170123. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 160. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 868 367. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-07 for 1027 481. Iteration 2 A*A^-1 deviation from unit magnitude is 1.05D-14 for 224. Iteration 2 A*A^-1 deviation from orthogonality is 8.16D-15 for 978 177. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 189. Iteration 2 A^-1*A deviation from orthogonality is 4.76D-16 for 1130 860. Error on total polarization charges = 0.00364 SCF Done: E(RB3LYP) = -398.959278485 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219084 0.002460413 0.001727091 2 6 -0.004062354 -0.003773495 0.004702275 3 8 0.000411268 0.001620486 -0.003160572 4 8 0.003050223 -0.000440887 -0.007477759 5 6 -0.000472631 0.000932218 -0.000789436 6 8 0.002461547 -0.002898450 0.004247433 7 1 -0.001219135 0.003967092 0.000652186 8 1 0.001861772 0.000031505 -0.000257268 9 1 0.000022134 -0.000335672 0.000446102 10 1 -0.000200155 -0.000458751 0.000153564 11 7 0.001646706 -0.003546265 -0.002353283 12 1 -0.000791472 0.001985094 -0.002475095 13 1 -0.000052201 -0.000158325 0.002791702 14 1 -0.002436619 0.000615038 0.001793060 ------------------------------------------------------------------- Cartesian Forces: Max 0.007477759 RMS 0.002415197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006588943 RMS 0.002440727 Search for a local minimum. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.69D-03 DEPred=-2.50D-03 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 5.52D-01 DXNew= 7.1352D-01 1.6570D+00 Trust test= 6.79D-01 RLast= 5.52D-01 DXMaxT set to 7.14D-01 ITU= 1 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00447 0.00594 0.01992 0.03868 Eigenvalues --- 0.04514 0.05054 0.05536 0.05686 0.05759 Eigenvalues --- 0.06235 0.07335 0.11511 0.13787 0.15064 Eigenvalues --- 0.15536 0.16078 0.16165 0.18248 0.19067 Eigenvalues --- 0.22362 0.25003 0.28021 0.29494 0.30481 Eigenvalues --- 0.31824 0.31860 0.31915 0.31986 0.32060 Eigenvalues --- 0.34293 0.38578 0.44153 0.57041 0.64230 Eigenvalues --- 0.99402 RFO step: Lambda=-2.95861574D-03 EMin= 1.67463102D-03 Quartic linear search produced a step of -0.11841. Iteration 1 RMS(Cart)= 0.07893460 RMS(Int)= 0.00525239 Iteration 2 RMS(Cart)= 0.00532592 RMS(Int)= 0.00004036 Iteration 3 RMS(Cart)= 0.00001927 RMS(Int)= 0.00003651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97097 -0.00614 -0.00050 -0.00939 -0.00989 2.96108 R2 2.90590 -0.00451 0.00011 -0.01298 -0.01287 2.89302 R3 2.06870 -0.00046 -0.00031 -0.00044 -0.00075 2.06795 R4 2.84533 -0.00107 0.00056 -0.00604 -0.00548 2.83985 R5 2.37165 -0.00090 0.00069 0.00119 0.00188 2.37354 R6 2.38543 -0.00605 -0.00357 0.00322 -0.00035 2.38509 R7 2.67297 0.00038 0.00076 -0.00123 -0.00047 2.67250 R8 2.06927 0.00037 -0.00023 0.00111 0.00088 2.07015 R9 2.08363 0.00049 0.00003 0.00193 0.00196 2.08558 R10 1.86523 0.00100 0.00040 0.00392 0.00432 1.86955 R11 1.94367 -0.00239 -0.00067 -0.00566 -0.00634 1.93733 R12 1.94066 -0.00269 -0.00055 -0.00729 -0.00784 1.93281 R13 1.95925 -0.00007 -0.00164 0.00664 0.00499 1.96424 A1 2.00191 -0.00494 -0.00246 -0.01924 -0.02171 1.98019 A2 1.89566 0.00102 0.00059 -0.00451 -0.00393 1.89174 A3 1.84525 0.00143 -0.00017 0.00092 0.00069 1.84594 A4 1.90284 0.00099 0.00025 0.00849 0.00859 1.91144 A5 1.95955 0.00252 0.00297 -0.00013 0.00272 1.96227 A6 1.85167 -0.00078 -0.00115 0.01679 0.01558 1.86725 A7 2.00919 -0.00034 -0.00323 0.00943 0.00616 2.01535 A8 2.03477 -0.00624 0.00075 -0.02043 -0.01972 2.01506 A9 2.23921 0.00659 0.00226 0.01110 0.01333 2.25254 A10 1.90860 -0.00501 -0.00304 -0.00626 -0.00928 1.89931 A11 1.94020 0.00085 0.00252 -0.00754 -0.00501 1.93519 A12 1.91222 0.00006 -0.00158 0.00164 0.00006 1.91228 A13 1.86880 0.00308 0.00229 0.01201 0.01427 1.88307 A14 1.95473 0.00137 -0.00001 -0.00169 -0.00167 1.95306 A15 1.87919 -0.00016 -0.00004 0.00197 0.00190 1.88109 A16 1.78051 0.00491 -0.00053 0.02684 0.02631 1.80683 A17 1.94582 0.00049 -0.00071 0.00684 0.00612 1.95195 A18 1.98969 0.00124 0.00008 0.00717 0.00725 1.99694 A19 1.84742 -0.00413 -0.00180 -0.02485 -0.02661 1.82081 A20 1.89113 -0.00076 0.00175 -0.00768 -0.00596 1.88517 A21 1.83688 0.00173 -0.00020 0.00747 0.00730 1.84418 A22 1.94720 0.00149 0.00075 0.01138 0.01217 1.95937 D1 2.50732 0.00214 0.00134 0.08607 0.08740 2.59472 D2 -0.62940 0.00073 -0.00641 0.06770 0.06128 -0.56812 D3 -1.64230 0.00080 0.00042 0.08044 0.08091 -1.56139 D4 1.50416 -0.00061 -0.00733 0.06207 0.05480 1.55896 D5 0.33859 0.00108 -0.00072 0.09813 0.09737 0.43595 D6 -2.79813 -0.00033 -0.00847 0.07976 0.07125 -2.72688 D7 1.09471 -0.00141 0.01438 -0.01809 -0.00377 1.09094 D8 -3.12872 -0.00023 0.01678 -0.01178 0.00497 -3.12375 D9 -1.05385 0.00013 0.01727 -0.01297 0.00427 -1.04958 D10 -1.03496 -0.00006 0.01512 -0.00530 0.00984 -1.02512 D11 1.02480 0.00111 0.01753 0.00101 0.01858 1.04338 D12 3.09967 0.00147 0.01801 -0.00017 0.01788 3.11755 D13 -3.08160 -0.00124 0.01458 -0.03139 -0.01682 -3.09842 D14 -1.02184 -0.00007 0.01699 -0.02508 -0.00808 -1.02992 D15 1.05303 0.00029 0.01747 -0.02626 -0.00878 1.04426 D16 1.37727 -0.00104 -0.01426 0.17062 0.15632 1.53359 D17 -2.75788 -0.00072 -0.01243 0.17123 0.15878 -2.59910 D18 -0.61108 -0.00102 -0.01271 0.17232 0.15959 -0.45149 D19 -0.81774 0.00254 -0.01294 0.19423 0.18131 -0.63642 D20 1.33030 0.00286 -0.01112 0.19484 0.18378 1.51408 D21 -2.80609 0.00256 -0.01140 0.19594 0.18459 -2.62150 D22 -2.89467 0.00042 -0.01418 0.17343 0.15922 -2.73545 D23 -0.74663 0.00074 -0.01236 0.17404 0.16169 -0.58495 D24 1.40017 0.00044 -0.01263 0.17514 0.16249 1.56266 D25 -0.93253 0.00274 0.00830 0.08442 0.09270 -0.83983 D26 -3.03644 0.00273 0.00567 0.08993 0.09562 -2.94082 D27 1.19058 0.00025 0.00429 0.08105 0.08533 1.27591 Item Value Threshold Converged? Maximum Force 0.006589 0.000450 NO RMS Force 0.002441 0.000300 NO Maximum Displacement 0.279324 0.001800 NO RMS Displacement 0.078762 0.001200 NO Predicted change in Energy=-2.037751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040777 -0.058370 -0.119912 2 6 0 -0.055717 0.073057 1.441430 3 8 0 1.065408 0.249961 1.979363 4 8 0 -1.195349 0.010284 1.980205 5 6 0 -1.141974 -0.971492 -0.665162 6 8 0 -2.400093 -0.414954 -0.337394 7 1 0 -2.314088 -0.198990 0.624234 8 1 0 -1.081513 -1.047398 -1.756331 9 1 0 -1.019934 -1.986549 -0.249475 10 1 0 -0.147888 0.941497 -0.551548 11 7 0 1.335882 -0.544895 -0.475539 12 1 0 1.394889 -1.568248 -0.458625 13 1 0 1.676073 -0.223467 -1.384975 14 1 0 1.935077 -0.216255 0.307648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566935 0.000000 3 O 2.392837 1.256021 0.000000 4 O 2.397549 1.262134 2.273427 0.000000 5 C 1.530923 2.590129 3.654859 2.822181 0.000000 6 O 2.396001 2.983030 4.221276 2.646413 1.414225 7 H 2.396137 2.417035 3.668641 1.770319 1.906084 8 H 2.176965 3.540247 4.499758 3.885016 1.095475 9 H 2.166428 2.833875 3.783959 2.998264 1.103644 10 H 1.094311 2.175923 2.890643 2.893804 2.158852 11 N 1.502786 2.448097 2.594512 3.570158 2.521450 12 H 2.110828 2.899715 3.059122 3.892170 2.614278 13 H 2.138976 3.328000 3.451929 4.429915 3.003175 14 H 2.027742 2.309203 1.941214 3.556450 3.314361 6 7 8 9 10 6 O 0.000000 7 H 0.989326 0.000000 8 H 2.037651 2.811784 0.000000 9 H 2.093437 2.373514 1.776629 0.000000 10 H 2.637850 2.715805 2.505766 3.070043 0.000000 11 N 3.740786 3.827719 2.781499 2.771162 2.101597 12 H 3.968208 4.099264 2.843923 2.459693 2.947476 13 H 4.212983 4.467539 2.901904 3.415593 2.319176 14 H 4.387398 4.260978 3.748417 3.489472 2.533249 11 12 13 14 11 N 0.000000 12 H 1.025192 0.000000 13 H 1.022801 1.656993 0.000000 14 H 1.039433 1.645255 1.712341 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022060 0.577093 -0.363787 2 6 0 -0.723752 -0.782907 -0.027167 3 8 0 -1.978775 -0.748694 0.009342 4 8 0 0.050477 -1.764574 0.145698 5 6 0 1.347761 0.736962 0.300861 6 8 0 2.211071 -0.272518 -0.184604 7 1 0 1.671526 -1.097666 -0.102218 8 1 0 1.791377 1.707302 0.052443 9 1 0 1.234250 0.689195 1.397612 10 1 0 0.088054 0.649123 -1.450158 11 7 0 -0.989520 1.649450 0.051471 12 1 0 -0.869476 1.911173 1.035397 13 1 0 -0.942018 2.502525 -0.510782 14 1 0 -1.920943 1.191601 -0.005514 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5930061 2.4661655 1.5430982 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.1793136563 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.022060 0.577093 -0.363787 2 C 2 1.9255 1.100 -0.723752 -0.782907 -0.027167 3 O 3 1.7500 1.100 -1.978775 -0.748694 0.009342 4 O 4 1.7500 1.100 0.050477 -1.764574 0.145698 5 C 5 1.9255 1.100 1.347761 0.736962 0.300861 6 O 6 1.7500 1.100 2.211071 -0.272518 -0.184604 7 H 7 1.4430 1.100 1.671526 -1.097666 -0.102218 8 H 8 1.4430 1.100 1.791377 1.707302 0.052443 9 H 9 1.4430 1.100 1.234250 0.689195 1.397612 10 H 10 1.4430 1.100 0.088054 0.649123 -1.450158 11 N 11 1.8300 1.100 -0.989520 1.649450 0.051471 12 H 12 1.4430 1.100 -0.869476 1.911173 1.035397 13 H 13 1.4430 1.100 -0.942018 2.502525 -0.510782 14 H 14 1.4430 1.100 -1.920943 1.191601 -0.005514 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 3.07D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/385226/Gau-24209.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.001481 -0.002674 -0.014892 Ang= 1.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30089819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4184283. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1035 506. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 292. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-14 for 1029 1028. Error on total polarization charges = 0.00361 SCF Done: E(RB3LYP) = -398.960368263 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421040 -0.000147107 0.001738144 2 6 -0.003832891 0.000980264 0.002717315 3 8 -0.001798427 -0.002598536 -0.003054224 4 8 0.005850760 0.002254746 0.000241285 5 6 -0.003551565 0.001530683 0.000871259 6 8 -0.001292912 -0.000488402 -0.003175433 7 1 0.001795945 -0.001842144 0.000231368 8 1 0.000190861 -0.000127093 -0.000041126 9 1 0.000601985 -0.000076968 0.000217927 10 1 0.000448188 -0.000670793 -0.000304595 11 7 0.000695767 -0.003425273 0.000554143 12 1 -0.001113426 -0.000682067 -0.002140010 13 1 0.001132181 0.000710312 0.000537650 14 1 0.000452493 0.004582378 0.001606297 ------------------------------------------------------------------- Cartesian Forces: Max 0.005850760 RMS 0.001983302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006231313 RMS 0.002082966 Search for a local minimum. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.09D-03 DEPred=-2.04D-03 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 5.65D-01 DXNew= 1.2000D+00 1.6955D+00 Trust test= 5.35D-01 RLast= 5.65D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00494 0.00759 0.02274 0.03984 Eigenvalues --- 0.04479 0.04996 0.05551 0.05767 0.05845 Eigenvalues --- 0.06332 0.07309 0.11314 0.13592 0.14467 Eigenvalues --- 0.15520 0.16015 0.16349 0.17752 0.19214 Eigenvalues --- 0.22448 0.24737 0.28033 0.29596 0.30359 Eigenvalues --- 0.31438 0.31860 0.31915 0.31986 0.32050 Eigenvalues --- 0.37487 0.39737 0.45773 0.56283 0.62398 Eigenvalues --- 0.99560 RFO step: Lambda=-1.49050305D-03 EMin= 2.04832426D-03 Quartic linear search produced a step of -0.24158. Iteration 1 RMS(Cart)= 0.06124852 RMS(Int)= 0.00287461 Iteration 2 RMS(Cart)= 0.00300270 RMS(Int)= 0.00004646 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00004616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96108 -0.00004 0.00239 -0.00559 -0.00320 2.95788 R2 2.89302 0.00290 0.00311 -0.00054 0.00257 2.89559 R3 2.06795 -0.00054 0.00018 -0.00175 -0.00157 2.06638 R4 2.83985 0.00056 0.00132 -0.00149 -0.00017 2.83968 R5 2.37354 -0.00329 -0.00046 0.00097 0.00052 2.37405 R6 2.38509 -0.00528 0.00008 -0.01282 -0.01274 2.37235 R7 2.67250 -0.00205 0.00011 -0.00203 -0.00192 2.67058 R8 2.07015 0.00007 -0.00021 0.00044 0.00022 2.07037 R9 2.08558 0.00021 -0.00047 0.00242 0.00194 2.08753 R10 1.86955 -0.00004 -0.00104 0.00425 0.00320 1.87276 R11 1.93733 0.00058 0.00153 -0.00205 -0.00052 1.93681 R12 1.93281 0.00011 0.00189 -0.00409 -0.00219 1.93062 R13 1.96424 0.00293 -0.00121 0.00910 0.00789 1.97213 A1 1.98019 0.00391 0.00525 0.00343 0.00872 1.98892 A2 1.89174 -0.00002 0.00095 -0.00229 -0.00151 1.89022 A3 1.84594 -0.00417 -0.00017 -0.01834 -0.01855 1.82739 A4 1.91144 -0.00088 -0.00208 0.00877 0.00674 1.91817 A5 1.96227 0.00092 -0.00066 0.01091 0.01033 1.97259 A6 1.86725 -0.00003 -0.00376 -0.00397 -0.00782 1.85943 A7 2.01535 -0.00550 -0.00149 -0.01802 -0.01948 1.99587 A8 2.01506 0.00623 0.00476 0.00828 0.01307 2.02813 A9 2.25254 -0.00072 -0.00322 0.00961 0.00642 2.25895 A10 1.89931 0.00401 0.00224 0.00250 0.00474 1.90405 A11 1.93519 -0.00132 0.00121 -0.00520 -0.00403 1.93116 A12 1.91228 -0.00120 -0.00001 -0.00584 -0.00586 1.90642 A13 1.88307 -0.00106 -0.00345 0.01151 0.00806 1.89113 A14 1.95306 -0.00099 0.00040 -0.00112 -0.00070 1.95236 A15 1.88109 0.00047 -0.00046 -0.00176 -0.00225 1.87884 A16 1.80683 -0.00434 -0.00636 -0.00302 -0.00938 1.79745 A17 1.95195 -0.00013 -0.00148 0.00614 0.00466 1.95661 A18 1.99694 0.00106 -0.00175 0.00627 0.00444 2.00138 A19 1.82081 -0.00317 0.00643 -0.03812 -0.03176 1.78905 A20 1.88517 -0.00034 0.00144 0.00050 0.00192 1.88709 A21 1.84418 0.00293 -0.00176 0.02467 0.02295 1.86713 A22 1.95937 -0.00023 -0.00294 0.00164 -0.00146 1.95791 D1 2.59472 -0.00178 -0.02111 -0.09608 -0.11721 2.47751 D2 -0.56812 -0.00145 -0.01480 -0.10205 -0.11687 -0.68499 D3 -1.56139 -0.00033 -0.01955 -0.08427 -0.10385 -1.66524 D4 1.55896 -0.00001 -0.01324 -0.09024 -0.10351 1.45545 D5 0.43595 -0.00243 -0.02352 -0.09894 -0.12243 0.31353 D6 -2.72688 -0.00211 -0.01721 -0.10491 -0.12209 -2.84897 D7 1.09094 0.00131 0.00091 -0.02616 -0.02525 1.06569 D8 -3.12375 0.00172 -0.00120 -0.01361 -0.01483 -3.13858 D9 -1.04958 0.00073 -0.00103 -0.02268 -0.02370 -1.07327 D10 -1.02512 -0.00067 -0.00238 -0.03187 -0.03425 -1.05937 D11 1.04338 -0.00027 -0.00449 -0.01933 -0.02383 1.01954 D12 3.11755 -0.00125 -0.00432 -0.02840 -0.03270 3.08485 D13 -3.09842 -0.00063 0.00406 -0.03963 -0.03557 -3.13398 D14 -1.02992 -0.00023 0.00195 -0.02709 -0.02515 -1.05507 D15 1.04426 -0.00121 0.00212 -0.03615 -0.03402 1.01024 D16 1.53359 0.00202 -0.03776 0.13616 0.09833 1.63192 D17 -2.59910 0.00229 -0.03836 0.14665 0.10821 -2.49089 D18 -0.45149 0.00040 -0.03855 0.12549 0.08694 -0.36455 D19 -0.63642 -0.00054 -0.04380 0.13778 0.09395 -0.54247 D20 1.51408 -0.00027 -0.04440 0.14827 0.10383 1.61791 D21 -2.62150 -0.00217 -0.04459 0.12711 0.08257 -2.53894 D22 -2.73545 0.00002 -0.03847 0.12307 0.08464 -2.65080 D23 -0.58495 0.00029 -0.03906 0.13356 0.09452 -0.49043 D24 1.56266 -0.00161 -0.03926 0.11240 0.07326 1.63591 D25 -0.83983 -0.00083 -0.02239 0.04842 0.02605 -0.81378 D26 -2.94082 -0.00093 -0.02310 0.04652 0.02339 -2.91743 D27 1.27591 -0.00026 -0.02062 0.04207 0.02146 1.29737 Item Value Threshold Converged? Maximum Force 0.006231 0.000450 NO RMS Force 0.002083 0.000300 NO Maximum Displacement 0.289675 0.001800 NO RMS Displacement 0.061173 0.001200 NO Predicted change in Energy=-9.923741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052030 -0.061345 -0.131601 2 6 0 -0.054408 0.091708 1.426136 3 8 0 1.089283 0.148229 1.942904 4 8 0 -1.181486 0.163574 1.974354 5 6 0 -1.149453 -0.986727 -0.667524 6 8 0 -2.412164 -0.457967 -0.316620 7 1 0 -2.299463 -0.229143 0.641013 8 1 0 -1.096271 -1.057047 -1.759565 9 1 0 -1.000744 -2.002203 -0.258872 10 1 0 -0.154571 0.933154 -0.574500 11 7 0 1.333411 -0.537682 -0.465892 12 1 0 1.387259 -1.559747 -0.520118 13 1 0 1.719805 -0.152824 -1.329796 14 1 0 1.880829 -0.247798 0.374001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565240 0.000000 3 O 2.376991 1.256293 0.000000 4 O 2.400272 1.255394 2.271039 0.000000 5 C 1.532281 2.597222 3.621381 2.881621 0.000000 6 O 2.400370 2.983011 4.211064 2.673844 1.413209 7 H 2.382445 2.399925 3.649785 1.783787 1.899665 8 H 2.175346 3.543135 4.465156 3.929291 1.095594 9 H 2.164067 2.849433 3.720267 3.116176 1.104673 10 H 1.093482 2.172697 2.915580 2.853676 2.164345 11 N 1.502696 2.429391 2.516420 3.573691 2.531188 12 H 2.113695 2.931487 3.012051 3.973749 2.604802 13 H 2.140897 3.286760 3.346454 4.408515 3.060497 14 H 2.006575 2.228765 1.801343 3.479674 3.288374 6 7 8 9 10 6 O 0.000000 7 H 0.991021 0.000000 8 H 2.042685 2.809959 0.000000 9 H 2.092871 2.374912 1.776098 0.000000 10 H 2.664291 2.725614 2.500415 3.071148 0.000000 11 N 3.749396 3.810277 2.801194 2.763324 2.095052 12 H 3.961181 4.087867 2.820791 2.442658 2.931681 13 H 4.265303 4.477101 2.988747 3.459548 2.294146 14 H 4.353265 4.188853 3.751015 3.432481 2.537155 11 12 13 14 11 N 0.000000 12 H 1.024918 0.000000 13 H 1.021640 1.656985 0.000000 14 H 1.043609 1.662610 1.714023 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017881 0.569694 -0.375275 2 6 0 -0.704915 -0.793752 -0.030347 3 8 0 -1.951448 -0.724891 0.109961 4 8 0 0.051727 -1.792805 0.043129 5 6 0 1.340730 0.771204 0.304030 6 8 0 2.225751 -0.244948 -0.121801 7 1 0 1.679385 -1.067127 -0.034463 8 1 0 1.770391 1.740651 0.028547 9 1 0 1.203949 0.764800 1.400183 10 1 0 0.095939 0.631858 -1.461039 11 7 0 -1.027861 1.613750 0.009405 12 1 0 -0.882006 1.958415 0.963548 13 1 0 -1.067667 2.419813 -0.617034 14 1 0 -1.920809 1.073615 0.013659 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6127031 2.4700312 1.5451294 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.6949945121 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.017881 0.569694 -0.375275 2 C 2 1.9255 1.100 -0.704915 -0.793752 -0.030347 3 O 3 1.7500 1.100 -1.951448 -0.724891 0.109961 4 O 4 1.7500 1.100 0.051727 -1.792805 0.043129 5 C 5 1.9255 1.100 1.340730 0.771204 0.304030 6 O 6 1.7500 1.100 2.225751 -0.244948 -0.121801 7 H 7 1.4430 1.100 1.679385 -1.067127 -0.034463 8 H 8 1.4430 1.100 1.770391 1.740651 0.028547 9 H 9 1.4430 1.100 1.203949 0.764800 1.400183 10 H 10 1.4430 1.100 0.095939 0.631858 -1.461039 11 N 11 1.8300 1.100 -1.027861 1.613750 0.009405 12 H 12 1.4430 1.100 -0.882006 1.958415 0.963548 13 H 13 1.4430 1.100 -1.067667 2.419813 -0.617034 14 H 14 1.4430 1.100 -1.920809 1.073615 0.013659 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.91D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/385226/Gau-24209.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.003117 0.000311 -0.006441 Ang= 0.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30105202. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4226907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 395. Iteration 1 A*A^-1 deviation from orthogonality is 4.84D-15 for 1056 449. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 5.00D-12 for 549 529. Error on total polarization charges = 0.00367 SCF Done: E(RB3LYP) = -398.961223850 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0089 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002049511 0.001488998 -0.000164949 2 6 -0.000112412 0.000583701 -0.002074973 3 8 -0.000238013 0.000270129 0.004041052 4 8 0.000206668 -0.000081875 0.001527816 5 6 -0.001240782 0.000105929 0.000793365 6 8 0.000515136 -0.000767261 0.000138143 7 1 -0.000721111 0.000385346 -0.000961185 8 1 -0.000341281 0.000023570 0.000044534 9 1 0.000212701 0.000115914 -0.000046742 10 1 -0.001152552 -0.000264396 -0.000294778 11 7 -0.001514919 -0.004693718 -0.005451756 12 1 -0.000074778 -0.000320150 -0.001323807 13 1 0.000402065 0.000647449 -0.000357739 14 1 0.002009768 0.002506362 0.004131018 ------------------------------------------------------------------- Cartesian Forces: Max 0.005451756 RMS 0.001692146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079542 RMS 0.001415248 Search for a local minimum. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.56D-04 DEPred=-9.92D-04 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 2.0182D+00 1.2292D+00 Trust test= 8.62D-01 RLast= 4.10D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00473 0.00804 0.02402 0.03919 Eigenvalues --- 0.04425 0.04938 0.05552 0.05785 0.05859 Eigenvalues --- 0.06540 0.07322 0.11297 0.13291 0.14228 Eigenvalues --- 0.15619 0.16031 0.16376 0.17792 0.20243 Eigenvalues --- 0.22303 0.26708 0.28272 0.30164 0.30570 Eigenvalues --- 0.31828 0.31899 0.31929 0.32041 0.32315 Eigenvalues --- 0.37961 0.40808 0.46204 0.56410 0.62236 Eigenvalues --- 1.00566 RFO step: Lambda=-6.30962250D-04 EMin= 1.92009190D-03 Quartic linear search produced a step of -0.04822. Iteration 1 RMS(Cart)= 0.03663988 RMS(Int)= 0.00101848 Iteration 2 RMS(Cart)= 0.00105898 RMS(Int)= 0.00002528 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00002527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95788 0.00356 0.00015 0.00834 0.00850 2.96637 R2 2.89559 0.00123 -0.00012 0.00431 0.00418 2.89977 R3 2.06638 -0.00001 0.00008 -0.00076 -0.00068 2.06570 R4 2.83968 0.00201 0.00001 0.00600 0.00601 2.84569 R5 2.37405 0.00145 -0.00002 0.00086 0.00083 2.37488 R6 2.37235 0.00048 0.00061 -0.00311 -0.00250 2.36985 R7 2.67058 -0.00017 0.00009 -0.00137 -0.00128 2.66930 R8 2.07037 -0.00006 -0.00001 0.00006 0.00005 2.07042 R9 2.08753 -0.00010 -0.00009 0.00022 0.00013 2.08766 R10 1.87276 -0.00093 -0.00015 -0.00075 -0.00090 1.87186 R11 1.93681 0.00038 0.00002 0.00060 0.00063 1.93744 R12 1.93062 0.00070 0.00011 0.00084 0.00094 1.93156 R13 1.97213 0.00508 -0.00038 0.01812 0.01774 1.98987 A1 1.98892 -0.00127 -0.00042 -0.00349 -0.00395 1.98497 A2 1.89022 -0.00027 0.00007 -0.00232 -0.00230 1.88792 A3 1.82739 0.00290 0.00089 0.01482 0.01572 1.84311 A4 1.91817 0.00034 -0.00032 -0.00677 -0.00711 1.91106 A5 1.97259 -0.00158 -0.00050 -0.00158 -0.00208 1.97051 A6 1.85943 0.00006 0.00038 0.00030 0.00066 1.86010 A7 1.99587 0.00486 0.00094 0.01208 0.01302 2.00889 A8 2.02813 -0.00071 -0.00063 -0.00006 -0.00069 2.02744 A9 2.25895 -0.00414 -0.00031 -0.01197 -0.01228 2.24667 A10 1.90405 0.00205 -0.00023 0.01179 0.01156 1.91561 A11 1.93116 -0.00009 0.00019 -0.00299 -0.00281 1.92836 A12 1.90642 -0.00083 0.00028 -0.00562 -0.00535 1.90107 A13 1.89113 -0.00122 -0.00039 -0.00280 -0.00319 1.88794 A14 1.95236 -0.00014 0.00003 0.00142 0.00146 1.95382 A15 1.87884 0.00020 0.00011 -0.00206 -0.00197 1.87687 A16 1.79745 0.00145 0.00045 0.00482 0.00528 1.80273 A17 1.95661 0.00060 -0.00022 0.00794 0.00773 1.96434 A18 2.00138 -0.00016 -0.00021 -0.00065 -0.00091 2.00047 A19 1.78905 -0.00134 0.00153 -0.02056 -0.01907 1.76998 A20 1.88709 -0.00027 -0.00009 -0.00133 -0.00142 1.88567 A21 1.86713 0.00102 -0.00111 0.02039 0.01933 1.88646 A22 1.95791 0.00023 0.00007 -0.00468 -0.00473 1.95318 D1 2.47751 -0.00015 0.00565 -0.04768 -0.04203 2.43548 D2 -0.68499 0.00017 0.00564 -0.04555 -0.03991 -0.72490 D3 -1.66524 -0.00077 0.00501 -0.06048 -0.05547 -1.72070 D4 1.45545 -0.00045 0.00499 -0.05834 -0.05335 1.40211 D5 0.31353 0.00055 0.00590 -0.05411 -0.04821 0.26531 D6 -2.84897 0.00087 0.00589 -0.05198 -0.04609 -2.89506 D7 1.06569 -0.00039 0.00122 0.00762 0.00885 1.07454 D8 -3.13858 -0.00067 0.00071 0.00971 0.01044 -3.12814 D9 -1.07327 -0.00099 0.00114 0.00193 0.00310 -1.07018 D10 -1.05937 0.00059 0.00165 0.01814 0.01978 -1.03959 D11 1.01954 0.00032 0.00115 0.02023 0.02137 1.04092 D12 3.08485 -0.00001 0.00158 0.01245 0.01403 3.09888 D13 -3.13398 0.00131 0.00171 0.02341 0.02511 -3.10887 D14 -1.05507 0.00103 0.00121 0.02551 0.02671 -1.02836 D15 1.01024 0.00071 0.00164 0.01773 0.01937 1.02960 D16 1.63192 -0.00010 -0.00474 0.08416 0.07940 1.71132 D17 -2.49089 -0.00011 -0.00522 0.08838 0.08313 -2.40776 D18 -0.36455 -0.00081 -0.00419 0.06833 0.06419 -0.30036 D19 -0.54247 0.00043 -0.00453 0.07915 0.07460 -0.46788 D20 1.61791 0.00043 -0.00501 0.08337 0.07832 1.69623 D21 -2.53894 -0.00028 -0.00398 0.06332 0.05938 -2.47956 D22 -2.65080 0.00091 -0.00408 0.08829 0.08420 -2.56660 D23 -0.49043 0.00091 -0.00456 0.09251 0.08793 -0.40249 D24 1.63591 0.00021 -0.00353 0.07246 0.06899 1.70490 D25 -0.81378 0.00026 -0.00126 0.01393 0.01266 -0.80112 D26 -2.91743 -0.00011 -0.00113 0.01229 0.01116 -2.90627 D27 1.29737 0.00051 -0.00103 0.01576 0.01474 1.31211 Item Value Threshold Converged? Maximum Force 0.005080 0.000450 NO RMS Force 0.001415 0.000300 NO Maximum Displacement 0.165557 0.001800 NO RMS Displacement 0.036597 0.001200 NO Predicted change in Energy=-3.383933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048091 -0.065557 -0.129016 2 6 0 -0.052737 0.101372 1.431811 3 8 0 1.082956 0.116683 1.969723 4 8 0 -1.178203 0.222104 1.971669 5 6 0 -1.148011 -0.998104 -0.653612 6 8 0 -2.416991 -0.472406 -0.324097 7 1 0 -2.316355 -0.213718 0.626761 8 1 0 -1.087615 -1.086949 -1.743951 9 1 0 -0.995737 -2.006357 -0.228533 10 1 0 -0.164208 0.924293 -0.578048 11 7 0 1.337759 -0.537421 -0.481757 12 1 0 1.386855 -1.553719 -0.607728 13 1 0 1.739617 -0.095838 -1.311384 14 1 0 1.870757 -0.290201 0.392081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569736 0.000000 3 O 2.391063 1.256734 0.000000 4 O 2.402661 1.254072 2.263615 0.000000 5 C 1.534493 2.599512 3.619647 2.895154 0.000000 6 O 2.411488 3.000355 4.225903 2.699533 1.412533 7 H 2.395449 2.423088 3.669880 1.814967 1.902536 8 H 2.175286 3.545214 4.466708 3.940514 1.095619 9 H 2.162093 2.844031 3.696024 3.136912 1.104741 10 H 1.093122 2.174663 2.949371 2.832369 2.160831 11 N 1.505875 2.450159 2.550006 3.595308 2.533933 12 H 2.121994 2.995241 3.086397 4.048006 2.595449 13 H 2.143550 3.282764 3.352913 4.403770 3.095988 14 H 2.000996 2.221305 1.809734 3.471845 3.272241 6 7 8 9 10 6 O 0.000000 7 H 0.990544 0.000000 8 H 2.039826 2.809379 0.000000 9 H 2.093347 2.385187 1.774893 0.000000 10 H 2.662760 2.716316 2.501421 3.066319 0.000000 11 N 3.758621 3.832251 2.788827 2.768953 2.098043 12 H 3.964711 4.127145 2.762586 2.454672 2.923563 13 H 4.288815 4.496800 3.026988 3.507822 2.281008 14 H 4.350965 4.194381 3.734890 3.398109 2.560708 11 12 13 14 11 N 0.000000 12 H 1.025251 0.000000 13 H 1.022138 1.656801 0.000000 14 H 1.052995 1.682337 1.719525 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013347 0.569566 -0.375171 2 6 0 -0.718047 -0.790408 -0.031751 3 8 0 -1.959197 -0.716447 0.151155 4 8 0 0.021130 -1.802880 0.003099 5 6 0 1.344670 0.753027 0.315339 6 8 0 2.234329 -0.260876 -0.103895 7 1 0 1.687149 -1.084177 -0.041076 8 1 0 1.781756 1.722118 0.050386 9 1 0 1.194274 0.743739 1.409756 10 1 0 0.118629 0.620926 -1.459081 11 7 0 -1.005248 1.642778 -0.011841 12 1 0 -0.822749 2.050707 0.910888 13 1 0 -1.072954 2.406494 -0.687800 14 1 0 -1.899124 1.089256 0.046432 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5648540 2.4600507 1.5341331 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.7997175687 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.013347 0.569566 -0.375171 2 C 2 1.9255 1.100 -0.718047 -0.790408 -0.031751 3 O 3 1.7500 1.100 -1.959197 -0.716447 0.151155 4 O 4 1.7500 1.100 0.021130 -1.802880 0.003099 5 C 5 1.9255 1.100 1.344670 0.753027 0.315339 6 O 6 1.7500 1.100 2.234329 -0.260876 -0.103895 7 H 7 1.4430 1.100 1.687149 -1.084177 -0.041076 8 H 8 1.4430 1.100 1.781756 1.722118 0.050386 9 H 9 1.4430 1.100 1.194274 0.743739 1.409756 10 H 10 1.4430 1.100 0.118629 0.620926 -1.459081 11 N 11 1.8300 1.100 -1.005248 1.642778 -0.011841 12 H 12 1.4430 1.100 -0.822749 2.050707 0.910888 13 H 13 1.4430 1.100 -1.072954 2.406494 -0.687800 14 H 14 1.4430 1.100 -1.899124 1.089256 0.046432 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.93D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/385226/Gau-24209.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000846 0.000081 0.005417 Ang= 0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30128115. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4291248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 684. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1142 709. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-13 for 598 530. Error on total polarization charges = 0.00373 SCF Done: E(RB3LYP) = -398.961485508 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089729 0.002570532 -0.000164332 2 6 0.001104109 -0.000296979 -0.001085137 3 8 0.001740790 -0.000445600 -0.001115098 4 8 -0.002607253 -0.000472564 -0.000704146 5 6 -0.000006295 -0.001149473 0.000617276 6 8 0.001225435 0.000238178 0.001703364 7 1 -0.000269370 0.000133728 -0.001251234 8 1 -0.000212434 0.000177717 -0.000020668 9 1 -0.000239065 0.000132849 -0.000128088 10 1 -0.000835644 0.000016888 -0.000161938 11 7 -0.000897397 -0.001549788 0.002091067 12 1 0.000251647 0.000237861 -0.000019502 13 1 -0.000094088 0.000621362 0.000180838 14 1 0.000749835 -0.000214710 0.000057599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607253 RMS 0.000958266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003015286 RMS 0.000845910 Search for a local minimum. Step number 10 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -2.62D-04 DEPred=-3.38D-04 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 2.0673D+00 8.0200D-01 Trust test= 7.73D-01 RLast= 2.67D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00476 0.00804 0.02395 0.04172 Eigenvalues --- 0.04459 0.04936 0.05441 0.05589 0.05906 Eigenvalues --- 0.06437 0.07302 0.11363 0.13509 0.14268 Eigenvalues --- 0.15627 0.16045 0.16421 0.18030 0.20570 Eigenvalues --- 0.22332 0.27238 0.28109 0.29930 0.30516 Eigenvalues --- 0.31854 0.31904 0.31931 0.32040 0.37781 Eigenvalues --- 0.38251 0.44044 0.47657 0.56869 0.62300 Eigenvalues --- 0.99876 RFO step: Lambda=-1.84255083D-04 EMin= 1.72349067D-03 Quartic linear search produced a step of -0.14873. Iteration 1 RMS(Cart)= 0.01865175 RMS(Int)= 0.00031066 Iteration 2 RMS(Cart)= 0.00032951 RMS(Int)= 0.00001653 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96637 -0.00302 -0.00126 -0.00398 -0.00524 2.96113 R2 2.89977 -0.00039 -0.00062 0.00087 0.00025 2.90002 R3 2.06570 0.00017 0.00010 0.00010 0.00020 2.06590 R4 2.84569 -0.00025 -0.00089 0.00142 0.00053 2.84622 R5 2.37488 0.00110 -0.00012 0.00111 0.00099 2.37587 R6 2.36985 0.00199 0.00037 0.00308 0.00346 2.37331 R7 2.66930 -0.00061 0.00019 -0.00241 -0.00222 2.66708 R8 2.07042 -0.00001 -0.00001 -0.00006 -0.00007 2.07035 R9 2.08766 -0.00020 -0.00002 -0.00068 -0.00070 2.08696 R10 1.87186 -0.00118 0.00013 -0.00195 -0.00182 1.87004 R11 1.93744 -0.00022 -0.00009 -0.00049 -0.00059 1.93686 R12 1.93156 0.00009 -0.00014 0.00035 0.00021 1.93177 R13 1.98987 0.00037 -0.00264 0.00907 0.00643 1.99630 A1 1.98497 -0.00072 0.00059 -0.00875 -0.00820 1.97677 A2 1.88792 0.00068 0.00034 0.00512 0.00550 1.89342 A3 1.84311 -0.00113 -0.00234 -0.00527 -0.00764 1.83547 A4 1.91106 -0.00037 0.00106 -0.00083 0.00022 1.91128 A5 1.97051 0.00112 0.00031 -0.00063 -0.00040 1.97011 A6 1.86010 0.00049 -0.00010 0.01186 0.01177 1.87187 A7 2.00889 -0.00143 -0.00194 0.00137 -0.00059 2.00830 A8 2.02744 -0.00141 0.00010 -0.00391 -0.00382 2.02362 A9 2.24667 0.00285 0.00183 0.00274 0.00455 2.25122 A10 1.91561 -0.00171 -0.00172 0.00020 -0.00152 1.91410 A11 1.92836 0.00058 0.00042 -0.00011 0.00030 1.92866 A12 1.90107 0.00053 0.00080 0.00057 0.00137 1.90244 A13 1.88794 0.00040 0.00047 -0.00299 -0.00251 1.88543 A14 1.95382 0.00041 -0.00022 0.00126 0.00104 1.95487 A15 1.87687 -0.00015 0.00029 0.00106 0.00136 1.87823 A16 1.80273 0.00052 -0.00078 0.00337 0.00259 1.80531 A17 1.96434 0.00046 -0.00115 0.00661 0.00546 1.96980 A18 2.00047 -0.00081 0.00014 -0.00496 -0.00482 1.99564 A19 1.76998 0.00097 0.00284 -0.00261 0.00021 1.77019 A20 1.88567 0.00019 0.00021 -0.00070 -0.00049 1.88518 A21 1.88646 -0.00047 -0.00288 0.00800 0.00510 1.89157 A22 1.95318 -0.00033 0.00070 -0.00571 -0.00500 1.94817 D1 2.43548 0.00003 0.00625 -0.02792 -0.02163 2.41384 D2 -0.72490 0.00057 0.00594 -0.01793 -0.01196 -0.73686 D3 -1.72070 -0.00043 0.00825 -0.03106 -0.02281 -1.74352 D4 1.40211 0.00011 0.00793 -0.02107 -0.01315 1.38896 D5 0.26531 -0.00011 0.00717 -0.01772 -0.01058 0.25474 D6 -2.89506 0.00043 0.00686 -0.00774 -0.00091 -2.89597 D7 1.07454 0.00039 -0.00132 0.00846 0.00715 1.08168 D8 -3.12814 0.00016 -0.00155 0.00483 0.00328 -3.12486 D9 -1.07018 0.00064 -0.00046 0.00640 0.00594 -1.06424 D10 -1.03959 0.00028 -0.00294 0.00843 0.00548 -1.03411 D11 1.04092 0.00005 -0.00318 0.00480 0.00161 1.04253 D12 3.09888 0.00053 -0.00209 0.00637 0.00427 3.10315 D13 -3.10887 -0.00079 -0.00374 -0.00551 -0.00924 -3.11811 D14 -1.02836 -0.00102 -0.00397 -0.00914 -0.01311 -1.04147 D15 1.02960 -0.00055 -0.00288 -0.00757 -0.01045 1.01916 D16 1.71132 -0.00031 -0.01181 0.05266 0.04087 1.75219 D17 -2.40776 -0.00032 -0.01236 0.05319 0.04083 -2.36693 D18 -0.30036 -0.00050 -0.00955 0.04204 0.03250 -0.26787 D19 -0.46788 0.00069 -0.01109 0.06780 0.05672 -0.41115 D20 1.69623 0.00067 -0.01165 0.06833 0.05669 1.75292 D21 -2.47956 0.00050 -0.00883 0.05719 0.04835 -2.43121 D22 -2.56660 0.00016 -0.01252 0.06135 0.04882 -2.51779 D23 -0.40249 0.00014 -0.01308 0.06187 0.04878 -0.35372 D24 1.70490 -0.00003 -0.01026 0.05073 0.04045 1.74534 D25 -0.80112 0.00029 -0.00188 0.01125 0.00937 -0.79175 D26 -2.90627 0.00036 -0.00166 0.01310 0.01144 -2.89483 D27 1.31211 0.00005 -0.00219 0.01295 0.01075 1.32286 Item Value Threshold Converged? Maximum Force 0.003015 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.064201 0.001800 NO RMS Displacement 0.018671 0.001200 NO Predicted change in Energy=-1.033787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049347 -0.060549 -0.136088 2 6 0 -0.051832 0.105468 1.422053 3 8 0 1.084696 0.104721 1.959641 4 8 0 -1.180009 0.230609 1.959493 5 6 0 -1.147272 -1.003274 -0.646872 6 8 0 -2.415258 -0.478855 -0.316524 7 1 0 -2.310598 -0.201716 0.627677 8 1 0 -1.093753 -1.099706 -1.736892 9 1 0 -0.989165 -2.007072 -0.214407 10 1 0 -0.175011 0.926027 -0.589982 11 7 0 1.337706 -0.536726 -0.479368 12 1 0 1.382834 -1.547723 -0.641701 13 1 0 1.756595 -0.068110 -1.285546 14 1 0 1.860411 -0.318913 0.412435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566962 0.000000 3 O 2.388607 1.257258 0.000000 4 O 2.398881 1.255900 2.268202 0.000000 5 C 1.534624 2.590319 3.606002 2.883865 0.000000 6 O 2.409372 2.991633 4.215586 2.685038 1.411359 7 H 2.390925 2.414005 3.660062 1.799686 1.902708 8 H 2.175593 3.537934 4.456528 3.929432 1.095584 9 H 2.162947 2.831858 3.672472 3.125616 1.104370 10 H 1.093227 2.176413 2.960064 2.827269 2.161187 11 N 1.506154 2.441031 2.534607 3.588278 2.533938 12 H 2.125670 3.008387 3.096197 4.061630 2.588028 13 H 2.140733 3.260618 3.318517 4.386702 3.116870 14 H 2.003697 2.203657 1.781866 3.455361 3.261386 6 7 8 9 10 6 O 0.000000 7 H 0.989583 0.000000 8 H 2.036977 2.806828 0.000000 9 H 2.092753 2.390523 1.775447 0.000000 10 H 2.658416 2.704669 2.502615 3.067078 0.000000 11 N 3.756941 3.827258 2.794693 2.765221 2.107177 12 H 3.959005 4.130920 2.744749 2.453561 2.923866 13 H 4.302565 4.496702 3.064700 3.527904 2.281056 14 H 4.340312 4.178203 3.735817 3.370889 2.587983 11 12 13 14 11 N 0.000000 12 H 1.024940 0.000000 13 H 1.022249 1.656347 0.000000 14 H 1.056397 1.687974 1.719541 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019862 0.569952 -0.383586 2 6 0 -0.704524 -0.796021 -0.036125 3 8 0 -1.944437 -0.734990 0.162843 4 8 0 0.052420 -1.797679 -0.004470 5 6 0 1.329931 0.767429 0.319359 6 8 0 2.233222 -0.234021 -0.096689 7 1 0 1.694635 -1.062934 -0.050858 8 1 0 1.759516 1.741002 0.058749 9 1 0 1.171599 0.753764 1.412236 10 1 0 0.121478 0.621284 -1.466421 11 7 0 -1.031710 1.622889 -0.014823 12 1 0 -0.836453 2.063270 0.889855 13 1 0 -1.140958 2.364163 -0.710216 14 1 0 -1.910759 1.044586 0.079052 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5814682 2.4673953 1.5417200 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.2263654998 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.019862 0.569952 -0.383586 2 C 2 1.9255 1.100 -0.704524 -0.796021 -0.036125 3 O 3 1.7500 1.100 -1.944437 -0.734990 0.162843 4 O 4 1.7500 1.100 0.052420 -1.797679 -0.004470 5 C 5 1.9255 1.100 1.329931 0.767429 0.319359 6 O 6 1.7500 1.100 2.233222 -0.234021 -0.096689 7 H 7 1.4430 1.100 1.694635 -1.062934 -0.050858 8 H 8 1.4430 1.100 1.759516 1.741002 0.058749 9 H 9 1.4430 1.100 1.171599 0.753764 1.412236 10 H 10 1.4430 1.100 0.121478 0.621284 -1.466421 11 N 11 1.8300 1.100 -1.031710 1.622889 -0.014823 12 H 12 1.4430 1.100 -0.836453 2.063270 0.889855 13 H 13 1.4430 1.100 -1.140958 2.364163 -0.710216 14 H 14 1.4430 1.100 -1.910759 1.044586 0.079052 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.92D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/385226/Gau-24209.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000445 -0.000022 -0.007010 Ang= 0.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30095104. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4198467. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 63. Iteration 1 A*A^-1 deviation from orthogonality is 7.70D-15 for 1006 227. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 157. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-12 for 572 526. Error on total polarization charges = 0.00369 SCF Done: E(RB3LYP) = -398.961599447 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000778715 0.000985488 0.000359416 2 6 -0.001236025 -0.000369717 -0.000382655 3 8 0.000474667 -0.000049027 0.000361284 4 8 0.000417528 0.000121029 -0.000013599 5 6 -0.000178209 -0.000614268 -0.000113845 6 8 0.000083907 0.000254278 0.000385484 7 1 -0.000071142 -0.000056591 -0.000237361 8 1 0.000115776 -0.000024327 -0.000052037 9 1 -0.000115593 0.000006279 -0.000019289 10 1 -0.000060941 -0.000317140 -0.000335234 11 7 0.000033362 -0.000079757 0.000569642 12 1 -0.000031099 0.000102267 0.000027506 13 1 0.000015732 0.000154072 0.000116461 14 1 -0.000226678 -0.000112586 -0.000665772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236025 RMS 0.000375060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709800 RMS 0.000192537 Search for a local minimum. Step number 11 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.14D-04 DEPred=-1.03D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 2.0673D+00 4.4872D-01 Trust test= 1.10D+00 RLast= 1.50D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00154 0.00461 0.00804 0.02422 0.04087 Eigenvalues --- 0.04580 0.04945 0.05305 0.05600 0.05902 Eigenvalues --- 0.06426 0.07335 0.11348 0.13477 0.14342 Eigenvalues --- 0.15686 0.16057 0.16542 0.17788 0.20623 Eigenvalues --- 0.22719 0.27278 0.27855 0.30262 0.31307 Eigenvalues --- 0.31894 0.31906 0.31976 0.32066 0.37975 Eigenvalues --- 0.39117 0.44031 0.47915 0.57024 0.62797 Eigenvalues --- 0.99085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-5.15850640D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06517 -0.06517 Iteration 1 RMS(Cart)= 0.01088999 RMS(Int)= 0.00007514 Iteration 2 RMS(Cart)= 0.00007902 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96113 -0.00006 -0.00034 -0.00055 -0.00090 2.96023 R2 2.90002 0.00040 0.00002 0.00167 0.00169 2.90171 R3 2.06590 -0.00014 0.00001 -0.00052 -0.00050 2.06540 R4 2.84622 -0.00024 0.00003 -0.00036 -0.00033 2.84589 R5 2.37587 0.00059 0.00006 0.00085 0.00091 2.37679 R6 2.37331 -0.00038 0.00023 -0.00081 -0.00058 2.37273 R7 2.66708 0.00010 -0.00014 0.00008 -0.00006 2.66702 R8 2.07035 0.00005 0.00000 0.00020 0.00019 2.07055 R9 2.08696 -0.00003 -0.00005 -0.00015 -0.00019 2.08676 R10 1.87004 -0.00023 -0.00012 -0.00069 -0.00080 1.86924 R11 1.93686 -0.00011 -0.00004 -0.00047 -0.00050 1.93635 R12 1.93177 0.00000 0.00001 0.00004 0.00006 1.93183 R13 1.99630 -0.00071 0.00042 -0.00085 -0.00043 1.99587 A1 1.97677 -0.00036 -0.00053 -0.00448 -0.00501 1.97176 A2 1.89342 0.00024 0.00036 0.00471 0.00507 1.89849 A3 1.83547 0.00022 -0.00050 0.00218 0.00168 1.83714 A4 1.91128 -0.00002 0.00001 -0.00184 -0.00182 1.90946 A5 1.97011 0.00008 -0.00003 -0.00023 -0.00027 1.96985 A6 1.87187 -0.00014 0.00077 0.00022 0.00098 1.87285 A7 2.00830 0.00001 -0.00004 0.00078 0.00074 2.00904 A8 2.02362 0.00023 -0.00025 0.00007 -0.00018 2.02344 A9 2.25122 -0.00024 0.00030 -0.00084 -0.00055 2.25067 A10 1.91410 -0.00040 -0.00010 -0.00218 -0.00228 1.91181 A11 1.92866 -0.00001 0.00002 -0.00016 -0.00014 1.92852 A12 1.90244 0.00023 0.00009 0.00127 0.00136 1.90380 A13 1.88543 0.00021 -0.00016 0.00127 0.00111 1.88653 A14 1.95487 0.00004 0.00007 -0.00043 -0.00036 1.95450 A15 1.87823 -0.00005 0.00009 0.00027 0.00036 1.87858 A16 1.80531 0.00007 0.00017 0.00155 0.00172 1.80703 A17 1.96980 0.00000 0.00036 0.00124 0.00160 1.97140 A18 1.99564 -0.00015 -0.00031 -0.00182 -0.00214 1.99351 A19 1.77019 0.00018 0.00001 -0.00011 -0.00010 1.77010 A20 1.88518 0.00010 -0.00003 0.00077 0.00074 1.88592 A21 1.89157 -0.00002 0.00033 0.00213 0.00246 1.89403 A22 1.94817 -0.00011 -0.00033 -0.00214 -0.00247 1.94570 D1 2.41384 -0.00001 -0.00141 -0.01894 -0.02034 2.39350 D2 -0.73686 -0.00005 -0.00078 -0.01773 -0.01851 -0.75537 D3 -1.74352 -0.00010 -0.00149 -0.02088 -0.02237 -1.76589 D4 1.38896 -0.00014 -0.00086 -0.01967 -0.02054 1.36842 D5 0.25474 -0.00004 -0.00069 -0.01743 -0.01811 0.23662 D6 -2.89597 -0.00009 -0.00006 -0.01622 -0.01628 -2.91225 D7 1.08168 -0.00002 0.00047 0.00680 0.00726 1.08895 D8 -3.12486 -0.00002 0.00021 0.00690 0.00712 -3.11775 D9 -1.06424 0.00004 0.00039 0.00791 0.00830 -1.05594 D10 -1.03411 -0.00008 0.00036 0.00510 0.00546 -1.02865 D11 1.04253 -0.00008 0.00011 0.00521 0.00531 1.04784 D12 3.10315 -0.00001 0.00028 0.00622 0.00649 3.10964 D13 -3.11811 0.00006 -0.00060 0.00623 0.00563 -3.11247 D14 -1.04147 0.00006 -0.00085 0.00634 0.00548 -1.03598 D15 1.01916 0.00013 -0.00068 0.00734 0.00667 1.02582 D16 1.75219 -0.00015 0.00266 0.01374 0.01640 1.76859 D17 -2.36693 -0.00014 0.00266 0.01434 0.01699 -2.34993 D18 -0.26787 -0.00022 0.00212 0.01078 0.01290 -0.25497 D19 -0.41115 0.00010 0.00370 0.01795 0.02165 -0.38950 D20 1.75292 0.00011 0.00369 0.01855 0.02224 1.77516 D21 -2.43121 0.00002 0.00315 0.01499 0.01814 -2.41307 D22 -2.51779 0.00017 0.00318 0.02023 0.02342 -2.49437 D23 -0.35372 0.00018 0.00318 0.02083 0.02401 -0.32971 D24 1.74534 0.00009 0.00264 0.01728 0.01991 1.76525 D25 -0.79175 -0.00006 0.00061 0.00089 0.00150 -0.79025 D26 -2.89483 0.00006 0.00075 0.00160 0.00234 -2.89249 D27 1.32286 -0.00003 0.00070 0.00071 0.00141 1.32428 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.037420 0.001800 NO RMS Displacement 0.010889 0.001200 NO Predicted change in Energy=-1.200897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048933 -0.059727 -0.136878 2 6 0 -0.053211 0.104821 1.420938 3 8 0 1.081621 0.084920 1.962853 4 8 0 -1.180704 0.245970 1.955119 5 6 0 -1.145963 -1.007764 -0.642412 6 8 0 -2.413421 -0.479521 -0.316302 7 1 0 -2.309900 -0.193718 0.624992 8 1 0 -1.090852 -1.112046 -1.731731 9 1 0 -0.989390 -2.008322 -0.202211 10 1 0 -0.179739 0.923985 -0.594879 11 7 0 1.338387 -0.533511 -0.481620 12 1 0 1.383459 -1.541413 -0.660669 13 1 0 1.760511 -0.051064 -1.277930 14 1 0 1.858131 -0.328427 0.414649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566488 0.000000 3 O 2.389131 1.257741 0.000000 4 O 2.398084 1.255593 2.268063 0.000000 5 C 1.535517 2.586380 3.597707 2.884480 0.000000 6 O 2.408157 2.988318 4.210518 2.684265 1.411325 7 H 2.389638 2.411494 3.656491 1.799347 1.903610 8 H 2.176356 3.535080 4.449980 3.930032 1.095687 9 H 2.164660 2.824255 3.654894 3.126101 1.104268 10 H 1.092960 2.179577 2.972718 2.822078 2.160441 11 N 1.505980 2.442076 2.534528 3.590418 2.534317 12 H 2.126381 3.017812 3.101441 4.075784 2.585167 13 H 2.139197 3.255423 3.313919 4.380819 3.125180 14 H 2.003316 2.203077 1.780662 3.455068 3.256295 6 7 8 9 10 6 O 0.000000 7 H 0.989158 0.000000 8 H 2.037822 2.807766 0.000000 9 H 2.092393 2.391819 1.775680 0.000000 10 H 2.652691 2.697208 2.503594 3.067270 0.000000 11 N 3.755836 3.827537 2.792612 2.769780 2.107564 12 H 3.957587 4.136436 2.730154 2.461423 2.919948 13 H 4.304650 4.495520 3.076018 3.542596 2.276367 14 H 4.336274 4.175508 3.730617 3.363174 2.596265 11 12 13 14 11 N 0.000000 12 H 1.024673 0.000000 13 H 1.022279 1.656598 0.000000 14 H 1.056168 1.689070 1.717931 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021446 0.569821 -0.385915 2 6 0 -0.700207 -0.798198 -0.037069 3 8 0 -1.937949 -0.740219 0.178674 4 8 0 0.058250 -1.798659 -0.018820 5 6 0 1.324013 0.770170 0.326415 6 8 0 2.232296 -0.225916 -0.091521 7 1 0 1.697281 -1.057096 -0.055030 8 1 0 1.750382 1.747234 0.073267 9 1 0 1.160985 0.749074 1.418378 10 1 0 0.128808 0.622348 -1.467223 11 7 0 -1.037678 1.620410 -0.023267 12 1 0 -0.839267 2.075769 0.872968 13 1 0 -1.157254 2.349708 -0.729580 14 1 0 -1.912122 1.037676 0.082841 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5753434 2.4717181 1.5439502 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.2816720613 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.021446 0.569821 -0.385915 2 C 2 1.9255 1.100 -0.700207 -0.798198 -0.037069 3 O 3 1.7500 1.100 -1.937949 -0.740219 0.178674 4 O 4 1.7500 1.100 0.058250 -1.798659 -0.018820 5 C 5 1.9255 1.100 1.324013 0.770170 0.326415 6 O 6 1.7500 1.100 2.232296 -0.225916 -0.091521 7 H 7 1.4430 1.100 1.697281 -1.057096 -0.055030 8 H 8 1.4430 1.100 1.750382 1.747234 0.073267 9 H 9 1.4430 1.100 1.160985 0.749074 1.418378 10 H 10 1.4430 1.100 0.128808 0.622348 -1.467223 11 N 11 1.8300 1.100 -1.037678 1.620410 -0.023267 12 H 12 1.4430 1.100 -0.839267 2.075769 0.872968 13 H 13 1.4430 1.100 -1.157254 2.349708 -0.729580 14 H 14 1.4430 1.100 -1.912122 1.037676 0.082841 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.91D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/385226/Gau-24209.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000074 0.000147 -0.001733 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30092571. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4191372. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 160. Iteration 1 A*A^-1 deviation from orthogonality is 5.04D-15 for 1007 226. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-11 for 601 526. Error on total polarization charges = 0.00368 SCF Done: E(RB3LYP) = -398.961612971 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348292 0.000271004 0.000147603 2 6 -0.000240049 -0.000071141 -0.000170589 3 8 0.000119085 0.000069921 0.000062913 4 8 0.000086116 0.000030459 0.000089686 5 6 -0.000111521 -0.000169072 0.000023322 6 8 -0.000228121 0.000058525 -0.000218909 7 1 0.000072949 -0.000038398 0.000045559 8 1 -0.000005866 0.000025507 0.000020520 9 1 0.000023984 0.000041246 -0.000046294 10 1 -0.000070487 -0.000157872 -0.000134564 11 7 0.000059984 0.000324653 0.000370081 12 1 0.000054307 -0.000053572 0.000087769 13 1 0.000028274 -0.000018506 0.000054817 14 1 -0.000136948 -0.000312753 -0.000331916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370081 RMS 0.000157771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423288 RMS 0.000102292 Search for a local minimum. Step number 12 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.35D-05 DEPred=-1.20D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.93D-02 DXNew= 2.0673D+00 2.3801D-01 Trust test= 1.13D+00 RLast= 7.93D-02 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00556 0.00921 0.02402 0.04184 Eigenvalues --- 0.04548 0.04942 0.05258 0.05701 0.05958 Eigenvalues --- 0.06450 0.07324 0.11324 0.13382 0.14253 Eigenvalues --- 0.15614 0.16056 0.16541 0.17685 0.20687 Eigenvalues --- 0.22997 0.27254 0.27552 0.30312 0.31026 Eigenvalues --- 0.31850 0.31896 0.31964 0.32070 0.38053 Eigenvalues --- 0.40791 0.44390 0.47701 0.57180 0.62984 Eigenvalues --- 0.98698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.53582756D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01953 0.04747 -0.06700 Iteration 1 RMS(Cart)= 0.00777281 RMS(Int)= 0.00006246 Iteration 2 RMS(Cart)= 0.00006454 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96023 -0.00001 -0.00037 0.00037 0.00000 2.96023 R2 2.90171 0.00029 0.00005 0.00178 0.00183 2.90354 R3 2.06540 -0.00008 0.00000 -0.00035 -0.00034 2.06505 R4 2.84589 -0.00003 0.00003 -0.00014 -0.00012 2.84577 R5 2.37679 0.00015 0.00008 0.00050 0.00058 2.37737 R6 2.37273 -0.00005 0.00022 -0.00051 -0.00029 2.37244 R7 2.66702 0.00011 -0.00015 0.00030 0.00015 2.66717 R8 2.07055 -0.00003 0.00000 -0.00003 -0.00003 2.07051 R9 2.08676 -0.00005 -0.00005 -0.00010 -0.00016 2.08661 R10 1.86924 0.00006 -0.00014 0.00001 -0.00012 1.86911 R11 1.93635 0.00003 -0.00005 0.00022 0.00017 1.93653 R12 1.93183 -0.00002 0.00002 0.00017 0.00019 1.93202 R13 1.99587 -0.00042 0.00042 -0.00118 -0.00076 1.99511 A1 1.97176 0.00015 -0.00065 0.00013 -0.00052 1.97124 A2 1.89849 0.00005 0.00047 0.00219 0.00266 1.90115 A3 1.83714 -0.00013 -0.00048 0.00010 -0.00038 1.83676 A4 1.90946 -0.00012 -0.00002 -0.00200 -0.00202 1.90744 A5 1.96985 -0.00001 -0.00003 -0.00032 -0.00036 1.96949 A6 1.87285 0.00007 0.00081 0.00009 0.00089 1.87374 A7 2.00904 -0.00011 -0.00002 -0.00036 -0.00039 2.00865 A8 2.02344 0.00022 -0.00026 0.00156 0.00130 2.02474 A9 2.25067 -0.00011 0.00029 -0.00120 -0.00091 2.24976 A10 1.91181 0.00017 -0.00015 0.00049 0.00034 1.91215 A11 1.92852 -0.00007 0.00002 -0.00078 -0.00076 1.92776 A12 1.90380 -0.00003 0.00012 0.00054 0.00066 1.90446 A13 1.88653 -0.00008 -0.00015 -0.00056 -0.00071 1.88583 A14 1.95450 -0.00002 0.00006 0.00047 0.00053 1.95504 A15 1.87858 0.00002 0.00010 -0.00021 -0.00011 1.87847 A16 1.80703 -0.00017 0.00021 -0.00085 -0.00064 1.80639 A17 1.97140 0.00001 0.00040 0.00017 0.00057 1.97197 A18 1.99351 0.00001 -0.00036 -0.00021 -0.00057 1.99294 A19 1.77010 0.00018 0.00001 0.00055 0.00056 1.77066 A20 1.88592 -0.00001 -0.00002 0.00042 0.00040 1.88632 A21 1.89403 -0.00017 0.00039 -0.00095 -0.00056 1.89347 A22 1.94570 -0.00004 -0.00038 -0.00006 -0.00044 1.94526 D1 2.39350 0.00005 -0.00185 -0.00166 -0.00350 2.39000 D2 -0.75537 0.00000 -0.00116 -0.00215 -0.00331 -0.75868 D3 -1.76589 0.00003 -0.00197 -0.00257 -0.00453 -1.77042 D4 1.36842 -0.00003 -0.00128 -0.00306 -0.00434 1.36408 D5 0.23662 0.00006 -0.00106 -0.00141 -0.00248 0.23415 D6 -2.91225 0.00001 -0.00038 -0.00190 -0.00229 -2.91453 D7 1.08895 0.00008 0.00062 -0.00056 0.00006 1.08901 D8 -3.11775 0.00005 0.00036 -0.00142 -0.00106 -3.11881 D9 -1.05594 0.00001 0.00056 -0.00181 -0.00125 -1.05719 D10 -1.02865 0.00001 0.00047 -0.00202 -0.00155 -1.03020 D11 1.04784 -0.00002 0.00021 -0.00288 -0.00267 1.04517 D12 3.10964 -0.00006 0.00041 -0.00327 -0.00286 3.10679 D13 -3.11247 0.00000 -0.00051 -0.00056 -0.00107 -3.11354 D14 -1.03598 -0.00003 -0.00077 -0.00142 -0.00219 -1.03817 D15 1.02582 -0.00006 -0.00057 -0.00181 -0.00238 1.02345 D16 1.76859 0.00002 0.00306 0.01633 0.01939 1.78798 D17 -2.34993 0.00003 0.00307 0.01687 0.01994 -2.32999 D18 -0.25497 0.00011 0.00243 0.01705 0.01948 -0.23549 D19 -0.38950 -0.00007 0.00422 0.01629 0.02051 -0.36899 D20 1.77516 -0.00006 0.00423 0.01683 0.02106 1.79622 D21 -2.41307 0.00002 0.00359 0.01701 0.02061 -2.39246 D22 -2.49437 0.00004 0.00373 0.01892 0.02265 -2.47172 D23 -0.32971 0.00005 0.00374 0.01946 0.02320 -0.30651 D24 1.76525 0.00013 0.00310 0.01965 0.02274 1.78800 D25 -0.79025 -0.00006 0.00066 -0.00143 -0.00078 -0.79102 D26 -2.89249 -0.00003 0.00081 -0.00044 0.00037 -2.89212 D27 1.32428 0.00001 0.00075 -0.00010 0.00064 1.32492 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.031705 0.001800 NO RMS Displacement 0.007772 0.001200 NO Predicted change in Energy=-4.494190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048895 -0.058892 -0.137802 2 6 0 -0.052845 0.108583 1.419701 3 8 0 1.082392 0.086789 1.961413 4 8 0 -1.179180 0.253429 1.954978 5 6 0 -1.146094 -1.009664 -0.640769 6 8 0 -2.414092 -0.482192 -0.315174 7 1 0 -2.310058 -0.195044 0.625585 8 1 0 -1.091695 -1.114937 -1.730012 9 1 0 -0.988123 -2.009603 -0.199869 10 1 0 -0.181715 0.922306 -0.600158 11 7 0 1.338420 -0.533349 -0.481369 12 1 0 1.380775 -1.538524 -0.676233 13 1 0 1.767421 -0.039515 -1.267082 14 1 0 1.853686 -0.345205 0.420710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566487 0.000000 3 O 2.389087 1.258050 0.000000 4 O 2.398920 1.255441 2.267712 0.000000 5 C 1.536486 2.586737 3.597181 2.886936 0.000000 6 O 2.409315 2.989030 4.210937 2.686957 1.411403 7 H 2.390430 2.412017 3.656855 1.802027 1.903174 8 H 2.176648 3.535096 4.449429 3.931822 1.095669 9 H 2.165935 2.825680 3.654180 3.130684 1.104186 10 H 1.092778 2.181418 2.976189 2.823306 2.159672 11 N 1.505919 2.441672 2.533239 3.590698 2.534777 12 H 2.126776 3.026742 3.112531 4.085062 2.581862 13 H 2.138844 3.248708 3.302786 4.376065 3.134011 14 H 2.003429 2.199720 1.776310 3.451176 3.250680 6 7 8 9 10 6 O 0.000000 7 H 0.989092 0.000000 8 H 2.037367 2.807035 0.000000 9 H 2.092766 2.391968 1.775526 0.000000 10 H 2.652799 2.698289 2.500999 3.067021 0.000000 11 N 3.756539 3.827687 2.793352 2.769724 2.108044 12 H 3.955656 4.137864 2.720842 2.461811 2.915964 13 H 4.311281 4.498023 3.089560 3.551509 2.273547 14 H 4.332923 4.171485 3.727380 3.351301 2.606072 11 12 13 14 11 N 0.000000 12 H 1.024765 0.000000 13 H 1.022379 1.656994 0.000000 14 H 1.055766 1.688472 1.717420 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021287 0.569759 -0.387059 2 6 0 -0.700397 -0.797913 -0.037540 3 8 0 -1.937838 -0.738492 0.181312 4 8 0 0.055889 -1.799862 -0.021332 5 6 0 1.324567 0.769915 0.326666 6 8 0 2.233075 -0.226679 -0.089835 7 1 0 1.697572 -1.057429 -0.052483 8 1 0 1.751491 1.746325 0.072011 9 1 0 1.161213 0.750868 1.418535 10 1 0 0.131708 0.623612 -1.467733 11 7 0 -1.037359 1.620359 -0.024254 12 1 0 -0.829189 2.088870 0.863048 13 1 0 -1.170170 2.339173 -0.739047 14 1 0 -1.907416 1.035780 0.101887 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5740437 2.4707059 1.5435706 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.2425325352 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.021287 0.569759 -0.387059 2 C 2 1.9255 1.100 -0.700397 -0.797913 -0.037540 3 O 3 1.7500 1.100 -1.937838 -0.738492 0.181312 4 O 4 1.7500 1.100 0.055889 -1.799862 -0.021332 5 C 5 1.9255 1.100 1.324567 0.769915 0.326666 6 O 6 1.7500 1.100 2.233075 -0.226679 -0.089835 7 H 7 1.4430 1.100 1.697572 -1.057429 -0.052483 8 H 8 1.4430 1.100 1.751491 1.746325 0.072011 9 H 9 1.4430 1.100 1.161213 0.750868 1.418535 10 H 10 1.4430 1.100 0.131708 0.623612 -1.467733 11 N 11 1.8300 1.100 -1.037359 1.620359 -0.024254 12 H 12 1.4430 1.100 -0.829189 2.088870 0.863048 13 H 13 1.4430 1.100 -1.170170 2.339173 -0.739047 14 H 14 1.4430 1.100 -1.907416 1.035780 0.101887 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.91D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/385226/Gau-24209.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000274 -0.000139 0.000217 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30097669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4205568. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 1036 495. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 4.83D-11 for 602 527. Error on total polarization charges = 0.00368 SCF Done: E(RB3LYP) = -398.961610825 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053040 -0.000062894 0.000032297 2 6 0.000066214 0.000139940 0.000088163 3 8 -0.000063467 -0.000164223 0.000011808 4 8 -0.000098027 -0.000023351 -0.000181448 5 6 0.000083226 0.000007440 -0.000104288 6 8 0.000027428 0.000019746 0.000012020 7 1 -0.000051028 0.000067036 0.000070811 8 1 0.000048032 -0.000001603 0.000014206 9 1 0.000004117 0.000062870 0.000035274 10 1 -0.000035524 0.000000592 0.000050429 11 7 -0.000118821 -0.000416334 -0.000130093 12 1 -0.000004212 0.000048260 -0.000085675 13 1 0.000071371 -0.000110712 0.000190677 14 1 0.000123730 0.000433232 -0.000004182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433232 RMS 0.000122216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290998 RMS 0.000101540 Search for a local minimum. Step number 13 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= 2.15D-06 DEPred=-4.49D-06 R=-4.78D-01 Trust test=-4.78D-01 RLast= 6.44D-02 DXMaxT set to 6.15D-01 ITU= -1 1 1 1 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00114 0.00578 0.01098 0.02364 0.03840 Eigenvalues --- 0.04487 0.04925 0.05136 0.05869 0.06082 Eigenvalues --- 0.06763 0.07712 0.11370 0.13387 0.14206 Eigenvalues --- 0.15921 0.16043 0.16567 0.17564 0.20689 Eigenvalues --- 0.23139 0.27187 0.27461 0.30218 0.30598 Eigenvalues --- 0.31817 0.31895 0.31968 0.32198 0.37723 Eigenvalues --- 0.40335 0.45690 0.47602 0.57240 0.62993 Eigenvalues --- 0.98149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.68171914D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.42469 0.64078 -0.07051 0.00504 Iteration 1 RMS(Cart)= 0.00484400 RMS(Int)= 0.00002438 Iteration 2 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96023 -0.00008 -0.00003 -0.00020 -0.00023 2.96000 R2 2.90354 -0.00018 -0.00094 0.00036 -0.00058 2.90296 R3 2.06505 -0.00002 0.00016 -0.00014 0.00003 2.06508 R4 2.84577 0.00007 0.00004 0.00007 0.00011 2.84588 R5 2.37737 -0.00004 -0.00028 0.00003 -0.00025 2.37712 R6 2.37244 0.00000 0.00011 0.00004 0.00015 2.37259 R7 2.66717 0.00007 -0.00008 0.00024 0.00016 2.66732 R8 2.07051 -0.00002 0.00003 -0.00008 -0.00005 2.07046 R9 2.08661 -0.00004 0.00008 -0.00017 -0.00009 2.08652 R10 1.86911 0.00010 0.00003 0.00008 0.00010 1.86922 R11 1.93653 -0.00004 -0.00013 0.00010 -0.00003 1.93650 R12 1.93202 -0.00015 -0.00011 -0.00015 -0.00025 1.93176 R13 1.99511 0.00012 0.00038 -0.00072 -0.00035 1.99476 A1 1.97124 -0.00022 0.00001 -0.00014 -0.00012 1.97112 A2 1.90115 0.00005 -0.00123 0.00079 -0.00044 1.90071 A3 1.83676 0.00013 0.00037 -0.00003 0.00034 1.83710 A4 1.90744 0.00002 0.00104 -0.00094 0.00010 1.90754 A5 1.96949 0.00009 0.00019 -0.00002 0.00017 1.96966 A6 1.87374 -0.00006 -0.00051 0.00044 -0.00007 1.87367 A7 2.00865 0.00014 0.00028 -0.00001 0.00027 2.00892 A8 2.02474 -0.00029 -0.00074 0.00001 -0.00073 2.02401 A9 2.24976 0.00015 0.00046 0.00000 0.00047 2.25023 A10 1.91215 -0.00011 -0.00034 0.00024 -0.00010 1.91206 A11 1.92776 0.00002 0.00043 -0.00017 0.00026 1.92801 A12 1.90446 -0.00002 -0.00030 -0.00014 -0.00044 1.90402 A13 1.88583 0.00007 0.00049 -0.00027 0.00022 1.88605 A14 1.95504 0.00003 -0.00034 0.00024 -0.00009 1.95494 A15 1.87847 0.00002 0.00008 0.00009 0.00017 1.87864 A16 1.80639 0.00011 0.00047 -0.00034 0.00013 1.80652 A17 1.97197 0.00005 -0.00025 0.00018 -0.00007 1.97190 A18 1.99294 0.00010 0.00021 0.00021 0.00043 1.99336 A19 1.77066 -0.00008 -0.00033 0.00085 0.00052 1.77118 A20 1.88632 -0.00008 -0.00018 -0.00013 -0.00031 1.88600 A21 1.89347 0.00018 0.00046 -0.00030 0.00016 1.89363 A22 1.94526 -0.00017 0.00012 -0.00083 -0.00071 1.94455 D1 2.39000 -0.00007 0.00079 0.00066 0.00145 2.39145 D2 -0.75868 0.00007 0.00075 0.00120 0.00195 -0.75673 D3 -1.77042 -0.00016 0.00126 -0.00007 0.00119 -1.76923 D4 1.36408 -0.00002 0.00122 0.00047 0.00169 1.36577 D5 0.23415 -0.00014 0.00029 0.00079 0.00108 0.23523 D6 -2.91453 0.00001 0.00025 0.00133 0.00158 -2.91295 D7 1.08901 -0.00008 0.00041 0.00019 0.00060 1.08960 D8 -3.11881 -0.00005 0.00106 -0.00009 0.00097 -3.11784 D9 -1.05719 -0.00003 0.00123 -0.00017 0.00106 -1.05613 D10 -1.03020 -0.00001 0.00122 -0.00006 0.00116 -1.02904 D11 1.04517 0.00003 0.00188 -0.00034 0.00153 1.04670 D12 3.10679 0.00004 0.00205 -0.00042 0.00163 3.10841 D13 -3.11354 0.00000 0.00103 0.00004 0.00107 -3.11247 D14 -1.03817 0.00003 0.00169 -0.00025 0.00144 -1.03673 D15 1.02345 0.00004 0.00186 -0.00032 0.00153 1.02498 D16 1.78798 -0.00008 -0.01029 -0.00201 -0.01230 1.77568 D17 -2.32999 -0.00006 -0.01056 -0.00187 -0.01244 -2.34243 D18 -0.23549 -0.00026 -0.01053 -0.00223 -0.01275 -0.24824 D19 -0.36899 0.00006 -0.01067 -0.00181 -0.01248 -0.38147 D20 1.79622 0.00007 -0.01095 -0.00167 -0.01262 1.78360 D21 -2.39246 -0.00013 -0.01091 -0.00202 -0.01294 -2.40539 D22 -2.47172 0.00002 -0.01174 -0.00093 -0.01267 -2.48439 D23 -0.30651 0.00003 -0.01202 -0.00078 -0.01281 -0.31931 D24 1.78800 -0.00017 -0.01199 -0.00114 -0.01312 1.77488 D25 -0.79102 0.00003 0.00050 -0.00127 -0.00077 -0.79179 D26 -2.89212 0.00003 -0.00012 -0.00104 -0.00116 -2.89328 D27 1.32492 -0.00005 -0.00033 -0.00113 -0.00146 1.32346 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.019728 0.001800 NO RMS Displacement 0.004844 0.001200 NO Predicted change in Energy=-3.733332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048716 -0.059062 -0.137128 2 6 0 -0.053111 0.106252 1.420484 3 8 0 1.081778 0.084780 1.962623 4 8 0 -1.180191 0.248739 1.955013 5 6 0 -1.146095 -1.008383 -0.641506 6 8 0 -2.413914 -0.480109 -0.316152 7 1 0 -2.310512 -0.194488 0.625199 8 1 0 -1.091086 -1.113209 -1.730734 9 1 0 -0.989036 -2.008498 -0.200793 10 1 0 -0.181135 0.923024 -0.597744 11 7 0 1.338548 -0.533317 -0.481432 12 1 0 1.382714 -1.540243 -0.666539 13 1 0 1.763458 -0.046538 -1.273570 14 1 0 1.857293 -0.334765 0.416197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566366 0.000000 3 O 2.389072 1.257915 0.000000 4 O 2.398340 1.255521 2.267917 0.000000 5 C 1.536180 2.586277 3.597209 2.885036 0.000000 6 O 2.409043 2.988831 4.210912 2.685420 1.411486 7 H 2.390650 2.412216 3.657093 1.800690 1.903374 8 H 2.176542 3.534777 4.449427 3.930340 1.095642 9 H 2.165306 2.824298 3.653827 3.127164 1.104139 10 H 1.092792 2.180998 2.975413 2.823003 2.159490 11 N 1.505977 2.441935 2.534044 3.590533 2.534712 12 H 2.126773 3.021292 3.105439 4.079396 2.584256 13 H 2.139073 3.252875 3.309816 4.379042 3.128921 14 H 2.003759 2.202892 1.780133 3.454670 3.254664 6 7 8 9 10 6 O 0.000000 7 H 0.989147 0.000000 8 H 2.037579 2.807395 0.000000 9 H 2.092739 2.391484 1.775577 0.000000 10 H 2.652052 2.697901 2.501583 3.066609 0.000000 11 N 3.756477 3.828196 2.792875 2.769939 2.108055 12 H 3.957403 4.137580 2.726638 2.461987 2.918568 13 H 4.307559 4.497160 3.081429 3.546316 2.275573 14 H 4.335974 4.175400 3.729373 3.359114 2.601019 11 12 13 14 11 N 0.000000 12 H 1.024751 0.000000 13 H 1.022245 1.656686 0.000000 14 H 1.055584 1.688407 1.716740 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021822 0.569801 -0.386585 2 6 0 -0.699924 -0.798354 -0.037541 3 8 0 -1.937529 -0.740429 0.180008 4 8 0 0.058182 -1.799005 -0.019995 5 6 0 1.323757 0.770317 0.326899 6 8 0 2.232955 -0.225215 -0.090915 7 1 0 1.698372 -1.056625 -0.053605 8 1 0 1.749843 1.747415 0.073598 9 1 0 1.160263 0.749488 1.418668 10 1 0 0.130971 0.623670 -1.467301 11 7 0 -1.038424 1.619967 -0.023762 12 1 0 -0.836782 2.080398 0.869243 13 1 0 -1.163377 2.345288 -0.733185 14 1 0 -1.911247 1.037208 0.089501 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5747882 2.4710390 1.5437540 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.2571139152 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.021822 0.569801 -0.386585 2 C 2 1.9255 1.100 -0.699924 -0.798354 -0.037541 3 O 3 1.7500 1.100 -1.937529 -0.740429 0.180008 4 O 4 1.7500 1.100 0.058182 -1.799005 -0.019995 5 C 5 1.9255 1.100 1.323757 0.770317 0.326899 6 O 6 1.7500 1.100 2.232955 -0.225215 -0.090915 7 H 7 1.4430 1.100 1.698372 -1.056625 -0.053605 8 H 8 1.4430 1.100 1.749843 1.747415 0.073598 9 H 9 1.4430 1.100 1.160263 0.749488 1.418668 10 H 10 1.4430 1.100 0.130971 0.623670 -1.467301 11 N 11 1.8300 1.100 -1.038424 1.619967 -0.023762 12 H 12 1.4430 1.100 -0.836782 2.080398 0.869243 13 H 13 1.4430 1.100 -1.163377 2.345288 -0.733185 14 H 14 1.4430 1.100 -1.911247 1.037208 0.089501 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.91D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/385226/Gau-24209.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000206 0.000112 -0.000355 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=30092599. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4191372. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 527. Iteration 1 A*A^-1 deviation from orthogonality is 4.69D-15 for 1027 417. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 8.68D-11 for 601 526. Error on total polarization charges = 0.00368 SCF Done: E(RB3LYP) = -398.961615189 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015030 -0.000030412 0.000049706 2 6 0.000021786 0.000008590 -0.000008912 3 8 -0.000026883 0.000017862 0.000021722 4 8 -0.000026956 0.000020216 -0.000019573 5 6 -0.000002234 -0.000019774 -0.000041931 6 8 0.000000436 -0.000005491 -0.000086099 7 1 0.000019003 0.000026588 0.000034699 8 1 0.000019381 0.000001443 0.000000664 9 1 -0.000009678 0.000007221 0.000011184 10 1 0.000028993 -0.000001322 -0.000011003 11 7 -0.000025995 0.000017800 0.000006682 12 1 0.000002743 0.000014549 0.000026891 13 1 0.000026164 -0.000034883 0.000006782 14 1 -0.000041789 -0.000022387 0.000009185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086099 RMS 0.000025365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062512 RMS 0.000017075 Search for a local minimum. Step number 14 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -4.36D-06 DEPred=-3.73D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 1.0337D+00 1.1555D-01 Trust test= 1.17D+00 RLast= 3.85D-02 DXMaxT set to 6.15D-01 ITU= 1 -1 1 1 1 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00154 0.00591 0.01125 0.02363 0.04139 Eigenvalues --- 0.04433 0.04928 0.05343 0.05927 0.06265 Eigenvalues --- 0.06835 0.08042 0.11342 0.13274 0.14171 Eigenvalues --- 0.15867 0.16026 0.16356 0.18080 0.20734 Eigenvalues --- 0.23277 0.27120 0.27389 0.29846 0.30655 Eigenvalues --- 0.31821 0.31896 0.31982 0.32444 0.37079 Eigenvalues --- 0.40183 0.45711 0.47781 0.56901 0.63170 Eigenvalues --- 0.98604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.60122190D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89286 0.05056 0.05023 -0.00189 0.00824 Iteration 1 RMS(Cart)= 0.00029627 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96000 0.00000 0.00007 -0.00007 0.00000 2.96000 R2 2.90296 0.00000 -0.00005 0.00004 -0.00002 2.90294 R3 2.06508 0.00000 0.00002 -0.00001 0.00001 2.06509 R4 2.84588 -0.00005 -0.00001 -0.00016 -0.00017 2.84571 R5 2.37712 0.00000 -0.00002 0.00001 -0.00001 2.37710 R6 2.37259 0.00001 -0.00002 0.00004 0.00001 2.37260 R7 2.66732 -0.00002 -0.00001 -0.00003 -0.00003 2.66729 R8 2.07046 -0.00001 0.00001 -0.00003 -0.00002 2.07044 R9 2.08652 0.00000 0.00003 -0.00002 0.00000 2.08653 R10 1.86922 0.00006 0.00002 0.00010 0.00012 1.86933 R11 1.93650 -0.00003 0.00000 -0.00006 -0.00006 1.93644 R12 1.93176 0.00000 0.00001 0.00000 0.00001 1.93178 R13 1.99476 -0.00003 0.00003 -0.00014 -0.00011 1.99465 A1 1.97112 0.00001 0.00014 0.00006 0.00020 1.97132 A2 1.90071 -0.00001 -0.00018 0.00007 -0.00011 1.90060 A3 1.83710 0.00002 0.00004 0.00004 0.00008 1.83718 A4 1.90754 0.00001 0.00011 -0.00007 0.00004 1.90758 A5 1.96966 -0.00002 0.00001 -0.00007 -0.00006 1.96960 A6 1.87367 0.00000 -0.00015 -0.00003 -0.00018 1.87350 A7 2.00892 0.00003 -0.00001 0.00006 0.00006 2.00898 A8 2.02401 -0.00002 0.00004 -0.00011 -0.00007 2.02394 A9 2.25023 -0.00001 -0.00003 0.00004 0.00001 2.25024 A10 1.91206 -0.00003 0.00002 -0.00016 -0.00014 1.91192 A11 1.92801 0.00000 0.00001 -0.00001 0.00001 1.92802 A12 1.90402 0.00001 -0.00001 0.00001 0.00000 1.90402 A13 1.88605 0.00001 0.00003 0.00006 0.00008 1.88614 A14 1.95494 0.00000 -0.00003 -0.00002 -0.00005 1.95489 A15 1.87864 0.00000 -0.00003 0.00013 0.00011 1.87875 A16 1.80652 -0.00004 -0.00001 -0.00021 -0.00022 1.80629 A17 1.97190 0.00000 -0.00008 0.00002 -0.00006 1.97185 A18 1.99336 0.00003 0.00004 0.00020 0.00024 1.99360 A19 1.77118 -0.00003 -0.00009 -0.00009 -0.00018 1.77099 A20 1.88600 -0.00001 0.00001 -0.00008 -0.00007 1.88593 A21 1.89363 0.00001 -0.00004 -0.00003 -0.00007 1.89355 A22 1.94455 0.00001 0.00016 -0.00002 0.00013 1.94468 D1 2.39145 0.00000 0.00035 0.00016 0.00051 2.39196 D2 -0.75673 -0.00001 0.00019 0.00021 0.00040 -0.75633 D3 -1.76923 0.00001 0.00046 0.00016 0.00062 -1.76861 D4 1.36577 0.00000 0.00030 0.00021 0.00052 1.36629 D5 0.23523 0.00001 0.00023 0.00018 0.00040 0.23563 D6 -2.91295 0.00000 0.00007 0.00023 0.00030 -2.91265 D7 1.08960 -0.00001 -0.00017 -0.00009 -0.00026 1.08934 D8 -3.11784 -0.00001 -0.00012 -0.00012 -0.00024 -3.11808 D9 -1.05613 0.00000 -0.00014 0.00004 -0.00011 -1.05624 D10 -1.02904 -0.00001 -0.00012 -0.00017 -0.00029 -1.02932 D11 1.04670 -0.00001 -0.00006 -0.00020 -0.00027 1.04644 D12 3.10841 0.00000 -0.00009 -0.00004 -0.00013 3.10828 D13 -3.11247 0.00001 -0.00001 -0.00004 -0.00005 -3.11253 D14 -1.03673 0.00001 0.00004 -0.00008 -0.00003 -1.03677 D15 1.02498 0.00002 0.00001 0.00008 0.00010 1.02508 D16 1.77568 0.00000 -0.00022 -0.00018 -0.00040 1.77528 D17 -2.34243 0.00001 -0.00024 -0.00011 -0.00035 -2.34278 D18 -0.24824 0.00002 -0.00009 -0.00010 -0.00019 -0.24843 D19 -0.38147 -0.00001 -0.00043 -0.00025 -0.00067 -0.38215 D20 1.78360 -0.00001 -0.00045 -0.00017 -0.00062 1.78298 D21 -2.40539 0.00000 -0.00029 -0.00017 -0.00046 -2.40585 D22 -2.48439 0.00000 -0.00048 -0.00010 -0.00057 -2.48497 D23 -0.31931 0.00000 -0.00050 -0.00003 -0.00052 -0.31984 D24 1.77488 0.00001 -0.00034 -0.00002 -0.00036 1.77452 D25 -0.79179 0.00000 0.00004 -0.00001 0.00003 -0.79177 D26 -2.89328 0.00001 -0.00001 0.00006 0.00005 -2.89323 D27 1.32346 -0.00001 0.00002 -0.00013 -0.00010 1.32336 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001005 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-4.541326D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5664 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5362 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,11) 1.506 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.2579 -DE/DX = 0.0 ! ! R6 R(2,4) 1.2555 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4115 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0956 -DE/DX = 0.0 ! ! R9 R(5,9) 1.1041 -DE/DX = 0.0 ! ! R10 R(6,7) 0.9891 -DE/DX = 0.0001 ! ! R11 R(11,12) 1.0248 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0222 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0556 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.9367 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.9026 -DE/DX = 0.0 ! ! A3 A(2,1,11) 105.2581 -DE/DX = 0.0 ! ! A4 A(5,1,10) 109.294 -DE/DX = 0.0 ! ! A5 A(5,1,11) 112.8531 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.3537 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1026 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.9674 -DE/DX = 0.0 ! ! A9 A(3,2,4) 128.9287 -DE/DX = 0.0 ! ! A10 A(1,5,6) 109.5528 -DE/DX = 0.0 ! ! A11 A(1,5,8) 110.4671 -DE/DX = 0.0 ! ! A12 A(1,5,9) 109.092 -DE/DX = 0.0 ! ! A13 A(6,5,8) 108.0628 -DE/DX = 0.0 ! ! A14 A(6,5,9) 112.01 -DE/DX = 0.0 ! ! A15 A(8,5,9) 107.6383 -DE/DX = 0.0 ! ! A16 A(5,6,7) 103.5057 -DE/DX = 0.0 ! ! A17 A(1,11,12) 112.9817 -DE/DX = 0.0 ! ! A18 A(1,11,13) 114.2112 -DE/DX = 0.0 ! ! A19 A(1,11,14) 101.481 -DE/DX = 0.0 ! ! A20 A(12,11,13) 108.06 -DE/DX = 0.0 ! ! A21 A(12,11,14) 108.4967 -DE/DX = 0.0 ! ! A22 A(13,11,14) 111.4143 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 137.0202 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -43.3574 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -101.3694 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) 78.253 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 13.4777 -DE/DX = 0.0 ! ! D6 D(11,1,2,4) -166.8999 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 62.4296 -DE/DX = 0.0 ! ! D8 D(2,1,5,8) -178.6392 -DE/DX = 0.0 ! ! D9 D(2,1,5,9) -60.5118 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -58.9596 -DE/DX = 0.0 ! ! D11 D(10,1,5,8) 59.9716 -DE/DX = 0.0 ! ! D12 D(10,1,5,9) 178.099 -DE/DX = 0.0 ! ! D13 D(11,1,5,6) -178.3316 -DE/DX = 0.0 ! ! D14 D(11,1,5,8) -59.4004 -DE/DX = 0.0 ! ! D15 D(11,1,5,9) 58.727 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) 101.7389 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -134.2113 -DE/DX = 0.0 ! ! D18 D(2,1,11,14) -14.2231 -DE/DX = 0.0 ! ! D19 D(5,1,11,12) -21.8568 -DE/DX = 0.0 ! ! D20 D(5,1,11,13) 102.1929 -DE/DX = 0.0 ! ! D21 D(5,1,11,14) -137.8189 -DE/DX = 0.0 ! ! D22 D(10,1,11,12) -142.3451 -DE/DX = 0.0 ! ! D23 D(10,1,11,13) -18.2953 -DE/DX = 0.0 ! ! D24 D(10,1,11,14) 101.6929 -DE/DX = 0.0 ! ! D25 D(1,5,6,7) -45.3664 -DE/DX = 0.0 ! ! D26 D(8,5,6,7) -165.7729 -DE/DX = 0.0 ! ! D27 D(9,5,6,7) 75.8286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048716 -0.059062 -0.137128 2 6 0 -0.053111 0.106252 1.420484 3 8 0 1.081778 0.084780 1.962623 4 8 0 -1.180191 0.248739 1.955013 5 6 0 -1.146095 -1.008383 -0.641506 6 8 0 -2.413914 -0.480109 -0.316152 7 1 0 -2.310512 -0.194488 0.625199 8 1 0 -1.091086 -1.113209 -1.730734 9 1 0 -0.989036 -2.008498 -0.200793 10 1 0 -0.181135 0.923024 -0.597744 11 7 0 1.338548 -0.533317 -0.481432 12 1 0 1.382714 -1.540243 -0.666539 13 1 0 1.763458 -0.046538 -1.273570 14 1 0 1.857293 -0.334765 0.416197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566366 0.000000 3 O 2.389072 1.257915 0.000000 4 O 2.398340 1.255521 2.267917 0.000000 5 C 1.536180 2.586277 3.597209 2.885036 0.000000 6 O 2.409043 2.988831 4.210912 2.685420 1.411486 7 H 2.390650 2.412216 3.657093 1.800690 1.903374 8 H 2.176542 3.534777 4.449427 3.930340 1.095642 9 H 2.165306 2.824298 3.653827 3.127164 1.104139 10 H 1.092792 2.180998 2.975413 2.823003 2.159490 11 N 1.505977 2.441935 2.534044 3.590533 2.534712 12 H 2.126773 3.021292 3.105439 4.079396 2.584256 13 H 2.139073 3.252875 3.309816 4.379042 3.128921 14 H 2.003759 2.202892 1.780133 3.454670 3.254664 6 7 8 9 10 6 O 0.000000 7 H 0.989147 0.000000 8 H 2.037579 2.807395 0.000000 9 H 2.092739 2.391484 1.775577 0.000000 10 H 2.652052 2.697901 2.501583 3.066609 0.000000 11 N 3.756477 3.828196 2.792875 2.769939 2.108055 12 H 3.957403 4.137580 2.726638 2.461987 2.918568 13 H 4.307559 4.497160 3.081429 3.546316 2.275573 14 H 4.335974 4.175400 3.729373 3.359114 2.601019 11 12 13 14 11 N 0.000000 12 H 1.024751 0.000000 13 H 1.022245 1.656686 0.000000 14 H 1.055584 1.688407 1.716740 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021822 0.569801 -0.386585 2 6 0 -0.699924 -0.798354 -0.037541 3 8 0 -1.937529 -0.740429 0.180008 4 8 0 0.058182 -1.799005 -0.019995 5 6 0 1.323757 0.770317 0.326899 6 8 0 2.232955 -0.225215 -0.090915 7 1 0 1.698372 -1.056625 -0.053605 8 1 0 1.749843 1.747415 0.073598 9 1 0 1.160263 0.749488 1.418668 10 1 0 0.130971 0.623670 -1.467301 11 7 0 -1.038424 1.619967 -0.023762 12 1 0 -0.836782 2.080398 0.869243 13 1 0 -1.163377 2.345288 -0.733185 14 1 0 -1.911247 1.037208 0.089501 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5747882 2.4710390 1.5437540 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13409 -19.10857 -19.10406 -14.44623 -10.28782 Alpha occ. eigenvalues -- -10.24723 -10.24325 -1.04599 -1.01115 -0.99217 Alpha occ. eigenvalues -- -0.95004 -0.75732 -0.65507 -0.59026 -0.56650 Alpha occ. eigenvalues -- -0.52684 -0.50268 -0.49318 -0.43358 -0.42800 Alpha occ. eigenvalues -- -0.41235 -0.40722 -0.37762 -0.34382 -0.26911 Alpha occ. eigenvalues -- -0.26232 -0.25960 -0.24485 Alpha virt. eigenvalues -- 0.03361 0.05398 0.09532 0.11095 0.13984 Alpha virt. eigenvalues -- 0.14983 0.16135 0.16687 0.18309 0.23339 Alpha virt. eigenvalues -- 0.25320 0.26933 0.34708 0.42190 0.50522 Alpha virt. eigenvalues -- 0.53704 0.56240 0.57030 0.60022 0.63167 Alpha virt. eigenvalues -- 0.65359 0.67672 0.69084 0.73516 0.75620 Alpha virt. eigenvalues -- 0.77946 0.80092 0.80548 0.82392 0.83317 Alpha virt. eigenvalues -- 0.86044 0.88238 0.89619 0.92182 0.92727 Alpha virt. eigenvalues -- 0.96989 0.99523 1.03130 1.05748 1.11226 Alpha virt. eigenvalues -- 1.12837 1.16408 1.21577 1.30239 1.34033 Alpha virt. eigenvalues -- 1.36066 1.41668 1.45524 1.52436 1.57841 Alpha virt. eigenvalues -- 1.61456 1.65610 1.69934 1.74575 1.77301 Alpha virt. eigenvalues -- 1.79318 1.82571 1.83759 1.85089 1.89398 Alpha virt. eigenvalues -- 1.91751 1.95003 1.96957 2.01234 2.03994 Alpha virt. eigenvalues -- 2.06671 2.09604 2.12959 2.21070 2.29214 Alpha virt. eigenvalues -- 2.33500 2.37564 2.38749 2.43951 2.50518 Alpha virt. eigenvalues -- 2.53093 2.59028 2.68800 2.73554 2.83963 Alpha virt. eigenvalues -- 2.87848 2.92777 2.99567 3.13378 3.75031 Alpha virt. eigenvalues -- 3.85403 3.93348 4.18998 4.34019 4.37334 Alpha virt. eigenvalues -- 4.56273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.549042 0.263582 -0.124142 -0.117079 0.311911 -0.031646 2 C 0.263582 4.288131 0.471147 0.465323 -0.023203 -0.004478 3 O -0.124142 0.471147 8.283840 -0.070088 0.000970 -0.000027 4 O -0.117079 0.465323 -0.070088 8.276994 0.006972 -0.030029 5 C 0.311911 -0.023203 0.000970 0.006972 4.812267 0.277834 6 O -0.031646 -0.004478 -0.000027 -0.030029 0.277834 8.319225 7 H -0.011327 0.002397 0.000830 0.074371 -0.036483 0.207884 8 H -0.034455 0.002841 -0.000091 -0.000107 0.379570 -0.038034 9 H -0.054540 -0.006966 0.000342 0.001027 0.360213 -0.036895 10 H 0.357985 -0.025604 0.000972 0.001576 -0.032841 0.005545 11 N 0.120858 -0.035888 -0.049150 0.001881 -0.031093 0.002421 12 H -0.025362 0.000440 0.001126 -0.000002 -0.001270 0.000018 13 H -0.012720 0.002228 0.000728 -0.000047 0.000799 -0.000019 14 H -0.052278 -0.004945 0.099887 0.002155 0.004332 -0.000031 7 8 9 10 11 12 1 C -0.011327 -0.034455 -0.054540 0.357985 0.120858 -0.025362 2 C 0.002397 0.002841 -0.006966 -0.025604 -0.035888 0.000440 3 O 0.000830 -0.000091 0.000342 0.000972 -0.049150 0.001126 4 O 0.074371 -0.000107 0.001027 0.001576 0.001881 -0.000002 5 C -0.036483 0.379570 0.360213 -0.032841 -0.031093 -0.001270 6 O 0.207884 -0.038034 -0.036895 0.005545 0.002421 0.000018 7 H 0.343284 0.005509 -0.001992 -0.000271 0.000226 -0.000020 8 H 0.005509 0.579819 -0.050345 -0.007494 -0.000887 -0.000047 9 H -0.001992 -0.050345 0.635912 0.006260 0.001482 0.006242 10 H -0.000271 -0.007494 0.006260 0.506377 -0.029335 0.003476 11 N 0.000226 -0.000887 0.001482 -0.029335 6.952690 0.299992 12 H -0.000020 -0.000047 0.006242 0.003476 0.299992 0.311965 13 H -0.000019 0.000284 -0.000118 -0.004524 0.298425 -0.013382 14 H -0.000124 -0.000211 -0.000105 0.002397 0.206522 -0.006595 13 14 1 C -0.012720 -0.052278 2 C 0.002228 -0.004945 3 O 0.000728 0.099887 4 O -0.000047 0.002155 5 C 0.000799 0.004332 6 O -0.000019 -0.000031 7 H -0.000019 -0.000124 8 H 0.000284 -0.000211 9 H -0.000118 -0.000105 10 H -0.004524 0.002397 11 N 0.298425 0.206522 12 H -0.013382 -0.006595 13 H 0.304587 -0.005807 14 H -0.005807 0.338128 Mulliken charges: 1 1 C -0.139830 2 C 0.604993 3 O -0.616343 4 O -0.612948 5 C -0.029979 6 O -0.671768 7 H 0.415732 8 H 0.163646 9 H 0.139482 10 H 0.215483 11 N -0.738145 12 H 0.423418 13 H 0.429586 14 H 0.416673 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075653 2 C 0.604993 3 O -0.616343 4 O -0.612948 5 C 0.273149 6 O -0.256036 11 N 0.531532 Electronic spatial extent (au): = 756.5101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1712 Y= 11.3930 Z= -0.3612 Tot= 11.6037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4202 YY= -35.2138 ZZ= -37.7843 XY= -9.3689 XZ= 2.0925 YZ= 0.3871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6141 YY= 6.5923 ZZ= 4.0219 XY= -9.3689 XZ= 2.0925 YZ= 0.3871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.0969 YYY= 46.1233 ZZZ= -0.8772 XYY= -7.6234 XXY= 17.6103 XXZ= -0.7998 XZZ= -2.9991 YZZ= 5.7893 YYZ= -1.5690 XYZ= 0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -563.0092 YYYY= -306.7418 ZZZZ= -59.2981 XXXY= -33.1210 XXXZ= 6.1609 YYYX= -40.8120 YYYZ= -3.6735 ZZZX= -0.6889 ZZZY= -0.3226 XXYY= -117.6269 XXZZ= -90.3978 YYZZ= -57.0761 XXYZ= 0.6477 YYXZ= 2.7705 ZZXY= -7.2714 N-N= 3.272571139152D+02 E-N=-1.589697510823D+03 KE= 3.954108765504D+02 B after Tr= 0.063120 0.031753 0.115271 Rot= 0.998384 -0.054656 0.015553 0.000854 Ang= -6.52 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 C,1,B4,2,A3,3,D2,0 O,5,B5,1,A4,2,D3,0 H,6,B6,5,A5,1,D4,0 H,5,B7,1,A6,2,D5,0 H,5,B8,1,A7,2,D6,0 H,1,B9,2,A8,3,D7,0 N,1,B10,2,A9,3,D8,0 H,11,B11,1,A10,2,D9,0 H,11,B12,1,A11,2,D10,0 H,11,B13,1,A12,2,D11,0 Variables: B1=1.5663662 B2=1.25791509 B3=1.25552126 B4=1.53617956 B5=1.41148623 B6=0.98914716 B7=1.09564183 B8=1.10413934 B9=1.09279246 B10=1.50597651 B11=1.02475109 B12=1.02224548 B13=1.05558355 A1=115.10260675 A2=115.96742136 A3=112.93672791 A4=109.55277587 A5=103.50572488 A6=110.46708691 A7=109.09203936 A8=108.90255937 A9=105.25812037 A10=112.98169623 A11=114.2111562 A12=101.48098411 D1=179.62241081 D2=137.02021775 D3=62.42957867 D4=-45.36642718 D5=-178.63920272 D6=-60.51181425 D7=-101.36944976 D8=13.4777035 D9=101.73886885 D10=-134.21134663 D11=-14.22314202 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C3H7N1O3\BESSELMAN\23-Jun-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connect ivity\\C3H7O3N L-serine zwitterion\\0,1\C,-0.0629502589,-0.1067764091, -0.1791603862\C,-0.0673453268,0.0585379592,1.3784515424\O,1.0675442632 ,0.0370656179,1.9205907694\O,-1.1944253694,0.2010246279,1.912981012\C, -1.160329046,-1.0560974104,-0.6835383089\O,-2.428147928,-0.5278234261, -0.358184256\H,-2.3247466997,-0.2422020653,0.5831662259\H,-1.105319946 7,-1.1609225583,-1.7727658825\H,-1.0032697738,-2.0562115368,-0.2428254 703\H,-0.1953690719,0.8753098884,-0.6397764119\N,1.3243141861,-0.58103 12089,-0.5234640127\H,1.3684802395,-1.5879570173,-0.7085709607\H,1.749 2236915,-0.0942520847,-1.3156027744\H,1.8430588996,-0.3824792657,0.374 1649028\\Version=EM64L-G09RevD.01\State=1-A\HF=-398.9616152\RMSD=7.041 e-09\RMSF=2.537e-05\Dipole=2.778734,-0.9901235,-3.484203\Quadrupole=0. 2614644,2.8500999,-3.1115643,-1.875776,-9.1883186,-1.3264311\PG=C01 [X (C3H7N1O3)]\\@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 10 minutes 19.9 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:56:39 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/385226/Gau-24209.chk" --------------------------- C3H7O3N L-serine zwitterion --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.048716053,-0.0590623872,-0.1371280089 C,0,-0.053111121,0.1062519811,1.4204839198 O,0,1.081778469,0.0847796398,1.9626231467 O,0,-1.1801911636,0.2487386498,1.9550133894 C,0,-1.1460948402,-1.0083833885,-0.6415059316 O,0,-2.4139137221,-0.4801094042,-0.3161518787 H,0,-2.3105124939,-0.1944880434,0.6251986032 H,0,-1.0910857409,-1.1132085364,-1.7307335051 H,0,-0.989035568,-2.008497515,-0.200793093 H,0,-0.1811348661,0.9230239103,-0.5977440346 N,0,1.3385483919,-0.533317187,-0.4814316354 H,0,1.3827144453,-1.5402429954,-0.6665385833 H,0,1.7634578973,-0.0465380628,-1.2735703971 H,0,1.8572931055,-0.3347652438,0.4161972801 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5664 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5362 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0928 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.506 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2579 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.2555 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4115 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0956 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.1041 calculate D2E/DX2 analytically ! ! R10 R(6,7) 0.9891 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.0248 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.0222 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0556 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 112.9367 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 108.9026 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 105.2581 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 109.294 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 112.8531 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 107.3537 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.1026 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 115.9674 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 128.9287 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 109.5528 calculate D2E/DX2 analytically ! ! A11 A(1,5,8) 110.4671 calculate D2E/DX2 analytically ! ! A12 A(1,5,9) 109.092 calculate D2E/DX2 analytically ! ! A13 A(6,5,8) 108.0628 calculate D2E/DX2 analytically ! ! A14 A(6,5,9) 112.01 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 107.6383 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 103.5057 calculate D2E/DX2 analytically ! ! A17 A(1,11,12) 112.9817 calculate D2E/DX2 analytically ! ! A18 A(1,11,13) 114.2112 calculate D2E/DX2 analytically ! ! A19 A(1,11,14) 101.481 calculate D2E/DX2 analytically ! ! A20 A(12,11,13) 108.06 calculate D2E/DX2 analytically ! ! A21 A(12,11,14) 108.4967 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 111.4143 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 137.0202 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -43.3574 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -101.3694 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,4) 78.253 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 13.4777 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,4) -166.8999 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 62.4296 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,8) -178.6392 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,9) -60.5118 calculate D2E/DX2 analytically ! ! D10 D(10,1,5,6) -58.9596 calculate D2E/DX2 analytically ! ! D11 D(10,1,5,8) 59.9716 calculate D2E/DX2 analytically ! ! D12 D(10,1,5,9) 178.099 calculate D2E/DX2 analytically ! ! D13 D(11,1,5,6) -178.3316 calculate D2E/DX2 analytically ! ! D14 D(11,1,5,8) -59.4004 calculate D2E/DX2 analytically ! ! D15 D(11,1,5,9) 58.727 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,12) 101.7389 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,13) -134.2113 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,14) -14.2231 calculate D2E/DX2 analytically ! ! D19 D(5,1,11,12) -21.8568 calculate D2E/DX2 analytically ! ! D20 D(5,1,11,13) 102.1929 calculate D2E/DX2 analytically ! ! D21 D(5,1,11,14) -137.8189 calculate D2E/DX2 analytically ! ! D22 D(10,1,11,12) -142.3451 calculate D2E/DX2 analytically ! ! D23 D(10,1,11,13) -18.2953 calculate D2E/DX2 analytically ! ! D24 D(10,1,11,14) 101.6929 calculate D2E/DX2 analytically ! ! D25 D(1,5,6,7) -45.3664 calculate D2E/DX2 analytically ! ! D26 D(8,5,6,7) -165.7729 calculate D2E/DX2 analytically ! ! D27 D(9,5,6,7) 75.8286 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048716 -0.059062 -0.137128 2 6 0 -0.053111 0.106252 1.420484 3 8 0 1.081778 0.084780 1.962623 4 8 0 -1.180191 0.248739 1.955013 5 6 0 -1.146095 -1.008383 -0.641506 6 8 0 -2.413914 -0.480109 -0.316152 7 1 0 -2.310512 -0.194488 0.625199 8 1 0 -1.091086 -1.113209 -1.730734 9 1 0 -0.989036 -2.008498 -0.200793 10 1 0 -0.181135 0.923024 -0.597744 11 7 0 1.338548 -0.533317 -0.481432 12 1 0 1.382714 -1.540243 -0.666539 13 1 0 1.763458 -0.046538 -1.273570 14 1 0 1.857293 -0.334765 0.416197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566366 0.000000 3 O 2.389072 1.257915 0.000000 4 O 2.398340 1.255521 2.267917 0.000000 5 C 1.536180 2.586277 3.597209 2.885036 0.000000 6 O 2.409043 2.988831 4.210912 2.685420 1.411486 7 H 2.390650 2.412216 3.657093 1.800690 1.903374 8 H 2.176542 3.534777 4.449427 3.930340 1.095642 9 H 2.165306 2.824298 3.653827 3.127164 1.104139 10 H 1.092792 2.180998 2.975413 2.823003 2.159490 11 N 1.505977 2.441935 2.534044 3.590533 2.534712 12 H 2.126773 3.021292 3.105439 4.079396 2.584256 13 H 2.139073 3.252875 3.309816 4.379042 3.128921 14 H 2.003759 2.202892 1.780133 3.454670 3.254664 6 7 8 9 10 6 O 0.000000 7 H 0.989147 0.000000 8 H 2.037579 2.807395 0.000000 9 H 2.092739 2.391484 1.775577 0.000000 10 H 2.652052 2.697901 2.501583 3.066609 0.000000 11 N 3.756477 3.828196 2.792875 2.769939 2.108055 12 H 3.957403 4.137580 2.726638 2.461987 2.918568 13 H 4.307559 4.497160 3.081429 3.546316 2.275573 14 H 4.335974 4.175400 3.729373 3.359114 2.601019 11 12 13 14 11 N 0.000000 12 H 1.024751 0.000000 13 H 1.022245 1.656686 0.000000 14 H 1.055584 1.688407 1.716740 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021822 0.569801 -0.386585 2 6 0 -0.699924 -0.798354 -0.037541 3 8 0 -1.937529 -0.740429 0.180008 4 8 0 0.058182 -1.799005 -0.019995 5 6 0 1.323757 0.770317 0.326899 6 8 0 2.232955 -0.225215 -0.090915 7 1 0 1.698372 -1.056625 -0.053605 8 1 0 1.749843 1.747415 0.073598 9 1 0 1.160263 0.749488 1.418668 10 1 0 0.130971 0.623670 -1.467301 11 7 0 -1.038424 1.619967 -0.023762 12 1 0 -0.836782 2.080398 0.869243 13 1 0 -1.163377 2.345288 -0.733185 14 1 0 -1.911247 1.037208 0.089501 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5747882 2.4710390 1.5437540 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.2571139152 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.021822 0.569801 -0.386585 2 C 2 1.9255 1.100 -0.699924 -0.798354 -0.037541 3 O 3 1.7500 1.100 -1.937529 -0.740429 0.180008 4 O 4 1.7500 1.100 0.058182 -1.799005 -0.019995 5 C 5 1.9255 1.100 1.323757 0.770317 0.326899 6 O 6 1.7500 1.100 2.232955 -0.225215 -0.090915 7 H 7 1.4430 1.100 1.698372 -1.056625 -0.053605 8 H 8 1.4430 1.100 1.749843 1.747415 0.073598 9 H 9 1.4430 1.100 1.160263 0.749488 1.418668 10 H 10 1.4430 1.100 0.130971 0.623670 -1.467301 11 N 11 1.8300 1.100 -1.038424 1.619967 -0.023762 12 H 12 1.4430 1.100 -0.836782 2.080398 0.869243 13 H 13 1.4430 1.100 -1.163377 2.345288 -0.733185 14 H 14 1.4430 1.100 -1.911247 1.037208 0.089501 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.91D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/385226/Gau-24209.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=30092599. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4191372. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 527. Iteration 1 A*A^-1 deviation from orthogonality is 4.37D-15 for 1027 417. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 172. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-10 for 601 526. Iteration 2 A*A^-1 deviation from unit magnitude is 7.33D-15 for 6. Iteration 2 A*A^-1 deviation from orthogonality is 5.48D-15 for 1062 86. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 20. Iteration 2 A^-1*A deviation from orthogonality is 6.36D-16 for 940 193. Error on total polarization charges = 0.00368 SCF Done: E(RB3LYP) = -398.961615189 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 119 NOA= 28 NOB= 28 NVA= 91 NVB= 91 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30080461. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.66D-15 2.22D-09 XBig12= 4.02D+01 2.55D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.66D-15 2.22D-09 XBig12= 1.35D+01 9.73D-01. 42 vectors produced by pass 2 Test12= 5.66D-15 2.22D-09 XBig12= 8.66D-02 4.17D-02. 42 vectors produced by pass 3 Test12= 5.66D-15 2.22D-09 XBig12= 2.04D-04 2.58D-03. 42 vectors produced by pass 4 Test12= 5.66D-15 2.22D-09 XBig12= 3.56D-07 1.25D-04. 24 vectors produced by pass 5 Test12= 5.66D-15 2.22D-09 XBig12= 3.71D-10 2.73D-06. 3 vectors produced by pass 6 Test12= 5.66D-15 2.22D-09 XBig12= 3.25D-13 9.03D-08. 1 vectors produced by pass 7 Test12= 5.66D-15 2.22D-09 XBig12= 2.75D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 238 with 45 vectors. Isotropic polarizability for W= 0.000000 57.15 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13409 -19.10857 -19.10406 -14.44624 -10.28782 Alpha occ. eigenvalues -- -10.24723 -10.24325 -1.04599 -1.01115 -0.99217 Alpha occ. eigenvalues -- -0.95004 -0.75732 -0.65507 -0.59026 -0.56650 Alpha occ. eigenvalues -- -0.52684 -0.50268 -0.49318 -0.43358 -0.42800 Alpha occ. eigenvalues -- -0.41235 -0.40722 -0.37762 -0.34382 -0.26911 Alpha occ. eigenvalues -- -0.26232 -0.25960 -0.24485 Alpha virt. eigenvalues -- 0.03361 0.05398 0.09531 0.11095 0.13984 Alpha virt. eigenvalues -- 0.14983 0.16135 0.16687 0.18309 0.23339 Alpha virt. eigenvalues -- 0.25320 0.26933 0.34708 0.42190 0.50522 Alpha virt. eigenvalues -- 0.53704 0.56240 0.57030 0.60022 0.63167 Alpha virt. eigenvalues -- 0.65359 0.67672 0.69084 0.73516 0.75620 Alpha virt. eigenvalues -- 0.77946 0.80092 0.80548 0.82392 0.83317 Alpha virt. eigenvalues -- 0.86044 0.88238 0.89619 0.92182 0.92727 Alpha virt. eigenvalues -- 0.96989 0.99523 1.03130 1.05748 1.11226 Alpha virt. eigenvalues -- 1.12837 1.16408 1.21577 1.30239 1.34033 Alpha virt. eigenvalues -- 1.36066 1.41668 1.45524 1.52436 1.57841 Alpha virt. eigenvalues -- 1.61456 1.65610 1.69934 1.74575 1.77301 Alpha virt. eigenvalues -- 1.79318 1.82571 1.83759 1.85089 1.89398 Alpha virt. eigenvalues -- 1.91751 1.95003 1.96957 2.01234 2.03994 Alpha virt. eigenvalues -- 2.06671 2.09604 2.12959 2.21070 2.29214 Alpha virt. eigenvalues -- 2.33500 2.37564 2.38749 2.43951 2.50518 Alpha virt. eigenvalues -- 2.53093 2.59028 2.68800 2.73554 2.83963 Alpha virt. eigenvalues -- 2.87848 2.92777 2.99567 3.13378 3.75031 Alpha virt. eigenvalues -- 3.85403 3.93348 4.18998 4.34019 4.37334 Alpha virt. eigenvalues -- 4.56273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.549042 0.263582 -0.124142 -0.117079 0.311911 -0.031646 2 C 0.263582 4.288131 0.471147 0.465323 -0.023203 -0.004478 3 O -0.124142 0.471147 8.283840 -0.070088 0.000970 -0.000027 4 O -0.117079 0.465323 -0.070088 8.276994 0.006972 -0.030029 5 C 0.311911 -0.023203 0.000970 0.006972 4.812267 0.277834 6 O -0.031646 -0.004478 -0.000027 -0.030029 0.277834 8.319225 7 H -0.011327 0.002397 0.000830 0.074371 -0.036483 0.207884 8 H -0.034455 0.002841 -0.000091 -0.000107 0.379570 -0.038034 9 H -0.054540 -0.006966 0.000342 0.001027 0.360213 -0.036895 10 H 0.357985 -0.025604 0.000972 0.001576 -0.032841 0.005545 11 N 0.120858 -0.035888 -0.049150 0.001881 -0.031093 0.002421 12 H -0.025362 0.000440 0.001126 -0.000002 -0.001270 0.000018 13 H -0.012720 0.002228 0.000728 -0.000047 0.000799 -0.000019 14 H -0.052278 -0.004945 0.099887 0.002155 0.004332 -0.000031 7 8 9 10 11 12 1 C -0.011327 -0.034455 -0.054540 0.357985 0.120858 -0.025362 2 C 0.002397 0.002841 -0.006966 -0.025604 -0.035888 0.000440 3 O 0.000830 -0.000091 0.000342 0.000972 -0.049150 0.001126 4 O 0.074371 -0.000107 0.001027 0.001576 0.001881 -0.000002 5 C -0.036483 0.379570 0.360213 -0.032841 -0.031093 -0.001270 6 O 0.207884 -0.038034 -0.036895 0.005545 0.002421 0.000018 7 H 0.343284 0.005509 -0.001992 -0.000271 0.000226 -0.000020 8 H 0.005509 0.579819 -0.050345 -0.007494 -0.000887 -0.000047 9 H -0.001992 -0.050345 0.635912 0.006260 0.001482 0.006242 10 H -0.000271 -0.007494 0.006260 0.506377 -0.029335 0.003476 11 N 0.000226 -0.000887 0.001482 -0.029335 6.952690 0.299992 12 H -0.000020 -0.000047 0.006242 0.003476 0.299992 0.311965 13 H -0.000019 0.000284 -0.000118 -0.004524 0.298425 -0.013382 14 H -0.000124 -0.000211 -0.000105 0.002397 0.206522 -0.006595 13 14 1 C -0.012720 -0.052278 2 C 0.002228 -0.004945 3 O 0.000728 0.099887 4 O -0.000047 0.002155 5 C 0.000799 0.004332 6 O -0.000019 -0.000031 7 H -0.000019 -0.000124 8 H 0.000284 -0.000211 9 H -0.000118 -0.000105 10 H -0.004524 0.002397 11 N 0.298425 0.206522 12 H -0.013382 -0.006595 13 H 0.304587 -0.005807 14 H -0.005807 0.338128 Mulliken charges: 1 1 C -0.139830 2 C 0.604993 3 O -0.616343 4 O -0.612948 5 C -0.029979 6 O -0.671768 7 H 0.415732 8 H 0.163646 9 H 0.139482 10 H 0.215483 11 N -0.738146 12 H 0.423418 13 H 0.429586 14 H 0.416673 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075653 2 C 0.604993 3 O -0.616343 4 O -0.612948 5 C 0.273149 6 O -0.256036 11 N 0.531532 APT charges: 1 1 C 0.172348 2 C 1.345504 3 O -1.087534 4 O -1.084381 5 C 0.625710 6 O -0.836252 7 H 0.500425 8 H -0.056266 9 H -0.109695 10 H 0.001275 11 N -0.472171 12 H 0.276321 13 H 0.273404 14 H 0.451314 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.173623 2 C 1.345504 3 O -1.087534 4 O -1.084381 5 C 0.459748 6 O -0.335828 11 N 0.528868 Electronic spatial extent (au): = 756.5101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1712 Y= 11.3930 Z= -0.3612 Tot= 11.6037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4202 YY= -35.2138 ZZ= -37.7843 XY= -9.3689 XZ= 2.0925 YZ= 0.3871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6141 YY= 6.5923 ZZ= 4.0219 XY= -9.3689 XZ= 2.0925 YZ= 0.3871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.0969 YYY= 46.1233 ZZZ= -0.8772 XYY= -7.6234 XXY= 17.6103 XXZ= -0.7998 XZZ= -2.9991 YZZ= 5.7893 YYZ= -1.5690 XYZ= 0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -563.0092 YYYY= -306.7418 ZZZZ= -59.2981 XXXY= -33.1210 XXXZ= 6.1609 YYYX= -40.8120 YYYZ= -3.6735 ZZZX= -0.6889 ZZZY= -0.3226 XXYY= -117.6269 XXZZ= -90.3978 YYZZ= -57.0761 XXYZ= 0.6477 YYXZ= 2.7705 ZZXY= -7.2714 N-N= 3.272571139152D+02 E-N=-1.589697521287D+03 KE= 3.954108811641D+02 Exact polarizability: 65.234 -4.588 62.731 -2.158 0.528 43.490 Approx polarizability: 80.038 -8.434 72.819 -4.424 0.835 50.410 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.5371 -0.0013 -0.0011 0.0004 10.5998 21.9963 Low frequencies --- 82.6471 175.6754 266.8820 Diagonal vibrational polarizability: 39.2347986 42.1708774 47.3277706 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.5524 175.6715 266.8783 Red. masses -- 6.3423 2.4689 5.0745 Frc consts -- 0.0255 0.0449 0.2129 IR Inten -- 9.6971 5.0597 36.3414 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.07 0.03 -0.02 0.05 -0.01 0.14 -0.01 2 6 0.02 0.00 -0.03 -0.01 0.00 0.02 0.11 0.09 -0.03 3 8 0.09 0.04 0.37 -0.01 0.02 0.03 0.12 -0.06 -0.01 4 8 -0.03 -0.04 -0.37 -0.02 0.00 0.03 0.21 0.15 0.06 5 6 -0.06 0.01 0.06 -0.04 -0.12 0.20 -0.01 -0.08 0.07 6 8 -0.01 -0.01 0.21 0.04 0.10 -0.17 -0.25 -0.25 -0.05 7 1 -0.04 0.00 0.02 0.15 0.03 -0.22 -0.46 -0.14 -0.06 8 1 -0.03 0.00 0.06 -0.10 0.00 0.56 0.18 -0.14 0.18 9 1 -0.17 0.05 0.04 -0.07 -0.53 0.18 -0.05 -0.17 0.06 10 1 0.11 -0.05 -0.05 0.19 -0.04 0.08 0.06 0.20 0.00 11 7 -0.01 0.01 -0.16 0.00 0.01 -0.12 -0.12 0.06 -0.02 12 1 0.13 0.33 -0.36 -0.04 0.15 -0.18 -0.05 0.29 -0.16 13 1 -0.26 -0.25 -0.38 0.02 -0.09 -0.23 -0.36 -0.12 -0.16 14 1 0.07 -0.06 0.20 0.01 0.01 -0.07 -0.02 -0.06 0.18 4 5 6 A A A Frequencies -- 293.1166 339.8747 348.8619 Red. masses -- 1.2815 2.7644 3.0428 Frc consts -- 0.0649 0.1881 0.2182 IR Inten -- 16.8193 3.9306 77.0257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.07 0.04 0.20 0.04 0.04 -0.15 2 6 -0.01 0.00 0.01 0.05 0.00 0.09 0.07 0.05 -0.09 3 8 0.01 -0.04 0.07 0.03 0.05 -0.02 0.08 0.21 0.05 4 8 0.05 0.03 -0.02 -0.06 -0.08 -0.07 -0.04 -0.01 0.07 5 6 -0.04 -0.03 0.00 0.14 0.12 0.05 -0.03 -0.05 0.00 6 8 -0.03 -0.01 0.01 -0.06 -0.04 -0.06 0.03 -0.01 0.02 7 1 -0.04 -0.01 -0.03 -0.16 0.02 0.00 0.09 -0.03 0.02 8 1 -0.04 -0.02 0.06 0.18 0.05 -0.17 0.03 -0.03 0.18 9 1 -0.09 -0.07 0.00 0.36 0.27 0.08 -0.18 -0.19 -0.03 10 1 -0.03 -0.01 -0.03 0.12 -0.07 0.20 0.04 0.18 -0.15 11 7 0.03 0.04 -0.04 -0.11 -0.05 -0.09 -0.12 -0.19 0.04 12 1 -0.21 -0.38 0.23 -0.50 -0.13 0.04 -0.26 -0.47 0.21 13 1 0.48 0.37 0.21 0.12 0.00 -0.07 -0.17 0.03 0.27 14 1 -0.12 0.23 -0.49 -0.10 -0.17 -0.42 -0.01 -0.47 -0.15 7 8 9 A A A Frequencies -- 417.2119 555.5424 614.5511 Red. masses -- 6.6296 4.9299 5.0983 Frc consts -- 0.6799 0.8964 1.1345 IR Inten -- 5.1758 42.4002 7.8814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.07 0.01 -0.20 0.09 -0.19 -0.13 0.13 2 6 -0.13 0.12 0.05 -0.03 0.09 0.10 0.14 -0.03 0.17 3 8 -0.17 -0.08 0.03 -0.08 0.12 -0.04 0.12 0.24 -0.11 4 8 0.06 0.29 -0.06 0.12 0.23 -0.08 0.12 -0.10 -0.06 5 6 0.17 -0.16 -0.05 -0.08 0.01 0.00 -0.17 -0.14 -0.10 6 8 0.34 -0.12 0.05 -0.13 0.03 -0.01 0.07 -0.02 0.02 7 1 0.34 -0.11 -0.03 -0.20 0.07 -0.13 0.26 -0.13 0.09 8 1 0.14 -0.17 -0.12 -0.24 0.03 -0.19 -0.26 -0.12 -0.15 9 1 0.23 -0.11 -0.05 0.02 0.16 0.03 -0.13 -0.10 -0.10 10 1 -0.16 -0.06 0.05 0.06 -0.43 0.09 -0.43 -0.27 0.08 11 7 -0.22 -0.03 -0.05 0.17 -0.28 -0.01 -0.12 0.13 0.03 12 1 -0.41 0.01 -0.02 0.24 -0.23 -0.05 -0.12 0.24 -0.03 13 1 -0.22 -0.06 -0.08 0.18 -0.31 -0.04 0.10 0.02 -0.12 14 1 -0.16 -0.15 -0.14 0.13 -0.25 0.06 -0.16 0.23 -0.02 10 11 12 A A A Frequencies -- 716.5185 762.5801 838.6007 Red. masses -- 1.1040 3.5374 5.4057 Frc consts -- 0.3340 1.2120 2.2398 IR Inten -- 176.6735 31.0742 73.4810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.04 0.11 -0.10 -0.05 -0.05 0.15 2 6 -0.01 0.00 -0.05 0.10 0.13 0.34 0.13 0.27 -0.15 3 8 0.00 0.00 0.02 0.02 -0.11 -0.08 0.24 -0.16 0.00 4 8 0.01 0.02 -0.01 -0.12 0.01 -0.08 -0.27 0.09 0.06 5 6 0.00 -0.01 0.02 -0.02 0.00 -0.05 -0.12 -0.10 -0.04 6 8 -0.03 0.01 -0.05 -0.01 0.00 0.00 0.03 0.02 0.01 7 1 0.27 -0.12 0.94 0.09 -0.04 0.34 0.13 -0.06 -0.17 8 1 -0.01 -0.03 -0.04 0.18 0.03 0.40 -0.37 -0.10 -0.43 9 1 0.07 0.01 0.02 -0.34 -0.32 -0.10 0.12 0.20 0.00 10 1 0.07 0.03 0.03 -0.24 -0.23 -0.16 0.07 0.04 0.17 11 7 0.00 0.00 0.00 0.04 -0.03 -0.02 0.03 -0.04 0.01 12 1 0.00 0.00 0.00 0.08 -0.14 0.03 -0.10 0.14 -0.05 13 1 0.02 0.00 -0.01 -0.16 0.06 0.10 0.28 -0.19 -0.18 14 1 0.00 0.01 -0.01 0.10 -0.16 0.03 -0.04 0.04 -0.07 13 14 15 A A A Frequencies -- 953.2380 991.2159 1050.3373 Red. masses -- 2.2708 1.5527 2.5696 Frc consts -- 1.2157 0.8988 1.6702 IR Inten -- 45.6770 56.5396 30.2896 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.20 0.10 -0.12 0.02 0.04 0.22 -0.20 -0.02 2 6 -0.02 -0.06 -0.01 -0.01 0.01 -0.07 -0.01 0.01 -0.03 3 8 -0.06 0.00 0.02 0.03 0.01 0.01 -0.01 -0.01 0.01 4 8 0.04 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.04 0.00 5 6 -0.12 -0.05 -0.11 0.09 0.08 -0.03 0.06 -0.01 -0.10 6 8 0.01 0.00 0.01 0.01 -0.01 0.01 -0.07 0.04 0.03 7 1 0.12 -0.06 -0.02 -0.15 0.08 0.11 -0.12 0.07 0.04 8 1 -0.05 -0.05 -0.01 0.23 0.14 0.41 0.00 0.11 0.24 9 1 -0.19 -0.06 -0.13 -0.14 -0.29 -0.07 -0.30 -0.26 -0.16 10 1 -0.09 0.36 0.10 -0.44 -0.02 -0.01 -0.08 -0.15 -0.07 11 7 0.13 -0.03 0.01 0.01 -0.09 0.01 -0.06 0.09 0.11 12 1 -0.48 0.22 0.02 0.10 0.11 -0.11 -0.55 0.38 0.07 13 1 0.09 -0.27 -0.22 0.40 -0.22 -0.19 0.07 -0.18 -0.19 14 1 0.24 -0.37 -0.26 -0.17 0.24 0.00 0.02 -0.05 -0.19 16 17 18 A A A Frequencies -- 1098.7876 1119.7008 1187.7912 Red. masses -- 4.6965 1.4502 1.6792 Frc consts -- 3.3408 1.0712 1.3958 IR Inten -- 116.4648 52.5622 22.8525 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.00 0.04 0.01 -0.11 0.09 0.05 0.10 2 6 -0.01 -0.01 0.01 0.01 0.01 0.09 -0.01 0.00 0.00 3 8 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 4 8 -0.01 0.02 0.00 0.01 -0.01 -0.02 0.01 -0.01 0.00 5 6 -0.26 0.32 0.06 -0.01 -0.03 0.05 -0.02 -0.02 -0.16 6 8 0.20 -0.25 -0.10 0.00 0.01 -0.01 -0.01 0.02 0.04 7 1 -0.24 0.01 0.15 0.09 -0.05 -0.04 -0.04 0.02 0.02 8 1 -0.44 0.43 0.22 0.06 -0.12 -0.19 -0.11 0.09 0.13 9 1 -0.31 0.00 0.01 0.02 0.22 0.06 0.04 -0.38 -0.16 10 1 0.28 0.02 0.03 0.18 0.49 -0.07 0.56 0.12 0.18 11 7 -0.01 0.00 0.04 -0.05 -0.06 0.06 -0.08 -0.04 -0.03 12 1 -0.05 0.08 0.01 0.01 0.24 -0.11 0.42 -0.15 -0.08 13 1 0.07 -0.04 -0.03 0.47 -0.24 -0.20 0.11 0.13 0.10 14 1 -0.04 0.08 0.00 -0.25 0.33 -0.04 -0.19 0.25 0.18 19 20 21 A A A Frequencies -- 1238.8206 1333.3396 1369.0627 Red. masses -- 1.2367 1.6608 1.3092 Frc consts -- 1.1182 1.7396 1.4458 IR Inten -- 42.8940 31.1206 9.9334 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.05 -0.10 -0.12 0.02 -0.11 0.03 -0.06 2 6 -0.01 -0.02 -0.05 -0.04 -0.08 0.05 0.03 0.03 -0.01 3 8 0.00 0.00 0.01 0.08 0.01 -0.02 -0.03 0.00 0.00 4 8 0.00 0.01 0.01 -0.04 0.07 -0.01 0.01 -0.02 0.00 5 6 -0.07 0.01 0.01 0.00 0.05 -0.04 -0.01 0.02 -0.02 6 8 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 7 1 0.30 -0.16 -0.12 0.13 -0.06 -0.06 0.04 -0.01 -0.03 8 1 0.56 -0.27 0.00 0.53 -0.13 0.16 0.23 -0.06 0.07 9 1 -0.41 0.31 -0.02 -0.16 0.00 -0.05 0.21 -0.11 0.00 10 1 -0.11 -0.38 0.01 0.39 0.54 0.13 0.64 -0.56 0.01 11 7 -0.04 -0.01 0.00 0.05 0.01 -0.02 0.01 0.02 0.07 12 1 0.16 -0.02 -0.04 -0.15 -0.05 0.06 -0.15 0.11 0.06 13 1 0.10 0.05 0.04 -0.26 0.02 0.04 0.14 -0.15 -0.12 14 1 -0.07 0.08 0.07 0.06 0.02 -0.01 0.04 -0.12 -0.12 22 23 24 A A A Frequencies -- 1383.3559 1416.0648 1448.7867 Red. masses -- 2.4144 1.4154 1.3970 Frc consts -- 2.7223 1.6723 1.7276 IR Inten -- 113.9010 336.8572 408.4411 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.05 -0.01 0.07 0.00 0.03 -0.02 0.00 2 6 -0.12 -0.20 0.04 -0.09 -0.04 0.02 0.01 0.10 -0.02 3 8 0.14 0.02 -0.02 0.07 0.01 -0.01 -0.04 0.00 0.01 4 8 -0.06 0.12 0.00 -0.01 0.01 0.00 0.03 -0.06 0.00 5 6 -0.09 0.00 -0.01 0.06 -0.07 0.01 -0.06 0.03 -0.01 6 8 -0.01 0.00 0.03 0.02 0.01 -0.02 0.00 0.00 0.01 7 1 0.06 -0.01 -0.02 -0.29 0.17 0.13 0.12 -0.08 -0.05 8 1 0.03 -0.03 0.03 -0.24 0.03 -0.12 0.19 -0.06 0.05 9 1 0.79 -0.22 0.10 -0.48 0.21 -0.05 0.34 -0.14 0.03 10 1 -0.24 -0.30 -0.11 0.25 -0.29 0.02 -0.13 0.01 -0.02 11 7 -0.01 -0.02 0.02 0.03 -0.05 0.01 0.06 -0.06 -0.01 12 1 -0.03 0.09 -0.03 -0.26 0.09 0.02 -0.36 0.07 0.02 13 1 0.06 -0.04 -0.02 -0.26 -0.01 0.09 -0.47 0.02 0.14 14 1 -0.06 0.12 -0.04 -0.17 0.40 0.01 -0.23 0.56 0.03 25 26 27 A A A Frequencies -- 1525.0180 1546.6935 1653.9898 Red. masses -- 1.2005 1.1046 1.0831 Frc consts -- 1.6450 1.5570 1.7457 IR Inten -- 216.1330 5.9196 48.5697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 2 6 0.02 -0.04 0.00 0.00 0.01 0.00 0.04 -0.02 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 4 8 -0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 5 6 0.08 0.04 0.00 -0.02 -0.07 -0.05 0.00 0.00 0.00 6 8 -0.06 -0.03 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.66 -0.43 -0.22 -0.10 0.05 0.04 -0.05 0.04 0.01 8 1 -0.40 0.30 0.14 -0.03 0.15 0.67 0.03 -0.01 0.01 9 1 -0.10 0.07 -0.03 0.24 0.66 0.03 0.02 -0.01 0.00 10 1 0.06 -0.07 0.00 0.02 0.02 0.00 0.03 -0.01 0.00 11 7 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 12 1 -0.06 0.04 -0.01 0.01 -0.01 0.00 -0.27 0.49 -0.23 13 1 -0.03 0.01 0.03 0.00 0.00 0.00 0.28 0.47 0.43 14 1 -0.05 0.10 0.01 0.01 -0.01 0.01 0.07 -0.15 0.34 28 29 30 A A A Frequencies -- 1691.7075 1746.4564 2975.5922 Red. masses -- 1.0454 5.5011 1.0715 Frc consts -- 1.7627 9.8859 5.5898 IR Inten -- 49.0620 363.3834 103.8554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.47 -0.27 -0.05 0.00 0.00 0.00 3 8 0.00 0.00 0.01 -0.19 0.02 0.03 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.13 0.16 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 -0.01 -0.08 6 8 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.32 0.25 0.08 -0.01 -0.03 0.00 8 1 0.00 0.00 0.01 -0.02 -0.05 -0.04 0.06 0.15 -0.06 9 1 -0.01 0.01 0.00 -0.02 0.04 0.00 -0.13 -0.05 0.97 10 1 -0.01 0.02 0.01 -0.02 -0.07 0.00 0.01 0.00 -0.04 11 7 0.00 -0.03 0.04 0.02 0.01 0.00 0.00 0.00 0.00 12 1 0.38 0.38 -0.26 -0.05 -0.17 0.11 0.00 0.01 0.01 13 1 -0.25 0.13 0.23 -0.27 -0.15 -0.12 0.00 0.00 0.00 14 1 -0.07 -0.07 -0.71 -0.26 0.46 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 2996.7130 3086.4626 3125.5867 Red. masses -- 1.0678 1.0913 1.0869 Frc consts -- 5.6496 6.1251 6.2559 IR Inten -- 407.5288 77.1146 10.3581 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.07 0.03 0.00 0.01 -0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.39 0.86 -0.24 -0.05 -0.10 0.03 9 1 0.00 0.00 0.00 0.01 0.00 -0.14 0.00 0.00 0.06 10 1 0.00 0.01 -0.03 -0.02 0.00 0.12 -0.14 -0.06 0.98 11 7 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.02 0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 -0.03 0.04 -0.05 0.00 0.00 0.00 0.00 0.01 -0.01 14 1 -0.89 -0.42 0.10 -0.02 -0.01 0.00 -0.03 -0.01 0.00 34 35 36 A A A Frequencies -- 3395.5152 3464.9186 3538.3722 Red. masses -- 1.0667 1.0575 1.0932 Frc consts -- 7.2463 7.4805 8.0640 IR Inten -- 455.8707 82.2253 112.7015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.48 0.87 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 11 7 0.00 0.00 0.00 0.01 0.05 0.03 0.01 -0.03 0.07 12 1 0.00 0.00 -0.01 -0.18 -0.37 -0.75 -0.11 -0.23 -0.44 13 1 0.00 0.00 0.00 0.06 -0.35 0.37 -0.09 0.60 -0.60 14 1 0.01 0.01 0.00 -0.05 -0.02 0.01 0.02 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 105.04259 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 504.852623 730.357235 1169.060117 X 0.997808 -0.065731 0.007629 Y 0.065702 0.997831 0.004005 Z -0.007876 -0.003495 0.999963 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17156 0.11859 0.07409 Rotational constants (GHZ): 3.57479 2.47104 1.54375 Zero-point vibrational energy 303549.3 (Joules/Mol) 72.55003 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.77 252.75 383.98 421.73 489.00 (Kelvin) 501.93 600.27 799.30 884.20 1030.91 1097.18 1206.56 1371.50 1426.14 1511.20 1580.91 1611.00 1708.96 1782.38 1918.38 1969.77 1990.34 2037.40 2084.48 2194.16 2225.34 2379.72 2433.99 2512.76 4281.21 4311.60 4440.73 4497.02 4885.38 4985.24 5090.92 Zero-point correction= 0.115616 (Hartree/Particle) Thermal correction to Energy= 0.122586 Thermal correction to Enthalpy= 0.123530 Thermal correction to Gibbs Free Energy= 0.084445 Sum of electronic and zero-point Energies= -398.845999 Sum of electronic and thermal Energies= -398.839029 Sum of electronic and thermal Enthalpies= -398.838085 Sum of electronic and thermal Free Energies= -398.877170 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.924 24.930 82.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.865 Rotational 0.889 2.981 27.557 Vibrational 75.147 18.969 14.840 Vibration 1 0.600 1.961 3.829 Vibration 2 0.628 1.872 2.374 Vibration 3 0.672 1.734 1.616 Vibration 4 0.688 1.687 1.456 Vibration 5 0.720 1.596 1.213 Vibration 6 0.726 1.578 1.171 Vibration 7 0.780 1.433 0.901 Vibration 8 0.911 1.128 0.533 Vibration 9 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.143905D-38 -38.841924 -89.436835 Total V=0 0.217549D+15 14.337556 33.013443 Vib (Bot) 0.144696D-51 -51.839542 -119.364957 Vib (Bot) 1 0.249370D+01 0.396844 0.913767 Vib (Bot) 2 0.114502D+01 0.058813 0.135422 Vib (Bot) 3 0.725303D+00 -0.139481 -0.321166 Vib (Bot) 4 0.651301D+00 -0.186218 -0.428784 Vib (Bot) 5 0.546377D+00 -0.262507 -0.604446 Vib (Bot) 6 0.529252D+00 -0.276338 -0.636291 Vib (Bot) 7 0.421759D+00 -0.374936 -0.863321 Vib (Bot) 8 0.280980D+00 -0.551324 -1.269471 Vib (Bot) 9 0.239331D+00 -0.621002 -1.429909 Vib (V=0) 0.218745D+02 1.339938 3.085322 Vib (V=0) 1 0.304333D+01 0.483349 1.112953 Vib (V=0) 2 0.174943D+01 0.242896 0.559289 Vib (V=0) 3 0.138095D+01 0.140176 0.322768 Vib (V=0) 4 0.132109D+01 0.120933 0.278459 Vib (V=0) 5 0.124063D+01 0.093641 0.215617 Vib (V=0) 6 0.122808D+01 0.089228 0.205456 Vib (V=0) 7 0.115413D+01 0.062253 0.143343 Vib (V=0) 8 0.107354D+01 0.030819 0.070963 Vib (V=0) 9 0.105433D+01 0.022976 0.052903 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.423159D+08 7.626503 17.560673 Rotational 0.235025D+06 5.371115 12.367449 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015002 -0.000030374 0.000049716 2 6 0.000021746 0.000008586 -0.000008988 3 8 -0.000026815 0.000017864 0.000021752 4 8 -0.000026982 0.000020210 -0.000019549 5 6 -0.000002218 -0.000019781 -0.000041953 6 8 0.000000427 -0.000005484 -0.000086080 7 1 0.000019003 0.000026583 0.000034690 8 1 0.000019382 0.000001445 0.000000671 9 1 -0.000009681 0.000007215 0.000011190 10 1 0.000028999 -0.000001335 -0.000010996 11 7 -0.000025977 0.000017793 0.000006689 12 1 0.000002742 0.000014542 0.000026892 13 1 0.000026165 -0.000034878 0.000006780 14 1 -0.000041794 -0.000022387 0.000009186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086080 RMS 0.000025362 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062502 RMS 0.000017073 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00143 0.00507 0.00978 0.02303 0.03912 Eigenvalues --- 0.04015 0.04542 0.05272 0.05750 0.05998 Eigenvalues --- 0.07140 0.08145 0.10526 0.11747 0.13925 Eigenvalues --- 0.14339 0.15055 0.16578 0.19107 0.20776 Eigenvalues --- 0.21452 0.25195 0.26305 0.29124 0.31303 Eigenvalues --- 0.33423 0.34561 0.37598 0.38731 0.43383 Eigenvalues --- 0.44218 0.45639 0.47086 0.50400 0.64989 Eigenvalues --- 0.75794 Angle between quadratic step and forces= 74.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031701 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96000 0.00000 0.00000 -0.00007 -0.00007 2.95993 R2 2.90296 0.00000 0.00000 0.00002 0.00002 2.90298 R3 2.06508 0.00000 0.00000 0.00002 0.00002 2.06510 R4 2.84588 -0.00005 0.00000 -0.00016 -0.00016 2.84572 R5 2.37712 0.00000 0.00000 -0.00004 -0.00004 2.37708 R6 2.37259 0.00001 0.00000 0.00004 0.00004 2.37263 R7 2.66732 -0.00002 0.00000 -0.00002 -0.00002 2.66730 R8 2.07046 -0.00001 0.00000 -0.00002 -0.00002 2.07044 R9 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 R10 1.86922 0.00006 0.00000 0.00018 0.00018 1.86940 R11 1.93650 -0.00003 0.00000 -0.00005 -0.00005 1.93645 R12 1.93176 0.00000 0.00000 0.00001 0.00001 1.93178 R13 1.99476 -0.00003 0.00000 -0.00011 -0.00011 1.99466 A1 1.97112 0.00001 0.00000 0.00025 0.00025 1.97136 A2 1.90071 -0.00001 0.00000 -0.00015 -0.00015 1.90056 A3 1.83710 0.00002 0.00000 0.00009 0.00009 1.83719 A4 1.90754 0.00001 0.00000 0.00001 0.00001 1.90755 A5 1.96966 -0.00002 0.00000 -0.00006 -0.00006 1.96960 A6 1.87367 0.00000 0.00000 -0.00016 -0.00016 1.87352 A7 2.00892 0.00003 0.00000 0.00006 0.00006 2.00898 A8 2.02401 -0.00002 0.00000 -0.00008 -0.00008 2.02394 A9 2.25023 -0.00001 0.00000 0.00001 0.00001 2.25024 A10 1.91206 -0.00003 0.00000 -0.00009 -0.00009 1.91197 A11 1.92801 0.00000 0.00000 -0.00005 -0.00005 1.92796 A12 1.90402 0.00001 0.00000 -0.00002 -0.00002 1.90399 A13 1.88605 0.00001 0.00000 0.00009 0.00009 1.88615 A14 1.95494 0.00000 0.00000 -0.00004 -0.00004 1.95490 A15 1.87864 0.00000 0.00000 0.00011 0.00011 1.87876 A16 1.80652 -0.00004 0.00000 -0.00018 -0.00018 1.80634 A17 1.97190 0.00000 0.00000 -0.00006 -0.00006 1.97184 A18 1.99336 0.00003 0.00000 0.00025 0.00025 1.99361 A19 1.77118 -0.00003 0.00000 -0.00007 -0.00007 1.77111 A20 1.88600 -0.00001 0.00000 -0.00011 -0.00011 1.88589 A21 1.89363 0.00001 0.00000 -0.00013 -0.00013 1.89350 A22 1.94455 0.00001 0.00000 0.00012 0.00012 1.94467 D1 2.39145 0.00000 0.00000 0.00061 0.00061 2.39206 D2 -0.75673 -0.00001 0.00000 0.00045 0.00045 -0.75628 D3 -1.76923 0.00001 0.00000 0.00068 0.00068 -1.76855 D4 1.36577 0.00000 0.00000 0.00052 0.00052 1.36629 D5 0.23523 0.00001 0.00000 0.00047 0.00047 0.23570 D6 -2.91295 0.00000 0.00000 0.00031 0.00031 -2.91264 D7 1.08960 -0.00001 0.00000 -0.00024 -0.00024 1.08936 D8 -3.11784 -0.00001 0.00000 -0.00021 -0.00021 -3.11805 D9 -1.05613 0.00000 0.00000 -0.00012 -0.00012 -1.05625 D10 -1.02904 -0.00001 0.00000 -0.00022 -0.00022 -1.02926 D11 1.04670 -0.00001 0.00000 -0.00019 -0.00019 1.04652 D12 3.10841 0.00000 0.00000 -0.00009 -0.00009 3.10832 D13 -3.11247 0.00001 0.00000 0.00001 0.00001 -3.11246 D14 -1.03673 0.00001 0.00000 0.00004 0.00004 -1.03669 D15 1.02498 0.00002 0.00000 0.00014 0.00014 1.02512 D16 1.77568 0.00000 0.00000 -0.00046 -0.00046 1.77522 D17 -2.34243 0.00001 0.00000 -0.00047 -0.00047 -2.34290 D18 -0.24824 0.00002 0.00000 -0.00024 -0.00024 -0.24848 D19 -0.38147 -0.00001 0.00000 -0.00079 -0.00079 -0.38227 D20 1.78360 -0.00001 0.00000 -0.00080 -0.00080 1.78280 D21 -2.40539 0.00000 0.00000 -0.00057 -0.00057 -2.40597 D22 -2.48439 0.00000 0.00000 -0.00066 -0.00066 -2.48506 D23 -0.31931 0.00000 0.00000 -0.00067 -0.00067 -0.31998 D24 1.77488 0.00001 0.00000 -0.00045 -0.00045 1.77443 D25 -0.79179 0.00000 0.00000 0.00006 0.00006 -0.79173 D26 -2.89328 0.00001 0.00000 0.00012 0.00012 -2.89316 D27 1.32346 -0.00001 0.00000 -0.00005 -0.00005 1.32341 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001145 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-4.316777D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5664 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5362 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,11) 1.506 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.2579 -DE/DX = 0.0 ! ! R6 R(2,4) 1.2555 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4115 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0956 -DE/DX = 0.0 ! ! R9 R(5,9) 1.1041 -DE/DX = 0.0 ! ! R10 R(6,7) 0.9891 -DE/DX = 0.0001 ! ! R11 R(11,12) 1.0248 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0222 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0556 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.9367 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.9026 -DE/DX = 0.0 ! ! A3 A(2,1,11) 105.2581 -DE/DX = 0.0 ! ! A4 A(5,1,10) 109.294 -DE/DX = 0.0 ! ! A5 A(5,1,11) 112.8531 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.3537 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1026 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.9674 -DE/DX = 0.0 ! ! A9 A(3,2,4) 128.9287 -DE/DX = 0.0 ! ! A10 A(1,5,6) 109.5528 -DE/DX = 0.0 ! ! A11 A(1,5,8) 110.4671 -DE/DX = 0.0 ! ! A12 A(1,5,9) 109.092 -DE/DX = 0.0 ! ! A13 A(6,5,8) 108.0628 -DE/DX = 0.0 ! ! A14 A(6,5,9) 112.01 -DE/DX = 0.0 ! ! A15 A(8,5,9) 107.6383 -DE/DX = 0.0 ! ! A16 A(5,6,7) 103.5057 -DE/DX = 0.0 ! ! A17 A(1,11,12) 112.9817 -DE/DX = 0.0 ! ! A18 A(1,11,13) 114.2112 -DE/DX = 0.0 ! ! A19 A(1,11,14) 101.481 -DE/DX = 0.0 ! ! A20 A(12,11,13) 108.06 -DE/DX = 0.0 ! ! A21 A(12,11,14) 108.4967 -DE/DX = 0.0 ! ! A22 A(13,11,14) 111.4143 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 137.0202 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -43.3574 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -101.3694 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) 78.253 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 13.4777 -DE/DX = 0.0 ! ! D6 D(11,1,2,4) -166.8999 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 62.4296 -DE/DX = 0.0 ! ! D8 D(2,1,5,8) -178.6392 -DE/DX = 0.0 ! ! D9 D(2,1,5,9) -60.5118 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -58.9596 -DE/DX = 0.0 ! ! D11 D(10,1,5,8) 59.9716 -DE/DX = 0.0 ! ! D12 D(10,1,5,9) 178.099 -DE/DX = 0.0 ! ! D13 D(11,1,5,6) -178.3316 -DE/DX = 0.0 ! ! D14 D(11,1,5,8) -59.4004 -DE/DX = 0.0 ! ! D15 D(11,1,5,9) 58.727 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) 101.7389 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -134.2113 -DE/DX = 0.0 ! ! D18 D(2,1,11,14) -14.2231 -DE/DX = 0.0 ! ! D19 D(5,1,11,12) -21.8568 -DE/DX = 0.0 ! ! D20 D(5,1,11,13) 102.1929 -DE/DX = 0.0 ! ! D21 D(5,1,11,14) -137.8189 -DE/DX = 0.0 ! ! D22 D(10,1,11,12) -142.3451 -DE/DX = 0.0 ! ! D23 D(10,1,11,13) -18.2953 -DE/DX = 0.0 ! ! D24 D(10,1,11,14) 101.6929 -DE/DX = 0.0 ! ! D25 D(1,5,6,7) -45.3664 -DE/DX = 0.0 ! ! D26 D(8,5,6,7) -165.7729 -DE/DX = 0.0 ! ! 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LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 4 minutes 11.8 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:00:51 2019.