Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385230/Gau-13227.inp" -scrdir="/scratch/webmo-13362/385230/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13228. 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-cysteine 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 S 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 120.393 A2 112.09938 A3 112.09095 A4 108.83404 A5 108.8994 A6 112.3353 A7 112.06022 A8 108.33598 A9 110.21191 A10 110.59727 A11 112.40019 A12 112.4407 D1 -169.14895 D2 139.722 D3 81.40399 D4 -75.30428 D5 -160.43854 D6 -38.32685 D7 -97.87175 D8 19.74575 D9 62.76531 D10 -177.5329 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) -157.182 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) -59.8124 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 1.521053 3 8 0 1.037669 0.000000 2.129679 4 8 0 -1.189450 -0.227998 2.012817 5 6 0 -1.089660 -0.923380 -0.579702 6 16 0 -2.322848 -0.237248 -0.566055 7 1 0 -2.649177 -0.213863 0.317098 8 1 0 -0.886884 -1.204704 -1.640786 9 1 0 -1.204159 -1.861672 0.014861 10 1 0 -0.145230 1.050419 -0.351436 11 7 0 1.341581 -0.481564 -0.524779 12 1 0 1.530008 -1.536133 -0.211768 13 1 0 1.396922 -0.454310 -1.637422 14 1 0 2.191224 0.134641 -0.149646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521053 0.000000 3 O 2.369027 1.202989 0.000000 4 O 2.349086 1.307137 2.241807 0.000000 5 C 1.541443 2.540308 3.566358 2.686014 0.000000 6 S 2.402567 3.131761 4.314666 2.816958 1.411281 7 H 2.676644 2.917770 4.113881 2.237512 1.933845 8 H 2.220373 3.497871 4.401321 3.793984 1.116316 9 H 2.217215 2.680380 3.600565 2.580878 1.116695 10 H 1.117130 2.151903 2.942544 2.883477 2.199985 11 N 1.518926 2.493426 2.714851 3.593021 2.471669 12 H 2.178411 2.775482 2.843322 3.749060 2.715420 13 H 2.199759 3.483354 3.811366 4.479373 2.742606 14 H 2.200451 2.758772 2.558152 4.029480 3.473983 6 7 8 9 10 6 S 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 2.538930 2.883591 2.701491 3.120220 0.000000 11 N 3.672796 4.087366 2.595084 2.945624 2.141874 12 H 4.081314 4.415165 2.827243 2.762790 3.084831 13 H 3.877065 4.499875 2.403929 3.387673 2.509223 14 H 4.548466 4.875324 3.673159 3.942202 2.517615 11 12 13 14 11 N 0.000000 12 H 1.116063 0.000000 13 H 1.114352 1.794587 0.000000 14 H 1.114598 1.797930 1.786409 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.325882 0.532356 -0.348735 2 6 0 -1.075786 -0.768890 -0.107894 3 8 0 -2.275771 -0.773074 -0.023041 4 8 0 -0.270873 -1.749072 0.208280 5 6 0 0.968939 0.617768 0.483243 6 16 0 1.984137 -0.105690 -0.178344 7 1 0 1.830118 -1.026985 -0.057973 8 1 0 1.335712 1.666616 0.590739 9 1 0 0.840149 0.186114 1.505052 10 1 0 -0.099479 0.610729 -1.439872 11 7 0 -1.197269 1.717823 0.028741 12 1 0 -1.441903 1.694417 1.117411 13 1 0 -0.698602 2.693333 -0.174956 14 1 0 -2.161786 1.731814 -0.529684 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5028090 1.7895440 1.2575493 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.4357017462 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 -0.325882 0.532356 -0.348735 2 C 2 1.9255 1.100 -1.075786 -0.768890 -0.107894 3 O 3 1.7500 1.100 -2.275771 -0.773074 -0.023041 4 O 4 1.7500 1.100 -0.270873 -1.749072 0.208280 5 C 5 1.9255 1.100 0.968939 0.617768 0.483243 6 S 6 2.0175 1.100 1.984137 -0.105690 -0.178344 7 H 7 1.4430 1.100 1.830118 -1.026985 -0.057973 8 H 8 1.4430 1.100 1.335712 1.666616 0.590739 9 H 9 1.4430 1.100 0.840149 0.186114 1.505052 10 H 10 1.4430 1.100 -0.099479 0.610729 -1.439872 11 N 11 1.8300 1.100 -1.197269 1.717823 0.028741 12 H 12 1.4430 1.100 -1.441903 1.694417 1.117411 13 H 13 1.4430 1.100 -0.698602 2.693333 -0.174956 14 H 14 1.4430 1.100 -2.161786 1.731814 -0.529684 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.94D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. 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= 4583088. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 164. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 833 187. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 9.51D-12 for 840 836. Error on total polarization charges = 0.00767 SCF Done: E(RB3LYP) = -721.577148228 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0029 ********************************************************************** 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) (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 -- -88.81515 -19.09076 -19.06453 -14.47401 -10.26669 Alpha occ. eigenvalues -- -10.24859 -10.21074 -7.91654 -5.88173 -5.87287 Alpha occ. eigenvalues -- -5.86649 -1.03260 -0.97260 -0.92948 -0.90208 Alpha occ. eigenvalues -- -0.73507 -0.66168 -0.57224 -0.56127 -0.52193 Alpha occ. eigenvalues -- -0.51149 -0.48424 -0.44041 -0.43156 -0.41263 Alpha occ. eigenvalues -- -0.38789 -0.36743 -0.30403 -0.24216 -0.23414 Alpha occ. eigenvalues -- -0.22514 -0.20864 Alpha virt. eigenvalues -- 0.01058 0.05398 0.06458 0.06877 0.09307 Alpha virt. eigenvalues -- 0.10424 0.13300 0.14063 0.16183 0.20846 Alpha virt. eigenvalues -- 0.21291 0.27475 0.31825 0.33796 0.37404 Alpha virt. eigenvalues -- 0.39956 0.41662 0.43182 0.54012 0.56817 Alpha virt. eigenvalues -- 0.58437 0.59594 0.62657 0.63522 0.67047 Alpha virt. eigenvalues -- 0.68764 0.69723 0.70699 0.74291 0.76211 Alpha virt. eigenvalues -- 0.77298 0.79312 0.80197 0.81232 0.81952 Alpha virt. eigenvalues -- 0.85215 0.87240 0.88431 0.90644 0.92141 Alpha virt. eigenvalues -- 0.97076 1.03014 1.03648 1.10917 1.14799 Alpha virt. eigenvalues -- 1.15189 1.21141 1.24435 1.32436 1.37556 Alpha virt. eigenvalues -- 1.39984 1.52843 1.55507 1.59745 1.67289 Alpha virt. eigenvalues -- 1.71702 1.75962 1.77301 1.80460 1.81713 Alpha virt. eigenvalues -- 1.87233 1.88951 1.91253 1.93746 1.97121 Alpha virt. eigenvalues -- 1.99049 2.02455 2.03560 2.12587 2.13607 Alpha virt. eigenvalues -- 2.14106 2.19756 2.29452 2.32707 2.40728 Alpha virt. eigenvalues -- 2.48072 2.58471 2.60162 2.66637 2.76355 Alpha virt. eigenvalues -- 2.86159 2.94602 3.02541 3.16982 3.70399 Alpha virt. eigenvalues -- 3.90394 4.00107 4.16357 4.31780 4.36330 Alpha virt. eigenvalues -- 4.58406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.745454 0.199920 -0.141592 -0.154415 0.309157 -0.109692 2 C 0.199920 4.279907 0.547786 0.497976 -0.032475 -0.012862 3 O -0.141592 0.547786 8.238717 -0.096188 0.000611 -0.000124 4 O -0.154415 0.497976 -0.096188 8.395138 0.009524 -0.009881 5 C 0.309157 -0.032475 0.000611 0.009524 5.190349 0.252245 6 S -0.109692 -0.012862 -0.000124 -0.009881 0.252245 16.017427 7 H -0.008884 0.003170 0.000185 0.023237 -0.028990 0.230377 8 H -0.053319 0.002626 -0.000068 0.000709 0.394462 -0.094751 9 H -0.053351 -0.002241 -0.000283 0.007263 0.364997 -0.056770 10 H 0.360616 -0.015783 0.000889 0.001066 -0.041781 0.010326 11 N 0.087495 -0.024148 -0.000426 0.002308 -0.053118 0.013521 12 H -0.025696 0.001112 0.004405 0.000106 -0.002074 0.000314 13 H -0.019908 0.001706 0.000288 -0.000069 -0.000157 -0.000180 14 H -0.019921 0.002271 0.015347 0.000254 0.004519 -0.000824 7 8 9 10 11 12 1 C -0.008884 -0.053319 -0.053351 0.360616 0.087495 -0.025696 2 C 0.003170 0.002626 -0.002241 -0.015783 -0.024148 0.001112 3 O 0.000185 -0.000068 -0.000283 0.000889 -0.000426 0.004405 4 O 0.023237 0.000709 0.007263 0.001066 0.002308 0.000106 5 C -0.028990 0.394462 0.364997 -0.041781 -0.053118 -0.002074 6 S 0.230377 -0.094751 -0.056770 0.010326 0.013521 0.000314 7 H 0.554736 0.012094 -0.017598 -0.001967 0.000092 -0.000027 8 H 0.012094 0.538469 -0.014682 -0.000448 0.000506 -0.000113 9 H -0.017598 -0.014682 0.561861 0.003812 0.002092 0.002082 10 H -0.001967 -0.000448 0.003812 0.496318 -0.031983 0.003162 11 N 0.000092 0.000506 0.002092 -0.031983 6.894343 0.286757 12 H -0.000027 -0.000113 0.002082 0.003162 0.286757 0.324502 13 H -0.000002 0.002620 0.000028 -0.002030 0.282610 -0.012410 14 H -0.000005 -0.000136 -0.000132 -0.000834 0.269064 -0.010561 13 14 1 C -0.019908 -0.019921 2 C 0.001706 0.002271 3 O 0.000288 0.015347 4 O -0.000069 0.000254 5 C -0.000157 0.004519 6 S -0.000180 -0.000824 7 H -0.000002 -0.000005 8 H 0.002620 -0.000136 9 H 0.000028 -0.000132 10 H -0.002030 -0.000834 11 N 0.282610 0.269064 12 H -0.012410 -0.010561 13 H 0.332529 -0.012164 14 H -0.012164 0.328956 Mulliken charges: 1 1 C -0.115864 2 C 0.551035 3 O -0.569547 4 O -0.677028 5 C -0.367270 6 S -0.239127 7 H 0.233580 8 H 0.212031 9 H 0.202921 10 H 0.218634 11 N -0.729112 12 H 0.428442 13 H 0.427139 14 H 0.424166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102770 2 C 0.551035 3 O -0.569547 4 O -0.677028 5 C 0.047682 6 S -0.005546 11 N 0.550635 Electronic spatial extent (au): = 913.4936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3462 Y= 13.0058 Z= 0.5537 Tot= 13.0870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1517 YY= -40.5234 ZZ= -45.1335 XY= -14.6337 XZ= 2.0854 YZ= 1.9633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.8822 YY= 7.7462 ZZ= 3.1360 XY= -14.6337 XZ= 2.0854 YZ= 1.9633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6276 YYY= 58.5263 ZZZ= 4.8826 XYY= -9.4245 XXY= 23.4691 XXZ= 2.5351 XZZ= -9.5549 YZZ= 5.2086 YYZ= -1.9661 XYZ= 0.3489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -796.3713 YYYY= -293.8574 ZZZZ= -81.2351 XXXY= -70.7798 XXXZ= 6.5925 YYYX= -50.3436 YYYZ= 2.4486 ZZZX= 2.6541 ZZZY= 2.6828 XXYY= -145.2101 XXZZ= -127.2391 YYZZ= -67.2371 XXYZ= 1.8982 YYXZ= 2.0297 ZZXY= -9.6557 N-N= 4.024357017462D+02 E-N=-2.510154861932D+03 KE= 7.194930857055D+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 0.028147805 0.002376424 -0.019771503 2 6 -0.096685173 -0.041488421 0.011989918 3 8 0.065718048 0.012753385 0.023435727 4 8 0.034923116 0.018291139 -0.012497874 5 6 0.349114812 -0.201777894 0.004321705 6 16 -0.199030508 0.204916785 -0.656893440 7 1 -0.224044688 0.013359343 0.637745375 8 1 0.009950554 -0.001166623 0.014015213 9 1 0.023382895 0.002112295 -0.007607129 10 1 0.003812677 -0.016052823 -0.003281057 11 7 0.056632280 -0.013115752 -0.018026281 12 1 -0.006740074 0.054534761 -0.015028079 13 1 -0.002768487 -0.001791197 0.055457615 14 1 -0.042413258 -0.032951423 -0.013860192 ------------------------------------------------------------------- Cartesian Forces: Max 0.656893440 RMS 0.166638008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.676004314 RMS 0.106819578 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 0.04146 Eigenvalues --- 0.04745 0.05195 0.05368 0.05468 0.05480 Eigenvalues --- 0.05512 0.05612 0.12781 0.14279 0.15946 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17952 Eigenvalues --- 0.21989 0.25000 0.25000 0.28392 0.30265 Eigenvalues --- 0.30470 0.31857 0.31901 0.31940 0.31966 Eigenvalues --- 0.32118 0.32144 0.65249 1.03335 1.15533 Eigenvalues --- 1.23504 RFO step: Lambda=-4.44235763D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.05038530 RMS(Int)= 0.00336676 Iteration 2 RMS(Cart)= 0.00284848 RMS(Int)= 0.00010703 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00010698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87437 0.02293 0.00000 0.01722 0.01722 2.89160 R2 2.91290 0.02143 0.00000 0.01651 0.01651 2.92942 R3 2.11107 -0.01456 0.00000 -0.01071 -0.01071 2.10036 R4 2.87035 -0.00091 0.00000 -0.00068 -0.00068 2.86967 R5 2.27332 0.06855 0.00000 0.02603 0.02603 2.29935 R6 2.47013 -0.03968 0.00000 -0.02030 -0.02030 2.44983 R7 2.66694 0.47562 0.00000 0.16682 0.16682 2.83376 R8 2.10953 -0.01123 0.00000 -0.00825 -0.00825 2.10128 R9 2.11025 -0.00822 0.00000 -0.00604 -0.00604 2.10420 R10 1.77975 0.67600 0.00000 0.22585 0.22585 2.00560 R11 2.10905 -0.05689 0.00000 -0.04178 -0.04178 2.06727 R12 2.10582 -0.05555 0.00000 -0.04070 -0.04070 2.06512 R13 2.10628 -0.05522 0.00000 -0.04047 -0.04047 2.06581 A1 1.95636 0.00877 0.00000 0.00868 0.00874 1.96510 A2 1.89082 0.00628 0.00000 0.00592 0.00588 1.89670 A3 1.92356 -0.01883 0.00000 -0.01725 -0.01730 1.90627 A4 1.93163 -0.00806 0.00000 -0.00715 -0.00716 1.92447 A5 1.88023 0.01280 0.00000 0.01146 0.01151 1.89174 A6 1.87994 -0.00171 0.00000 -0.00241 -0.00240 1.87754 A7 2.10125 -0.02109 0.00000 -0.01660 -0.01666 2.08460 A8 1.95650 0.01509 0.00000 0.01264 0.01258 1.96909 A9 2.20754 0.00878 0.00000 0.00754 0.00749 2.21502 A10 1.89951 0.04976 0.00000 0.04313 0.04325 1.94276 A11 1.96062 -0.01799 0.00000 -0.01697 -0.01717 1.94345 A12 1.95582 -0.02503 0.00000 -0.02313 -0.02344 1.93238 A13 1.86548 -0.01140 0.00000 -0.00803 -0.00785 1.85763 A14 1.88995 0.00042 0.00000 0.00425 0.00445 1.89440 A15 1.88911 0.00514 0.00000 0.00190 0.00149 1.89059 A16 1.90065 -0.01981 0.00000 -0.01839 -0.01839 1.88226 A17 1.93029 0.00264 0.00000 0.00234 0.00234 1.93263 A18 1.96175 0.00108 0.00000 0.00121 0.00121 1.96296 A19 1.96246 -0.00273 0.00000 -0.00263 -0.00263 1.95983 A20 1.87000 -0.00078 0.00000 -0.00053 -0.00053 1.86946 A21 1.87475 -0.00250 0.00000 -0.00271 -0.00271 1.87204 A22 1.85946 0.00218 0.00000 0.00222 0.00222 1.86167 D1 2.43861 0.01087 0.00000 0.01227 0.01223 2.45084 D2 -0.51360 -0.00505 0.00000 -0.00754 -0.00758 -0.52118 D3 -1.70818 0.01076 0.00000 0.01299 0.01303 -1.69516 D4 1.62279 -0.00516 0.00000 -0.00681 -0.00679 1.61601 D5 0.34463 0.00173 0.00000 0.00379 0.00380 0.34843 D6 -2.60758 -0.01420 0.00000 -0.01601 -0.01601 -2.62359 D7 1.42077 0.01008 0.00000 0.01030 0.01023 1.43100 D8 -2.80018 0.01731 0.00000 0.01802 0.01782 -2.78236 D9 -0.66893 -0.00773 0.00000 -0.00910 -0.00893 -0.67786 D10 -0.69225 0.00169 0.00000 0.00180 0.00177 -0.69048 D11 1.36999 0.00892 0.00000 0.00952 0.00936 1.37935 D12 -2.78195 -0.01612 0.00000 -0.01760 -0.01739 -2.79934 D13 -2.74334 0.00067 0.00000 0.00190 0.00190 -2.74145 D14 -0.68111 0.00789 0.00000 0.00963 0.00949 -0.67162 D15 1.45014 -0.01715 0.00000 -0.01749 -0.01727 1.43288 D16 1.09546 0.00273 0.00000 0.00266 0.00262 1.09808 D17 -3.09853 0.00428 0.00000 0.00441 0.00437 -3.09417 D18 -1.00026 0.00592 0.00000 0.00626 0.00622 -0.99404 D19 -1.04392 -0.00469 0.00000 -0.00477 -0.00475 -1.04867 D20 1.04527 -0.00313 0.00000 -0.00302 -0.00300 1.04226 D21 -3.13964 -0.00149 0.00000 -0.00117 -0.00115 -3.14079 D22 -3.12820 -0.00121 0.00000 -0.00126 -0.00124 -3.12944 D23 -1.03901 0.00034 0.00000 0.00049 0.00051 -1.03850 D24 1.05926 0.00198 0.00000 0.00234 0.00236 1.06163 D25 -1.31431 0.00145 0.00000 0.00123 0.00109 -1.31322 D26 2.84755 0.00156 0.00000 0.00189 0.00180 2.84935 D27 0.81585 0.00128 0.00000 0.00170 0.00193 0.81778 Item Value Threshold Converged? Maximum Force 0.676004 0.000450 NO RMS Force 0.106820 0.000300 NO Maximum Displacement 0.274079 0.001800 NO RMS Displacement 0.052132 0.001200 NO Predicted change in Energy=-1.997719D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012421 -0.004261 -0.008205 2 6 0 0.020396 -0.005806 1.521940 3 8 0 1.083139 -0.000239 2.114442 4 8 0 -1.153556 -0.214826 2.030652 5 6 0 -1.088489 -0.921927 -0.598922 6 16 0 -2.419521 -0.231604 -0.620937 7 1 0 -2.794213 -0.215885 0.371916 8 1 0 -0.861393 -1.200985 -1.651058 9 1 0 -1.184322 -1.856811 -0.001692 10 1 0 -0.126119 1.040147 -0.362281 11 7 0 1.360372 -0.485474 -0.515654 12 1 0 1.544825 -1.518128 -0.205274 13 1 0 1.429448 -0.460209 -1.605991 14 1 0 2.187006 0.120196 -0.135021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530167 0.000000 3 O 2.377411 1.216763 0.000000 4 O 2.358130 1.296395 2.248526 0.000000 5 C 1.550180 2.562608 3.595528 2.723763 0.000000 6 S 2.518226 3.255166 4.450219 2.938345 1.499559 7 H 2.840153 3.047739 4.256378 2.333059 2.085789 8 H 2.212389 3.503416 4.404769 3.822677 1.111951 9 H 2.205488 2.683099 3.614728 2.612945 1.113497 10 H 1.111464 2.160041 2.945992 2.890798 2.198156 11 N 1.518566 2.485438 2.688813 3.588420 2.488843 12 H 2.163075 2.755770 2.810378 3.738880 2.728508 13 H 2.183752 3.460615 3.764721 4.467359 2.750886 14 H 2.181833 2.730493 2.508607 3.995214 3.468442 6 7 8 9 10 6 S 0.000000 7 H 1.061319 0.000000 8 H 2.104427 2.966250 0.000000 9 H 2.133186 2.328942 1.804107 0.000000 10 H 2.635137 3.038978 2.687796 3.105187 0.000000 11 N 3.789871 4.256880 2.595638 2.936016 2.135579 12 H 4.188551 4.566863 2.825024 2.757607 3.059654 13 H 3.979592 4.670238 2.408056 3.369876 2.493526 14 H 4.645425 5.018215 3.651935 3.910522 2.499701 11 12 13 14 11 N 0.000000 12 H 1.093954 0.000000 13 H 1.092814 1.759122 0.000000 14 H 1.093180 1.761090 1.753430 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.350420 0.534387 -0.346435 2 6 0 -1.099989 -0.777019 -0.101952 3 8 0 -2.314743 -0.767571 -0.032702 4 8 0 -0.310148 -1.757618 0.206619 5 6 0 0.953305 0.639195 0.485656 6 16 0 2.081981 -0.094499 -0.174996 7 1 0 1.925859 -1.133636 -0.025936 8 1 0 1.283248 1.695946 0.589819 9 1 0 0.804959 0.216681 1.505142 10 1 0 -0.122493 0.617099 -1.431128 11 7 0 -1.249823 1.700732 0.023370 12 1 0 -1.497312 1.676305 1.088681 13 1 0 -0.782399 2.668195 -0.176058 14 1 0 -2.193038 1.688417 -0.529113 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5071151 1.6785221 1.2013868 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.6235583401 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 -0.350420 0.534387 -0.346435 2 C 2 1.9255 1.100 -1.099989 -0.777019 -0.101952 3 O 3 1.7500 1.100 -2.314743 -0.767571 -0.032702 4 O 4 1.7500 1.100 -0.310148 -1.757618 0.206619 5 C 5 1.9255 1.100 0.953305 0.639195 0.485656 6 S 6 2.0175 1.100 2.081981 -0.094499 -0.174996 7 H 7 1.4430 1.100 1.925859 -1.133636 -0.025936 8 H 8 1.4430 1.100 1.283248 1.695946 0.589819 9 H 9 1.4430 1.100 0.804959 0.216681 1.505142 10 H 10 1.4430 1.100 -0.122493 0.617099 -1.431128 11 N 11 1.8300 1.100 -1.249823 1.700732 0.023370 12 H 12 1.4430 1.100 -1.497312 1.676305 1.088681 13 H 13 1.4430 1.100 -0.782399 2.668195 -0.176058 14 H 14 1.4430 1.100 -2.193038 1.688417 -0.529113 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 3.03D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000939 0.002616 -0.002732 Ang= 0.45 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. 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= 4627692. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 5.05D-15 for 1220 100. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 786. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-13 for 918 904. Error on total polarization charges = 0.00766 SCF Done: E(RB3LYP) = -721.764623004 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0043 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 0.014304126 0.002457371 -0.015179153 2 6 -0.075105139 -0.036179107 0.015483077 3 8 0.047527707 0.011350026 0.013144489 4 8 0.029282178 0.015966558 -0.012814728 5 6 0.215486836 -0.117357344 0.015799325 6 16 -0.154023034 0.126760543 -0.334546002 7 1 -0.104856548 0.001047732 0.311755751 8 1 0.005466723 -0.000323218 0.011146323 9 1 0.017496128 0.003394652 -0.007658037 10 1 0.003558376 -0.012192691 -0.002870147 11 7 0.044559579 -0.011118780 -0.017023953 12 1 -0.005421870 0.044249399 -0.011765381 13 1 -0.002986571 -0.001386618 0.044536744 14 1 -0.035288493 -0.026668524 -0.010008307 ------------------------------------------------------------------- Cartesian Forces: Max 0.334546002 RMS 0.090119026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.328684496 RMS 0.057554061 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= -1.87D-01 DEPred=-2.00D-01 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.1046D-01 Trust test= 9.38D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07638311 RMS(Int)= 0.03598687 Iteration 2 RMS(Cart)= 0.03367248 RMS(Int)= 0.00668331 Iteration 3 RMS(Cart)= 0.00586181 RMS(Int)= 0.00064961 Iteration 4 RMS(Cart)= 0.00001030 RMS(Int)= 0.00064959 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89160 0.01583 0.03444 0.00000 0.03444 2.92604 R2 2.92942 0.00784 0.03302 0.00000 0.03302 2.96244 R3 2.10036 -0.01099 -0.02141 0.00000 -0.02141 2.07895 R4 2.86967 -0.00277 -0.00136 0.00000 -0.00136 2.86831 R5 2.29935 0.04797 0.05206 0.00000 0.05206 2.35140 R6 2.44983 -0.03412 -0.04060 0.00000 -0.04060 2.40924 R7 2.83376 0.28895 0.33364 0.00000 0.33364 3.16740 R8 2.10128 -0.00935 -0.01649 0.00000 -0.01649 2.08479 R9 2.10420 -0.00846 -0.01208 0.00000 -0.01208 2.09212 R10 2.00560 0.32868 0.45170 0.00000 0.45170 2.45730 R11 2.06727 -0.04603 -0.08356 0.00000 -0.08356 1.98371 R12 2.06512 -0.04465 -0.08140 0.00000 -0.08140 1.98372 R13 2.06581 -0.04494 -0.08095 0.00000 -0.08095 1.98486 A1 1.96510 0.00563 0.01748 0.00000 0.01780 1.98290 A2 1.89670 0.00467 0.01175 0.00000 0.01150 1.90820 A3 1.90627 -0.01319 -0.03459 0.00000 -0.03484 1.87142 A4 1.92447 -0.00532 -0.01433 0.00000 -0.01439 1.91007 A5 1.89174 0.00955 0.02302 0.00000 0.02330 1.91504 A6 1.87754 -0.00185 -0.00480 0.00000 -0.00474 1.87280 A7 2.08460 -0.01775 -0.03331 0.00000 -0.03365 2.05095 A8 1.96909 0.01067 0.02517 0.00000 0.02483 1.99392 A9 2.21502 0.00935 0.01498 0.00000 0.01464 2.22966 A10 1.94276 0.02758 0.08650 0.00000 0.08705 2.02981 A11 1.94345 -0.01047 -0.03435 0.00000 -0.03542 1.90803 A12 1.93238 -0.01679 -0.04689 0.00000 -0.04865 1.88373 A13 1.85763 -0.00598 -0.01570 0.00000 -0.01466 1.84297 A14 1.89440 0.00391 0.00891 0.00000 0.00998 1.90438 A15 1.89059 0.00201 0.00297 0.00000 0.00043 1.89102 A16 1.88226 -0.02476 -0.03679 0.00000 -0.03679 1.84547 A17 1.93263 0.00208 0.00468 0.00000 0.00468 1.93730 A18 1.96296 0.00140 0.00241 0.00000 0.00240 1.96536 A19 1.95983 -0.00463 -0.00526 0.00000 -0.00525 1.95458 A20 1.86946 -0.00039 -0.00107 0.00000 -0.00109 1.86838 A21 1.87204 -0.00146 -0.00542 0.00000 -0.00542 1.86662 A22 1.86167 0.00305 0.00443 0.00000 0.00444 1.86611 D1 2.45084 0.00899 0.02446 0.00000 0.02425 2.47509 D2 -0.52118 -0.00531 -0.01516 0.00000 -0.01540 -0.53658 D3 -1.69516 0.00927 0.02605 0.00000 0.02624 -1.66891 D4 1.61601 -0.00503 -0.01357 0.00000 -0.01341 1.60259 D5 0.34843 0.00234 0.00761 0.00000 0.00768 0.35611 D6 -2.62359 -0.01196 -0.03202 0.00000 -0.03198 -2.65557 D7 1.43100 0.00717 0.02047 0.00000 0.02008 1.45108 D8 -2.78236 0.01091 0.03564 0.00000 0.03434 -2.74802 D9 -0.67786 -0.00494 -0.01786 0.00000 -0.01680 -0.69466 D10 -0.69048 0.00111 0.00355 0.00000 0.00341 -0.68706 D11 1.37935 0.00484 0.01872 0.00000 0.01768 1.39703 D12 -2.79934 -0.01101 -0.03478 0.00000 -0.03347 -2.83280 D13 -2.74145 0.00072 0.00380 0.00000 0.00378 -2.73766 D14 -0.67162 0.00446 0.01897 0.00000 0.01805 -0.65358 D15 1.43288 -0.01139 -0.03453 0.00000 -0.03310 1.39978 D16 1.09808 0.00121 0.00524 0.00000 0.00498 1.10306 D17 -3.09417 0.00310 0.00873 0.00000 0.00849 -3.08568 D18 -0.99404 0.00474 0.01244 0.00000 0.01219 -0.98185 D19 -1.04867 -0.00352 -0.00950 0.00000 -0.00938 -1.05806 D20 1.04226 -0.00164 -0.00601 0.00000 -0.00588 1.03639 D21 -3.14079 0.00001 -0.00230 0.00000 -0.00218 3.14021 D22 -3.12944 -0.00141 -0.00247 0.00000 -0.00235 -3.13179 D23 -1.03850 0.00047 0.00102 0.00000 0.00115 -1.03734 D24 1.06163 0.00212 0.00473 0.00000 0.00485 1.06648 D25 -1.31322 0.00158 0.00218 0.00000 0.00135 -1.31187 D26 2.84935 0.00206 0.00361 0.00000 0.00300 2.85236 D27 0.81778 0.00089 0.00386 0.00000 0.00529 0.82307 Item Value Threshold Converged? Maximum Force 0.328684 0.000450 NO RMS Force 0.057554 0.000300 NO Maximum Displacement 0.552195 0.001800 NO RMS Displacement 0.104923 0.001200 NO Predicted change in Energy=-4.252156D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038480 -0.010631 -0.022207 2 6 0 0.063958 -0.016255 1.525967 3 8 0 1.176747 -0.001568 2.082558 4 8 0 -1.077543 -0.186259 2.067702 5 6 0 -1.087134 -0.913447 -0.634955 6 16 0 -2.613308 -0.228583 -0.740381 7 1 0 -3.086422 -0.233253 0.470834 8 1 0 -0.813202 -1.187825 -1.667805 9 1 0 -1.146540 -1.840225 -0.032270 10 1 0 -0.084820 1.022132 -0.380660 11 7 0 1.397209 -0.493718 -0.495849 12 1 0 1.571711 -1.483135 -0.191627 13 1 0 1.491354 -0.471958 -1.541132 14 1 0 2.179504 0.088914 -0.106262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548394 0.000000 3 O 2.392857 1.244310 0.000000 4 O 2.375726 1.274913 2.261892 0.000000 5 C 1.567656 2.607595 3.652609 2.798795 0.000000 6 S 2.755950 3.514139 4.731283 3.200890 1.676115 7 H 3.171382 3.329458 4.563545 2.566669 2.383818 8 H 2.195255 3.513142 4.408211 3.876471 1.103223 9 H 2.179860 2.687057 3.640168 2.673995 1.107103 10 H 1.100132 2.176146 2.950755 2.905200 2.194485 11 N 1.517845 2.468455 2.634197 3.576412 2.523387 12 H 2.132549 2.715729 2.742800 3.715508 2.755093 13 H 2.151929 3.413535 3.667611 4.438979 2.768513 14 H 2.144984 2.674092 2.409282 3.925582 3.457624 6 7 8 9 10 6 S 0.000000 7 H 1.300347 0.000000 8 H 2.240679 3.263819 0.000000 9 H 2.291336 2.568777 1.792126 0.000000 10 H 2.843754 3.363131 2.659171 3.072737 0.000000 11 N 4.026704 4.594047 2.596379 2.915244 2.123083 12 H 4.403341 4.868189 2.820305 2.746234 3.009350 13 H 4.189114 5.006098 2.416504 3.332762 2.462381 14 H 4.844993 5.307241 3.608984 3.845728 2.464417 11 12 13 14 11 N 0.000000 12 H 1.049736 0.000000 13 H 1.049740 1.688223 0.000000 14 H 1.050344 1.687613 1.687299 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.398932 0.537178 -0.343372 2 6 0 -1.158891 -0.787964 -0.090418 3 8 0 -2.401513 -0.738863 -0.048148 4 8 0 -0.406556 -1.776162 0.197435 5 6 0 0.927440 0.667755 0.481995 6 16 0 2.281797 -0.077253 -0.166110 7 1 0 2.119955 -1.349863 0.046434 8 1 0 1.193441 1.734011 0.579170 9 1 0 0.740044 0.261631 1.494725 10 1 0 -0.173054 0.628388 -1.416195 11 7 0 -1.340734 1.671408 0.017720 12 1 0 -1.587930 1.644875 1.037591 13 1 0 -0.926274 2.616609 -0.174037 14 1 0 -2.242959 1.618935 -0.517498 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5256847 1.4770057 1.0942173 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 381.0280270307 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 -0.398932 0.537178 -0.343372 2 C 2 1.9255 1.100 -1.158891 -0.787964 -0.090418 3 O 3 1.7500 1.100 -2.401513 -0.738863 -0.048148 4 O 4 1.7500 1.100 -0.406556 -1.776162 0.197435 5 C 5 1.9255 1.100 0.927440 0.667755 0.481995 6 S 6 2.0175 1.100 2.281797 -0.077253 -0.166110 7 H 7 1.4430 1.100 2.119955 -1.349863 0.046434 8 H 8 1.4430 1.100 1.193441 1.734011 0.579170 9 H 9 1.4430 1.100 0.740044 0.261631 1.494725 10 H 10 1.4430 1.100 -0.173054 0.628388 -1.416195 11 N 11 1.8300 1.100 -1.340734 1.671408 0.017720 12 H 12 1.4430 1.100 -1.587930 1.644875 1.037591 13 H 13 1.4430 1.100 -0.926274 2.616609 -0.174037 14 H 14 1.4430 1.100 -2.242959 1.618935 -0.517498 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 3.19D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000909 0.004390 -0.002109 Ang= 0.57 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. 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= 4869228. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 6.75D-15 for 881 9. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 316. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-09 for 1230 1082. Iteration 2 A*A^-1 deviation from unit magnitude is 7.77D-15 for 316. Iteration 2 A*A^-1 deviation from orthogonality is 7.20D-15 for 897 57. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 373. Iteration 2 A^-1*A deviation from orthogonality is 6.50D-16 for 1020 82. Error on total polarization charges = 0.00785 SCF Done: E(RB3LYP) = -721.905362203 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0058 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 -0.005843467 0.003100234 -0.005790867 2 6 -0.034283534 -0.025381434 0.018149533 3 8 0.015048569 0.008318713 -0.002561970 4 8 0.017023995 0.011223858 -0.010434107 5 6 0.072859454 -0.034043222 0.021291093 6 16 -0.068609008 0.038587056 -0.044163531 7 1 0.000615959 -0.003084639 0.028944906 8 1 -0.001459817 0.000159186 0.004633142 9 1 0.005857645 0.003835577 -0.007325025 10 1 0.003641625 -0.004468864 -0.002319446 11 7 0.016840935 -0.005499107 -0.014776747 12 1 -0.001986254 0.018573066 -0.003519860 13 1 -0.002242286 -0.000391100 0.017526494 14 1 -0.017463816 -0.010929324 0.000346385 ------------------------------------------------------------------- Cartesian Forces: Max 0.072859454 RMS 0.022234422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077355501 RMS 0.012753341 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00487 0.00585 0.04038 Eigenvalues --- 0.04603 0.05042 0.05191 0.05352 0.05512 Eigenvalues --- 0.05716 0.06034 0.13118 0.14639 0.15938 Eigenvalues --- 0.16000 0.16000 0.16002 0.16140 0.18029 Eigenvalues --- 0.22490 0.24974 0.25009 0.28446 0.30287 Eigenvalues --- 0.30466 0.31860 0.31890 0.31940 0.32014 Eigenvalues --- 0.32130 0.32600 0.62899 0.67665 1.03459 Eigenvalues --- 1.18326 RFO step: Lambda=-3.30230270D-02 EMin= 2.29996322D-03 Quartic linear search produced a step of 0.53848. Iteration 1 RMS(Cart)= 0.09008670 RMS(Int)= 0.01760408 Iteration 2 RMS(Cart)= 0.01735311 RMS(Int)= 0.00845760 Iteration 3 RMS(Cart)= 0.00048330 RMS(Int)= 0.00844275 Iteration 4 RMS(Cart)= 0.00001343 RMS(Int)= 0.00844275 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00844275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92604 0.00514 0.01855 0.01818 0.03673 2.96277 R2 2.96244 -0.01109 0.01778 -0.04657 -0.02879 2.93365 R3 2.07895 -0.00385 -0.01153 -0.01188 -0.02341 2.05554 R4 2.86831 -0.00479 -0.00073 -0.01813 -0.01886 2.84945 R5 2.35140 0.01241 0.02803 0.00250 0.03053 2.38193 R6 2.40924 -0.02118 -0.02186 -0.03179 -0.05365 2.35559 R7 3.16740 0.07736 0.17966 0.01894 0.19860 3.36600 R8 2.08479 -0.00474 -0.00888 -0.01552 -0.02440 2.06038 R9 2.09212 -0.00750 -0.00651 -0.02648 -0.03299 2.05913 R10 2.45730 0.02676 0.24323 -0.04459 0.19864 2.65594 R11 1.98371 -0.01888 -0.04500 -0.05825 -0.10324 1.88047 R12 1.98372 -0.01765 -0.04383 -0.05355 -0.09739 1.88634 R13 1.98486 -0.01894 -0.04359 -0.05847 -0.10205 1.88281 A1 1.98290 0.00130 0.00959 0.02090 0.03063 2.01353 A2 1.90820 0.00154 0.00619 0.01960 0.02422 1.93242 A3 1.87142 -0.00311 -0.01876 -0.02456 -0.04373 1.82769 A4 1.91007 -0.00025 -0.00775 0.00814 0.00003 1.91010 A5 1.91504 0.00229 0.01255 0.01077 0.02388 1.93893 A6 1.87280 -0.00201 -0.00255 -0.03898 -0.04139 1.83141 A7 2.05095 -0.01255 -0.01812 -0.04046 -0.09527 1.95568 A8 1.99392 0.00495 0.01337 0.04102 0.01785 2.01177 A9 2.22966 0.00898 0.00788 0.05852 0.02680 2.25646 A10 2.02981 -0.00481 0.04687 -0.01284 0.03381 2.06362 A11 1.90803 0.00217 -0.01907 -0.00178 -0.02174 1.88630 A12 1.88373 -0.00129 -0.02620 -0.01370 -0.04237 1.84136 A13 1.84297 0.00027 -0.00790 -0.00095 -0.00795 1.83502 A14 1.90438 0.00596 0.00537 0.06821 0.07392 1.97830 A15 1.89102 -0.00222 0.00023 -0.04187 -0.04408 1.84694 A16 1.84547 -0.02787 -0.01981 -0.19034 -0.21015 1.63532 A17 1.93730 0.00097 0.00252 0.00198 0.00358 1.94088 A18 1.96536 0.00167 0.00129 0.02371 0.02505 1.99042 A19 1.95458 -0.00811 -0.00283 -0.06403 -0.06721 1.88737 A20 1.86838 0.00050 -0.00058 0.01729 0.01624 1.88462 A21 1.86662 0.00059 -0.00292 -0.01939 -0.02373 1.84289 A22 1.86611 0.00480 0.00239 0.04285 0.04583 1.91195 D1 2.47509 0.00516 0.01306 0.20145 0.20930 2.68439 D2 -0.53658 -0.00594 -0.00830 -0.24454 -0.24883 -0.78542 D3 -1.66891 0.00688 0.01413 0.24108 0.25127 -1.41765 D4 1.60259 -0.00422 -0.00722 -0.20492 -0.20686 1.39573 D5 0.35611 0.00363 0.00413 0.19194 0.19139 0.54750 D6 -2.65557 -0.00747 -0.01722 -0.25406 -0.26674 -2.92230 D7 1.45108 0.00279 0.01081 0.04401 0.05432 1.50540 D8 -2.74802 0.00154 0.01849 0.03267 0.04980 -2.69821 D9 -0.69466 -0.00065 -0.00905 -0.02603 -0.03411 -0.72878 D10 -0.68706 0.00007 0.00184 -0.00199 -0.00021 -0.68727 D11 1.39703 -0.00118 0.00952 -0.01333 -0.00473 1.39230 D12 -2.83280 -0.00337 -0.01802 -0.07203 -0.08864 -2.92145 D13 -2.73766 0.00132 0.00204 0.03420 0.03619 -2.70148 D14 -0.65358 0.00006 0.00972 0.02286 0.03167 -0.62190 D15 1.39978 -0.00212 -0.01782 -0.03584 -0.05225 1.34753 D16 1.10306 -0.00089 0.00268 0.00102 0.00332 1.10639 D17 -3.08568 0.00157 0.00457 0.04076 0.04495 -3.04072 D18 -0.98185 0.00313 0.00656 0.06711 0.07247 -0.90937 D19 -1.05806 -0.00191 -0.00505 -0.01553 -0.02027 -1.07833 D20 1.03639 0.00055 -0.00317 0.02421 0.02135 1.05774 D21 3.14021 0.00211 -0.00117 0.05056 0.04888 -3.09409 D22 -3.13179 -0.00170 -0.00127 -0.00859 -0.00897 -3.14076 D23 -1.03734 0.00075 0.00062 0.03115 0.03266 -1.00468 D24 1.06648 0.00232 0.00261 0.05750 0.06018 1.12667 D25 -1.31187 0.00169 0.00073 0.01268 0.01196 -1.29990 D26 2.85236 0.00173 0.00162 0.02374 0.02477 2.87712 D27 0.82307 0.00130 0.00285 0.04004 0.04492 0.86799 Item Value Threshold Converged? Maximum Force 0.077356 0.000450 NO RMS Force 0.012753 0.000300 NO Maximum Displacement 0.299795 0.001800 NO RMS Displacement 0.098877 0.001200 NO Predicted change in Energy=-5.840812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016122 -0.062368 -0.017210 2 6 0 0.083615 -0.128255 1.547781 3 8 0 1.243790 0.105198 1.981675 4 8 0 -1.012752 -0.027614 2.132304 5 6 0 -1.107348 -0.911297 -0.670777 6 16 0 -2.724123 -0.183027 -0.839236 7 1 0 -3.024387 -0.311792 0.527725 8 1 0 -0.798222 -1.156569 -1.687170 9 1 0 -1.113443 -1.855071 -0.126183 10 1 0 -0.065275 0.968109 -0.355852 11 7 0 1.377792 -0.516659 -0.478871 12 1 0 1.550940 -1.460404 -0.215069 13 1 0 1.519281 -0.441189 -1.464112 14 1 0 2.064006 0.025125 -0.001091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567831 0.000000 3 O 2.351763 1.260465 0.000000 4 O 2.383318 1.246522 2.265461 0.000000 5 C 1.552422 2.636958 3.687359 2.940596 0.000000 6 S 2.863429 3.685680 4.876981 3.432636 1.781211 7 H 3.099010 3.276260 4.528266 2.588843 2.338985 8 H 2.156200 3.507132 4.384324 3.988602 1.090308 9 H 2.121693 2.686447 3.720520 2.906975 1.089647 10 H 1.087744 2.201818 2.814658 2.842552 2.171925 11 N 1.507865 2.435790 2.541447 3.573808 2.523586 12 H 2.085502 2.652414 2.714983 3.759729 2.752396 13 H 2.120499 3.351203 3.499697 4.417742 2.783804 14 H 2.049815 2.518825 2.147214 3.744409 3.373848 6 7 8 9 10 6 S 0.000000 7 H 1.405461 0.000000 8 H 2.318592 3.251956 0.000000 9 H 2.428676 2.541853 1.738951 0.000000 10 H 2.937387 3.342933 2.612255 3.020224 0.000000 11 N 4.131208 4.520441 2.569924 2.849911 2.074154 12 H 4.505267 4.775424 2.788900 2.694921 2.920556 13 H 4.296928 4.962770 2.435641 3.274196 2.392735 14 H 4.865387 5.126881 3.525849 3.694180 2.355613 11 12 13 14 11 N 0.000000 12 H 0.995102 0.000000 13 H 0.998206 1.612424 0.000000 14 H 0.996340 1.586133 1.629295 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.394743 0.512721 -0.286342 2 6 0 -1.217054 -0.771158 0.079106 3 8 0 -2.450941 -0.617600 -0.127564 4 8 0 -0.554259 -1.824256 0.153313 5 6 0 0.945314 0.684271 0.478403 6 16 0 2.398906 -0.106611 -0.180606 7 1 0 1.996808 -1.389941 0.227686 8 1 0 1.186445 1.747268 0.504189 9 1 0 0.730505 0.403270 1.509046 10 1 0 -0.208995 0.558916 -1.357113 11 7 0 -1.331125 1.660520 -0.004557 12 1 0 -1.564349 1.705856 0.961765 13 1 0 -0.975243 2.552198 -0.277820 14 1 0 -2.189286 1.484411 -0.479149 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5630407 1.3809585 1.0409788 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 376.4868585394 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 -0.394743 0.512721 -0.286342 2 C 2 1.9255 1.100 -1.217054 -0.771158 0.079106 3 O 3 1.7500 1.100 -2.450941 -0.617600 -0.127564 4 O 4 1.7500 1.100 -0.554259 -1.824256 0.153313 5 C 5 1.9255 1.100 0.945314 0.684271 0.478403 6 S 6 2.0175 1.100 2.398906 -0.106611 -0.180606 7 H 7 1.4430 1.100 1.996808 -1.389941 0.227686 8 H 8 1.4430 1.100 1.186445 1.747268 0.504189 9 H 9 1.4430 1.100 0.730505 0.403270 1.509046 10 H 10 1.4430 1.100 -0.208995 0.558916 -1.357113 11 N 11 1.8300 1.100 -1.331125 1.660520 -0.004557 12 H 12 1.4430 1.100 -1.564349 1.705856 0.961765 13 H 13 1.4430 1.100 -0.975243 2.552198 -0.277820 14 H 14 1.4430 1.100 -2.189286 1.484411 -0.479149 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 3.35D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.005726 0.002298 0.011168 Ang= 1.46 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. 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= 4899852. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 6.07D-15 for 914 456. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-12 for 1009 1003. Error on total polarization charges = 0.00770 SCF Done: E(RB3LYP) = -721.912117923 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0057 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 -0.011295431 -0.012824040 -0.000123257 2 6 -0.000045986 0.052562898 -0.006726711 3 8 0.003990131 -0.016442014 0.005378837 4 8 -0.006205896 -0.017681665 0.003697626 5 6 0.037056573 -0.010022602 -0.000834939 6 16 -0.017299614 0.002330073 0.031122328 7 1 0.002802520 0.006205521 -0.023634515 8 1 -0.000777995 -0.000415644 -0.005091228 9 1 -0.009345789 -0.003992982 -0.000062566 10 1 0.000016157 0.004815187 0.003621807 11 7 -0.021764132 0.002867063 -0.007698048 12 1 0.004174568 -0.025935201 0.006416490 13 1 0.002606343 0.002714408 -0.024299697 14 1 0.016088553 0.015818998 0.018233874 ------------------------------------------------------------------- Cartesian Forces: Max 0.052562898 RMS 0.015443955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028426903 RMS 0.009150175 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 3 4 DE= -6.76D-03 DEPred=-5.84D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-01 DXNew= 8.4853D-01 2.2330D+00 Trust test= 1.16D+00 RLast= 7.44D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00488 0.01611 0.03878 Eigenvalues --- 0.04489 0.04903 0.05043 0.05467 0.05731 Eigenvalues --- 0.06019 0.06337 0.13177 0.14760 0.15082 Eigenvalues --- 0.16000 0.16001 0.16054 0.16559 0.18413 Eigenvalues --- 0.22389 0.24083 0.25101 0.27506 0.29290 Eigenvalues --- 0.30506 0.31427 0.31879 0.31936 0.32015 Eigenvalues --- 0.32115 0.32577 0.40745 0.66289 1.03439 Eigenvalues --- 1.17400 RFO step: Lambda=-1.57133788D-02 EMin= 2.29394028D-03 Quartic linear search produced a step of -0.41654. Iteration 1 RMS(Cart)= 0.06074792 RMS(Int)= 0.03029762 Iteration 2 RMS(Cart)= 0.02826267 RMS(Int)= 0.01029279 Iteration 3 RMS(Cart)= 0.00162240 RMS(Int)= 0.01014535 Iteration 4 RMS(Cart)= 0.00002716 RMS(Int)= 0.01014532 Iteration 5 RMS(Cart)= 0.00000104 RMS(Int)= 0.01014532 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01014532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96277 0.00147 -0.01530 0.02807 0.01277 2.97554 R2 2.93365 -0.00641 0.01199 -0.04073 -0.02874 2.90491 R3 2.05554 0.00343 0.00975 -0.01002 -0.00027 2.05527 R4 2.84945 0.00462 0.00786 -0.00589 0.00196 2.85141 R5 2.38193 0.00248 -0.01272 0.02361 0.01090 2.39283 R6 2.35559 0.00577 0.02235 -0.03518 -0.01283 2.34276 R7 3.36600 0.01595 -0.08273 0.14918 0.06645 3.43245 R8 2.06038 0.00462 0.01017 -0.00916 0.00101 2.06139 R9 2.05913 0.00348 0.01374 -0.01856 -0.00482 2.05432 R10 2.65594 -0.02416 -0.08274 0.11741 0.03467 2.69060 R11 1.88047 0.02703 0.04301 -0.02368 0.01933 1.89980 R12 1.88634 0.02455 0.04056 -0.02416 0.01641 1.90274 R13 1.88281 0.02843 0.04251 -0.02063 0.02188 1.90468 A1 2.01353 -0.00131 -0.01276 0.01515 0.00232 2.01585 A2 1.93242 -0.00475 -0.01009 -0.01744 -0.02685 1.90557 A3 1.82769 0.00764 0.01822 0.00095 0.01933 1.84702 A4 1.91010 0.00369 -0.00001 0.01242 0.01251 1.92261 A5 1.93893 -0.00554 -0.00995 0.00618 -0.00405 1.93487 A6 1.83141 0.00034 0.01724 -0.02144 -0.00414 1.82727 A7 1.95568 0.01099 0.03969 0.00688 0.00144 1.95712 A8 2.01177 0.00180 -0.00743 0.06640 0.01397 2.02574 A9 2.25646 -0.00285 -0.01116 0.06903 0.01080 2.26726 A10 2.06362 -0.01645 -0.01408 -0.03729 -0.05115 2.01247 A11 1.88630 0.00635 0.00905 0.01999 0.02907 1.91537 A12 1.84136 0.01208 0.01765 0.01471 0.03243 1.87378 A13 1.83502 0.00442 0.00331 0.00488 0.00845 1.84347 A14 1.97830 -0.00299 -0.03079 0.01475 -0.01592 1.96238 A15 1.84694 -0.00207 0.01836 -0.01548 0.00267 1.84962 A16 1.63532 0.01009 0.08754 -0.12327 -0.03573 1.59958 A17 1.94088 0.00068 -0.00149 0.00513 0.00378 1.94466 A18 1.99042 0.00002 -0.01044 0.01959 0.00912 1.99954 A19 1.88737 -0.00627 0.02800 -0.07540 -0.04738 1.83999 A20 1.88462 0.00035 -0.00677 0.01557 0.00888 1.89350 A21 1.84289 0.00175 0.00989 -0.01337 -0.00325 1.83964 A22 1.91195 0.00372 -0.01909 0.04722 0.02798 1.93992 D1 2.68439 -0.01331 -0.08718 -0.19221 -0.27502 2.40937 D2 -0.78542 0.01245 0.10365 0.19928 0.29901 -0.48640 D3 -1.41765 -0.01332 -0.10466 -0.17798 -0.27868 -1.69632 D4 1.39573 0.01243 0.08617 0.21350 0.29536 1.69109 D5 0.54750 -0.01106 -0.07972 -0.21000 -0.28564 0.26187 D6 -2.92230 0.01469 0.11111 0.18148 0.28839 -2.63391 D7 1.50540 -0.00544 -0.02263 -0.02259 -0.04507 1.46033 D8 -2.69821 -0.00562 -0.02074 -0.02533 -0.04613 -2.74434 D9 -0.72878 0.00050 0.01421 -0.02727 -0.01291 -0.74169 D10 -0.68727 -0.00110 0.00009 -0.02115 -0.02103 -0.70830 D11 1.39230 -0.00127 0.00197 -0.02389 -0.02208 1.37022 D12 -2.92145 0.00485 0.03692 -0.02583 0.01113 -2.91032 D13 -2.70148 -0.00052 -0.01507 -0.00602 -0.02108 -2.72256 D14 -0.62190 -0.00070 -0.01319 -0.00876 -0.02214 -0.64404 D15 1.34753 0.00542 0.02176 -0.01070 0.01108 1.35861 D16 1.10639 0.00083 -0.00138 0.03099 0.02979 1.13618 D17 -3.04072 0.00183 -0.01872 0.07010 0.05155 -2.98917 D18 -0.90937 0.00202 -0.03019 0.08847 0.05863 -0.85075 D19 -1.07833 0.00070 0.00844 0.00813 0.01652 -1.06181 D20 1.05774 0.00170 -0.00889 0.04724 0.03828 1.09602 D21 -3.09409 0.00189 -0.02036 0.06562 0.04536 -3.04873 D22 -3.14076 -0.00106 0.00374 0.00269 0.00615 -3.13461 D23 -1.00468 -0.00006 -0.01360 0.04180 0.02791 -0.97678 D24 1.12667 0.00013 -0.02507 0.06018 0.03499 1.16165 D25 -1.29990 0.00280 -0.00498 0.04165 0.03681 -1.26309 D26 2.87712 0.00149 -0.01032 0.03544 0.02509 2.90221 D27 0.86799 0.00280 -0.01871 0.04366 0.02485 0.89284 Item Value Threshold Converged? Maximum Force 0.028427 0.000450 NO RMS Force 0.009150 0.000300 NO Maximum Displacement 0.299120 0.001800 NO RMS Displacement 0.081622 0.001200 NO Predicted change in Energy=-1.817716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006005 -0.037640 -0.053701 2 6 0 0.041640 0.012327 1.519690 3 8 0 1.223567 -0.032256 1.971798 4 8 0 -1.038159 -0.185901 2.095605 5 6 0 -1.085831 -0.931988 -0.662849 6 16 0 -2.722556 -0.160461 -0.821264 7 1 0 -2.933146 -0.221872 0.585542 8 1 0 -0.800232 -1.225330 -1.673948 9 1 0 -1.114511 -1.850287 -0.081741 10 1 0 -0.079319 0.974875 -0.441530 11 7 0 1.377906 -0.497242 -0.482002 12 1 0 1.561969 -1.437372 -0.177109 13 1 0 1.546602 -0.444223 -1.473240 14 1 0 2.026062 0.081557 0.028664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574588 0.000000 3 O 2.363289 1.266230 0.000000 4 O 2.394113 1.239733 2.270317 0.000000 5 C 1.537213 2.631805 3.617209 2.857969 0.000000 6 S 2.837126 3.626390 4.836271 3.368378 1.816375 7 H 3.013499 3.126793 4.385877 2.423336 2.339940 8 H 2.164676 3.527020 4.337125 3.917468 1.090843 9 H 2.131204 2.714885 3.604007 2.741687 1.087098 10 H 1.087602 2.188039 2.921639 2.950226 2.167527 11 N 1.508903 2.460089 2.502232 3.546599 2.508328 12 H 2.096546 2.700399 2.589724 3.673156 2.739014 13 H 2.133972 3.380973 3.484588 4.414111 2.797204 14 H 2.025246 2.483119 2.105403 3.705837 3.345047 6 7 8 9 10 6 S 0.000000 7 H 1.423806 0.000000 8 H 2.357191 3.265203 0.000000 9 H 2.447083 2.530699 1.739099 0.000000 10 H 2.901705 3.260584 2.622874 3.030282 0.000000 11 N 4.128233 4.449792 2.587495 2.864102 2.071779 12 H 4.516923 4.718594 2.804547 2.709822 2.929621 13 H 4.327967 4.935196 2.481540 3.315841 2.392045 14 H 4.830147 4.999592 3.548912 3.688822 2.334893 11 12 13 14 11 N 0.000000 12 H 1.005328 0.000000 13 H 1.006887 1.632954 0.000000 14 H 1.007916 1.601522 1.661939 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.383790 0.534299 -0.316909 2 6 0 -1.166386 -0.818111 -0.122333 3 8 0 -2.418932 -0.640842 -0.067161 4 8 0 -0.486001 -1.797193 0.217392 5 6 0 0.893222 0.686968 0.525087 6 16 0 2.383127 -0.077495 -0.178475 7 1 0 1.899667 -1.384751 0.112335 8 1 0 1.133090 1.744643 0.642239 9 1 0 0.669668 0.318546 1.523121 10 1 0 -0.155059 0.666182 -1.371976 11 7 0 -1.370995 1.630368 0.000655 12 1 0 -1.649179 1.605463 0.966407 13 1 0 -1.048496 2.559538 -0.214888 14 1 0 -2.201573 1.403064 -0.523146 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5794178 1.4042981 1.0612959 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 377.5264949364 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 -0.383790 0.534299 -0.316909 2 C 2 1.9255 1.100 -1.166386 -0.818111 -0.122333 3 O 3 1.7500 1.100 -2.418932 -0.640842 -0.067161 4 O 4 1.7500 1.100 -0.486001 -1.797193 0.217392 5 C 5 1.9255 1.100 0.893222 0.686968 0.525087 6 S 6 2.0175 1.100 2.383127 -0.077495 -0.178475 7 H 7 1.4430 1.100 1.899667 -1.384751 0.112335 8 H 8 1.4430 1.100 1.133090 1.744643 0.642239 9 H 9 1.4430 1.100 0.669668 0.318546 1.523121 10 H 10 1.4430 1.100 -0.155059 0.666182 -1.371976 11 N 11 1.8300 1.100 -1.370995 1.630368 0.000655 12 H 12 1.4430 1.100 -1.649179 1.605463 0.966407 13 H 13 1.4430 1.100 -1.048496 2.559538 -0.214888 14 H 14 1.4430 1.100 -2.201573 1.403064 -0.523146 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 3.02D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.004664 0.001737 -0.008985 Ang= -1.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. 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= 4831083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 130. Iteration 1 A*A^-1 deviation from orthogonality is 4.57D-15 for 803 228. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 490. Iteration 1 A^-1*A deviation from orthogonality is 8.81D-13 for 806 804. Error on total polarization charges = 0.00791 SCF Done: E(RB3LYP) = -721.916906640 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0058 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 -0.008914744 0.012773946 -0.002368680 2 6 0.019107845 -0.039020656 -0.009964667 3 8 -0.005702062 0.015415291 0.004446754 4 8 -0.012122340 0.012543627 0.007706393 5 6 0.018005553 -0.003641425 -0.002331858 6 16 -0.005877030 -0.003281027 0.037348537 7 1 0.001834386 0.005410758 -0.029612439 8 1 0.000079769 0.001343398 -0.004184149 9 1 -0.007928204 -0.003723287 0.002263869 10 1 -0.000734771 0.003887187 -0.003975945 11 7 -0.014134791 0.003612400 0.000440691 12 1 0.002461801 -0.016072638 0.004954935 13 1 0.001558650 0.002710143 -0.015415664 14 1 0.012365940 0.008042283 0.010692222 ------------------------------------------------------------------- Cartesian Forces: Max 0.039020656 RMS 0.012719932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029767364 RMS 0.007332004 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= -4.79D-03 DEPred=-1.82D-02 R= 2.63D-01 Trust test= 2.63D-01 RLast= 7.32D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00487 0.03536 0.04032 Eigenvalues --- 0.04717 0.04978 0.05406 0.05439 0.05953 Eigenvalues --- 0.06014 0.07783 0.10704 0.13278 0.14647 Eigenvalues --- 0.15683 0.16001 0.16029 0.16342 0.17849 Eigenvalues --- 0.19853 0.22725 0.25018 0.26248 0.27996 Eigenvalues --- 0.30086 0.30507 0.31863 0.31883 0.31938 Eigenvalues --- 0.32023 0.32130 0.38373 0.66107 1.03450 Eigenvalues --- 1.13948 RFO step: Lambda=-2.47923290D-02 EMin= 2.28136121D-03 Quartic linear search produced a step of -0.39348. Iteration 1 RMS(Cart)= 0.11416052 RMS(Int)= 0.01027979 Iteration 2 RMS(Cart)= 0.01250097 RMS(Int)= 0.00220933 Iteration 3 RMS(Cart)= 0.00008091 RMS(Int)= 0.00220815 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00220815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97554 0.00187 -0.00502 -0.00880 -0.01382 2.96172 R2 2.90491 -0.00346 0.01131 -0.02978 -0.01847 2.88644 R3 2.05527 0.00509 0.00011 0.03064 0.03075 2.08601 R4 2.85141 0.00238 -0.00077 0.02571 0.02494 2.87636 R5 2.39283 -0.00428 -0.00429 -0.01426 -0.01855 2.37428 R6 2.34276 0.01214 0.00505 0.04118 0.04623 2.38899 R7 3.43245 0.00387 -0.02615 -0.08426 -0.11041 3.32204 R8 2.06139 0.00354 -0.00040 0.03117 0.03077 2.09217 R9 2.05432 0.00456 0.00190 0.03083 0.03272 2.08704 R10 2.69060 -0.02977 -0.01364 -0.16327 -0.17692 2.51369 R11 1.89980 0.01698 -0.00760 0.16197 0.15436 2.05416 R12 1.90274 0.01558 -0.00646 0.14869 0.14224 2.04498 R13 1.90468 0.01799 -0.00861 0.16703 0.15842 2.06311 A1 2.01585 -0.00410 -0.00091 -0.03672 -0.03735 1.97849 A2 1.90557 0.00121 0.01057 -0.04763 -0.03820 1.86737 A3 1.84702 0.00212 -0.00760 0.07291 0.06503 1.91205 A4 1.92261 0.00082 -0.00492 0.02635 0.02088 1.94349 A5 1.93487 0.00075 0.00160 -0.03239 -0.03005 1.90482 A6 1.82727 -0.00042 0.00163 0.02393 0.02593 1.85320 A7 1.95712 0.01108 -0.00057 0.08855 0.09341 2.05054 A8 2.02574 0.00101 -0.00550 -0.01640 -0.01647 2.00927 A9 2.26726 -0.00574 -0.00425 -0.04713 -0.04594 2.22132 A10 2.01247 -0.00918 0.02012 -0.13857 -0.11758 1.89489 A11 1.91537 0.00285 -0.01144 0.07302 0.05854 1.97391 A12 1.87378 0.00753 -0.01276 0.11353 0.09334 1.96712 A13 1.84347 0.00338 -0.00332 0.03188 0.03134 1.87481 A14 1.96238 -0.00373 0.00626 -0.10089 -0.09272 1.86966 A15 1.84962 -0.00023 -0.00105 0.03610 0.02895 1.87857 A16 1.59958 0.01100 0.01406 0.16076 0.17482 1.77440 A17 1.94466 -0.00054 -0.00149 0.00057 -0.00088 1.94378 A18 1.99954 -0.00212 -0.00359 -0.01125 -0.01486 1.98468 A19 1.83999 0.00179 0.01864 -0.01379 0.00489 1.84488 A20 1.89350 0.00134 -0.00349 0.00565 0.00214 1.89564 A21 1.83964 -0.00094 0.00128 0.00835 0.00974 1.84938 A22 1.93992 0.00053 -0.01101 0.01192 0.00088 1.94081 D1 2.40937 0.01185 0.10822 0.06321 0.17069 2.58006 D2 -0.48640 -0.01034 -0.11765 -0.02042 -0.13904 -0.62544 D3 -1.69632 0.01085 0.10965 0.03167 0.14244 -1.55388 D4 1.69109 -0.01134 -0.11622 -0.05195 -0.16729 1.52380 D5 0.26187 0.01195 0.11239 0.07366 0.18602 0.44788 D6 -2.63391 -0.01024 -0.11348 -0.00996 -0.12371 -2.75762 D7 1.46033 -0.00293 0.01773 -0.10613 -0.08925 1.37108 D8 -2.74434 -0.00262 0.01815 -0.10412 -0.08880 -2.83314 D9 -0.74169 0.00262 0.00508 0.03685 0.04441 -0.69728 D10 -0.70830 -0.00209 0.00827 -0.03545 -0.02737 -0.73567 D11 1.37022 -0.00178 0.00869 -0.03344 -0.02692 1.34330 D12 -2.91032 0.00346 -0.00438 0.10753 0.10629 -2.80403 D13 -2.72256 -0.00250 0.00829 -0.06135 -0.05335 -2.77591 D14 -0.64404 -0.00219 0.00871 -0.05933 -0.05290 -0.69694 D15 1.35861 0.00305 -0.00436 0.08164 0.08030 1.43892 D16 1.13618 -0.00087 -0.01172 0.03377 0.02140 1.15758 D17 -2.98917 -0.00114 -0.02028 0.03311 0.01221 -2.97697 D18 -0.85075 -0.00050 -0.02307 0.03129 0.00765 -0.84310 D19 -1.06181 0.00231 -0.00650 0.05029 0.04377 -1.01804 D20 1.09602 0.00204 -0.01506 0.04963 0.03457 1.13059 D21 -3.04873 0.00268 -0.01785 0.04781 0.03001 -3.01872 D22 -3.13461 0.00121 -0.00242 0.02169 0.01984 -3.11477 D23 -0.97678 0.00093 -0.01098 0.02103 0.01064 -0.96614 D24 1.16165 0.00158 -0.01377 0.01921 0.00608 1.16773 D25 -1.26309 0.00258 -0.01448 0.06322 0.04442 -1.21867 D26 2.90221 0.00217 -0.00987 0.03299 0.02212 2.92433 D27 0.89284 0.00234 -0.00978 0.02191 0.01744 0.91028 Item Value Threshold Converged? Maximum Force 0.029767 0.000450 NO RMS Force 0.007332 0.000300 NO Maximum Displacement 0.341741 0.001800 NO RMS Displacement 0.116379 0.001200 NO Predicted change in Energy=-1.965438D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020498 -0.068326 -0.057593 2 6 0 -0.015362 -0.048755 1.509149 3 8 0 1.074567 0.115695 2.112135 4 8 0 -1.168531 -0.130799 2.020683 5 6 0 -1.035351 -0.982443 -0.676168 6 16 0 -2.584657 -0.152531 -0.640422 7 1 0 -2.858008 -0.149170 0.661371 8 1 0 -0.821927 -1.240590 -1.731413 9 1 0 -1.159962 -1.927877 -0.119072 10 1 0 -0.102998 0.975058 -0.396163 11 7 0 1.399221 -0.507222 -0.530127 12 1 0 1.599141 -1.541521 -0.262068 13 1 0 1.551740 -0.390773 -1.595134 14 1 0 2.111624 0.093440 0.038736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567274 0.000000 3 O 2.419224 1.256417 0.000000 4 O 2.395188 1.264198 2.258453 0.000000 5 C 1.527436 2.586071 3.665010 2.831262 0.000000 6 S 2.670883 3.351522 4.586768 3.014527 1.757949 7 H 2.968036 2.968071 4.200002 2.168502 2.409447 8 H 2.210330 3.545738 4.495449 3.928104 1.107128 9 H 2.203451 2.737209 3.761329 2.794301 1.104414 10 H 1.103872 2.164737 2.901159 2.863464 2.186206 11 N 1.522102 2.523863 2.734040 3.638911 2.484814 12 H 2.168923 2.823505 2.942513 3.855009 2.724811 13 H 2.193788 3.494189 3.772008 4.532283 2.808489 14 H 2.099585 2.589673 2.318397 3.838986 3.401774 6 7 8 9 10 6 S 0.000000 7 H 1.330187 0.000000 8 H 2.341229 3.325994 0.000000 9 H 2.335255 2.579971 1.785014 0.000000 10 H 2.736741 3.157902 2.684930 3.101772 0.000000 11 N 4.001157 4.435297 2.629527 2.955782 2.114654 12 H 4.424547 4.759995 2.848000 2.789690 3.041123 13 H 4.251825 4.959441 2.524887 3.448880 2.457882 14 H 4.751507 5.014357 3.676790 3.848883 2.423002 11 12 13 14 11 N 0.000000 12 H 1.087014 0.000000 13 H 1.082156 1.761685 0.000000 14 H 1.091750 1.739603 1.793729 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.389570 0.567029 -0.294433 2 6 0 -1.065671 -0.816747 -0.003916 3 8 0 -2.316884 -0.881908 -0.097742 4 8 0 -0.265063 -1.766434 0.231279 5 6 0 0.874117 0.808392 0.528916 6 16 0 2.198895 -0.085096 -0.203904 7 1 0 1.854770 -1.342272 0.061583 8 1 0 1.172535 1.873957 0.564243 9 1 0 0.778876 0.452926 1.570214 10 1 0 -0.176554 0.601046 -1.377022 11 7 0 -1.383885 1.686907 -0.022393 12 1 0 -1.633612 1.746978 1.033840 13 1 0 -1.044682 2.659899 -0.352980 14 1 0 -2.304128 1.395351 -0.532361 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3195119 1.5742085 1.1294909 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 381.5914927597 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 -0.389570 0.567029 -0.294433 2 C 2 1.9255 1.100 -1.065671 -0.816747 -0.003916 3 O 3 1.7500 1.100 -2.316884 -0.881908 -0.097742 4 O 4 1.7500 1.100 -0.265063 -1.766434 0.231279 5 C 5 1.9255 1.100 0.874117 0.808392 0.528916 6 S 6 2.0175 1.100 2.198895 -0.085096 -0.203904 7 H 7 1.4430 1.100 1.854770 -1.342272 0.061583 8 H 8 1.4430 1.100 1.172535 1.873957 0.564243 9 H 9 1.4430 1.100 0.778876 0.452926 1.570214 10 H 10 1.4430 1.100 -0.176554 0.601046 -1.377022 11 N 11 1.8300 1.100 -1.383885 1.686907 -0.022393 12 H 12 1.4430 1.100 -1.633612 1.746978 1.033840 13 H 13 1.4430 1.100 -1.044682 2.659899 -0.352980 14 H 14 1.4430 1.100 -2.304128 1.395351 -0.532361 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 3.28D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 0.012388 -0.006074 -0.017174 Ang= 2.52 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. 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= 4815867. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1164 54. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 6.75D-12 for 1012 1009. Error on total polarization charges = 0.00797 SCF Done: E(RB3LYP) = -721.909715495 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0062 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 0.006974018 -0.006565355 -0.002603497 2 6 -0.011306080 0.003483100 0.018202824 3 8 0.004659190 -0.002068956 -0.013822882 4 8 0.013022437 -0.001774603 -0.006109243 5 6 0.014224693 -0.013839944 0.007642773 6 16 -0.043725930 0.016088254 -0.027313652 7 1 0.007215707 -0.002710697 0.009660687 8 1 -0.001959893 0.004774183 0.007120393 9 1 0.009083248 0.004919202 -0.003135642 10 1 0.001815208 -0.008063837 -0.002436448 11 7 0.035080582 -0.005886355 0.005286902 12 1 -0.006891166 0.039803635 -0.011832119 13 1 -0.003845421 -0.003312916 0.040155857 14 1 -0.024346595 -0.024845709 -0.020815952 ------------------------------------------------------------------- Cartesian Forces: Max 0.043725930 RMS 0.016281468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042060127 RMS 0.013064940 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 6 5 DE= 7.19D-03 DEPred=-1.97D-02 R=-3.66D-01 Trust test=-3.66D-01 RLast= 6.36D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59882. Iteration 1 RMS(Cart)= 0.06985110 RMS(Int)= 0.00349160 Iteration 2 RMS(Cart)= 0.00416602 RMS(Int)= 0.00104587 Iteration 3 RMS(Cart)= 0.00001295 RMS(Int)= 0.00104582 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96172 -0.00189 0.00828 0.00000 0.00828 2.97000 R2 2.88644 0.00741 0.01106 0.00000 0.01106 2.89750 R3 2.08601 -0.00708 -0.01841 0.00000 -0.01841 2.06760 R4 2.87636 -0.00564 -0.01494 0.00000 -0.01494 2.86142 R5 2.37428 -0.00286 0.01111 0.00000 0.01111 2.38539 R6 2.38899 -0.01424 -0.02768 0.00000 -0.02768 2.36130 R7 3.32204 0.03813 0.06612 0.00000 0.06612 3.38816 R8 2.09217 -0.00828 -0.01843 0.00000 -0.01843 2.07374 R9 2.08704 -0.00681 -0.01959 0.00000 -0.01959 2.06745 R10 2.51369 0.00797 0.10594 0.00000 0.10594 2.61963 R11 2.05416 -0.04206 -0.09244 0.00000 -0.09244 1.96172 R12 2.04498 -0.04042 -0.08517 0.00000 -0.08517 1.95980 R13 2.06311 -0.04040 -0.09487 0.00000 -0.09487 1.96824 A1 1.97849 0.01220 0.02237 0.00000 0.02231 2.00080 A2 1.86737 0.00360 0.02287 0.00000 0.02314 1.89051 A3 1.91205 -0.01983 -0.03894 0.00000 -0.03889 1.87316 A4 1.94349 -0.00651 -0.01250 0.00000 -0.01237 1.93112 A5 1.90482 0.00824 0.01800 0.00000 0.01783 1.92266 A6 1.85320 0.00107 -0.01553 0.00000 -0.01563 1.83757 A7 2.05054 -0.02216 -0.05594 0.00000 -0.05169 1.99884 A8 2.00927 0.01065 0.00986 0.00000 0.01411 2.02337 A9 2.22132 0.01169 0.02751 0.00000 0.03180 2.25312 A10 1.89489 0.02639 0.07041 0.00000 0.07031 1.96520 A11 1.97391 -0.00572 -0.03506 0.00000 -0.03441 1.93950 A12 1.96712 -0.01185 -0.05589 0.00000 -0.05416 1.91296 A13 1.87481 -0.01291 -0.01877 0.00000 -0.01946 1.85535 A14 1.86966 -0.00045 0.05552 0.00000 0.05510 1.92476 A15 1.87857 0.00438 -0.01734 0.00000 -0.01578 1.86279 A16 1.77440 -0.02324 -0.10468 0.00000 -0.10468 1.66972 A17 1.94378 0.00111 0.00053 0.00000 0.00054 1.94432 A18 1.98468 0.00109 0.00890 0.00000 0.00891 1.99358 A19 1.84488 0.00320 -0.00293 0.00000 -0.00293 1.84195 A20 1.89564 -0.00134 -0.00128 0.00000 -0.00127 1.89437 A21 1.84938 -0.00224 -0.00583 0.00000 -0.00583 1.84355 A22 1.94081 -0.00199 -0.00053 0.00000 -0.00053 1.94028 D1 2.58006 -0.00072 -0.10222 0.00000 -0.10220 2.47787 D2 -0.62544 0.00245 0.08326 0.00000 0.08364 -0.54180 D3 -1.55388 0.00150 -0.08530 0.00000 -0.08573 -1.63961 D4 1.52380 0.00467 0.10017 0.00000 0.10011 1.62391 D5 0.44788 -0.00524 -0.11139 0.00000 -0.11153 0.33635 D6 -2.75762 -0.00207 0.07408 0.00000 0.07431 -2.68332 D7 1.37108 0.01142 0.05344 0.00000 0.05368 1.42476 D8 -2.83314 0.00951 0.05318 0.00000 0.05393 -2.77921 D9 -0.69728 0.00182 -0.02659 0.00000 -0.02727 -0.72456 D10 -0.73567 0.00285 0.01639 0.00000 0.01645 -0.71922 D11 1.34330 0.00094 0.01612 0.00000 0.01670 1.36000 D12 -2.80403 -0.00675 -0.06365 0.00000 -0.06450 -2.86853 D13 -2.77591 0.00029 0.03195 0.00000 0.03205 -2.74386 D14 -0.69694 -0.00162 0.03168 0.00000 0.03230 -0.66465 D15 1.43892 -0.00931 -0.04809 0.00000 -0.04891 1.39001 D16 1.15758 0.00510 -0.01282 0.00000 -0.01267 1.14492 D17 -2.97697 0.00501 -0.00731 0.00000 -0.00716 -2.98413 D18 -0.84310 0.00541 -0.00458 0.00000 -0.00443 -0.84753 D19 -1.01804 -0.00250 -0.02621 0.00000 -0.02621 -1.04425 D20 1.13059 -0.00259 -0.02070 0.00000 -0.02071 1.10988 D21 -3.01872 -0.00219 -0.01797 0.00000 -0.01797 -3.03670 D22 -3.11477 0.00019 -0.01188 0.00000 -0.01202 -3.12679 D23 -0.96614 0.00010 -0.00637 0.00000 -0.00652 -0.97266 D24 1.16773 0.00050 -0.00364 0.00000 -0.00378 1.16395 D25 -1.21867 0.00169 -0.02660 0.00000 -0.02555 -1.24422 D26 2.92433 0.00083 -0.01325 0.00000 -0.01296 2.91137 D27 0.91028 0.00231 -0.01044 0.00000 -0.01179 0.89849 Item Value Threshold Converged? Maximum Force 0.042060 0.000450 NO RMS Force 0.013065 0.000300 NO Maximum Displacement 0.206211 0.001800 NO RMS Displacement 0.069821 0.001200 NO Predicted change in Energy=-5.813278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011838 -0.050259 -0.056009 2 6 0 0.018645 -0.012573 1.515178 3 8 0 1.168897 0.030670 2.033284 4 8 0 -1.090315 -0.165856 2.070230 5 6 0 -1.065318 -0.952958 -0.669076 6 16 0 -2.668895 -0.155032 -0.749544 7 1 0 -2.908554 -0.191402 0.615345 8 1 0 -0.808199 -1.232294 -1.698685 9 1 0 -1.133054 -1.883577 -0.097854 10 1 0 -0.088837 0.975145 -0.424151 11 7 0 1.386687 -0.501391 -0.502176 12 1 0 1.577426 -1.479417 -0.211087 13 1 0 1.549433 -0.423609 -1.523453 14 1 0 2.060241 0.086741 0.031911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571654 0.000000 3 O 2.389661 1.262293 0.000000 4 O 2.397707 1.249548 2.268045 0.000000 5 C 1.533291 2.613478 3.641702 2.850255 0.000000 6 S 2.770974 3.517404 4.744182 3.231588 1.792936 7 H 2.999888 3.067601 4.322670 2.328806 2.372177 8 H 2.183587 3.535577 4.408127 3.927034 1.097376 9 H 2.161847 2.725608 3.674925 2.766402 1.094045 10 H 1.094129 2.179022 2.917690 2.920065 2.175106 11 N 1.514198 2.486001 2.599823 3.586837 2.498819 12 H 2.125466 2.749804 2.735775 3.747891 2.733314 13 H 2.158004 3.427177 3.605767 4.466460 2.801266 14 H 2.054861 2.525483 2.191605 3.760925 3.367711 6 7 8 9 10 6 S 0.000000 7 H 1.386248 0.000000 8 H 2.350223 3.293886 0.000000 9 H 2.402368 2.554312 1.758511 0.000000 10 H 2.835468 3.223692 2.648529 3.060907 0.000000 11 N 4.077855 4.449050 2.604492 2.902242 2.088880 12 H 4.480532 4.739830 2.822272 2.742784 2.974341 13 H 4.297134 4.949953 2.498621 3.370397 2.418452 14 H 4.799360 5.010658 3.600384 3.754481 2.369766 11 12 13 14 11 N 0.000000 12 H 1.038099 0.000000 13 H 1.037083 1.684582 0.000000 14 H 1.041549 1.656808 1.714800 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.383808 0.549367 -0.306900 2 6 0 -1.127223 -0.815706 -0.074507 3 8 0 -2.386874 -0.734757 -0.085014 4 8 0 -0.402615 -1.788178 0.226509 5 6 0 0.887908 0.735077 0.529300 6 16 0 2.311286 -0.083999 -0.190232 7 1 0 1.884833 -1.372517 0.091797 8 1 0 1.153685 1.796359 0.614606 9 1 0 0.714881 0.371015 1.546382 10 1 0 -0.160794 0.642164 -1.374033 11 7 0 -1.371547 1.657358 -0.007694 12 1 0 -1.639736 1.665144 0.995134 13 1 0 -1.039708 2.604905 -0.267655 14 1 0 -2.238253 1.406464 -0.527979 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4670887 1.4660466 1.0865286 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 378.7497700094 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 -0.383808 0.549367 -0.306900 2 C 2 1.9255 1.100 -1.127223 -0.815706 -0.074507 3 O 3 1.7500 1.100 -2.386874 -0.734757 -0.085014 4 O 4 1.7500 1.100 -0.402615 -1.788178 0.226509 5 C 5 1.9255 1.100 0.887908 0.735077 0.529300 6 S 6 2.0175 1.100 2.311286 -0.083999 -0.190232 7 H 7 1.4430 1.100 1.884833 -1.372517 0.091797 8 H 8 1.4430 1.100 1.153685 1.796359 0.614606 9 H 9 1.4430 1.100 0.714881 0.371015 1.546382 10 H 10 1.4430 1.100 -0.160794 0.642164 -1.374033 11 N 11 1.8300 1.100 -1.371547 1.657358 -0.007694 12 H 12 1.4430 1.100 -1.639736 1.665144 0.995134 13 H 13 1.4430 1.100 -1.039708 2.604905 -0.267655 14 H 14 1.4430 1.100 -2.238253 1.406464 -0.527979 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 3.15D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.004883 -0.002235 -0.005760 Ang= 0.90 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.007543 0.003864 0.011428 Ang= -1.63 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4922883. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 951. Iteration 1 A*A^-1 deviation from orthogonality is 4.32D-15 for 900 98. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 951. Iteration 1 A^-1*A deviation from orthogonality is 6.60D-12 for 1224 1127. Error on total polarization charges = 0.00796 SCF Done: E(RB3LYP) = -721.923211610 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0060 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 -0.002970500 0.004548475 -0.001955232 2 6 0.007457689 -0.022142531 0.003274291 3 8 -0.003063322 0.008082993 -0.005299397 4 8 -0.001656423 0.007469330 -0.000032385 5 6 0.015562773 -0.007099640 0.001910681 6 16 -0.019829201 0.003530481 0.014361162 7 1 0.005102772 0.002133151 -0.016206934 8 1 -0.000837698 0.002754968 0.000399483 9 1 -0.001180770 0.000315464 -0.000090808 10 1 0.000154308 -0.001005315 -0.003100574 11 7 0.009194066 -0.001269450 0.003615093 12 1 -0.001875844 0.009582398 -0.003691187 13 1 -0.001348644 0.000734376 0.010261341 14 1 -0.004709205 -0.007634702 -0.003445533 ------------------------------------------------------------------- Cartesian Forces: Max 0.022142531 RMS 0.007530075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016888517 RMS 0.004557495 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 3 6 5 7 ITU= 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00232 0.00487 0.03834 0.04494 Eigenvalues --- 0.04872 0.05056 0.05265 0.05588 0.05760 Eigenvalues --- 0.05968 0.07289 0.12493 0.14367 0.15376 Eigenvalues --- 0.16002 0.16014 0.16520 0.16772 0.18618 Eigenvalues --- 0.22212 0.24520 0.25528 0.27968 0.28815 Eigenvalues --- 0.30519 0.31796 0.31870 0.31935 0.32024 Eigenvalues --- 0.32128 0.33934 0.43751 0.66629 1.00373 Eigenvalues --- 1.04031 RFO step: Lambda=-6.35410348D-03 EMin= 2.23780730D-03 Quartic linear search produced a step of -0.00394. Iteration 1 RMS(Cart)= 0.06377732 RMS(Int)= 0.00369410 Iteration 2 RMS(Cart)= 0.00365080 RMS(Int)= 0.00100909 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00100907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97000 -0.00221 0.00002 -0.00412 -0.00410 2.96590 R2 2.89750 -0.00027 0.00003 -0.00580 -0.00577 2.89173 R3 2.06760 0.00009 -0.00005 0.00109 0.00104 2.06865 R4 2.86142 -0.00126 -0.00004 -0.00099 -0.00103 2.86039 R5 2.38539 -0.00469 0.00003 -0.00259 -0.00256 2.38283 R6 2.36130 0.00053 -0.00007 0.00059 0.00052 2.36182 R7 3.38816 0.01577 0.00017 0.02765 0.02782 3.41598 R8 2.07374 -0.00128 -0.00005 -0.00196 -0.00201 2.07173 R9 2.06745 -0.00023 -0.00005 0.00027 0.00022 2.06767 R10 2.61963 -0.01689 0.00028 -0.00950 -0.00922 2.61040 R11 1.96172 -0.01041 -0.00024 -0.01865 -0.01889 1.94283 R12 1.95980 -0.01026 -0.00022 -0.01983 -0.02006 1.93975 R13 1.96824 -0.00913 -0.00025 -0.01309 -0.01334 1.95490 A1 2.00080 0.00175 0.00006 0.01230 0.01249 2.01329 A2 1.89051 0.00232 0.00006 0.00828 0.00801 1.89852 A3 1.87316 -0.00750 -0.00010 -0.04474 -0.04485 1.82831 A4 1.93112 -0.00232 -0.00003 0.00379 0.00362 1.93474 A5 1.92266 0.00532 0.00005 0.02018 0.02029 1.94295 A6 1.83757 0.00014 -0.00004 -0.00243 -0.00262 1.83495 A7 1.99884 -0.00502 -0.00016 -0.01323 -0.01797 1.98087 A8 2.02337 0.00307 0.00001 0.01901 0.01445 2.03782 A9 2.25312 0.00335 0.00006 0.01506 0.01054 2.26366 A10 1.96520 0.00270 0.00019 -0.00012 0.00008 1.96528 A11 1.93950 -0.00018 -0.00010 0.00742 0.00729 1.94679 A12 1.91296 -0.00066 -0.00015 0.00761 0.00741 1.92037 A13 1.85535 -0.00149 -0.00005 -0.00580 -0.00586 1.84950 A14 1.92476 -0.00160 0.00015 -0.01514 -0.01499 1.90977 A15 1.86279 0.00112 -0.00005 0.00580 0.00565 1.86843 A16 1.66972 -0.00322 -0.00028 -0.01697 -0.01724 1.65247 A17 1.94432 0.00020 0.00000 0.00096 0.00096 1.94528 A18 1.99358 -0.00066 0.00002 -0.00041 -0.00039 1.99319 A19 1.84195 0.00208 -0.00001 0.00022 0.00021 1.84216 A20 1.89437 0.00016 0.00000 0.00180 0.00180 1.89617 A21 1.84355 -0.00144 -0.00002 -0.01226 -0.01228 1.83127 A22 1.94028 -0.00039 0.00000 0.00881 0.00880 1.94908 D1 2.47787 0.00666 -0.00027 0.10256 0.10217 2.58004 D2 -0.54180 -0.00446 0.00022 -0.05953 -0.05930 -0.60110 D3 -1.63961 0.00667 -0.00022 0.12270 0.12247 -1.51713 D4 1.62391 -0.00445 0.00026 -0.03939 -0.03900 1.58492 D5 0.33635 0.00425 -0.00029 0.10177 0.10140 0.43775 D6 -2.68332 -0.00688 0.00019 -0.06032 -0.06007 -2.74338 D7 1.42476 0.00200 0.00014 -0.00405 -0.00392 1.42083 D8 -2.77921 0.00179 0.00014 -0.00640 -0.00630 -2.78551 D9 -0.72456 0.00265 -0.00007 0.00998 0.00993 -0.71463 D10 -0.71922 -0.00055 0.00004 -0.02720 -0.02713 -0.74634 D11 1.36000 -0.00076 0.00004 -0.02955 -0.02950 1.33050 D12 -2.86853 0.00010 -0.00016 -0.01317 -0.01327 -2.88180 D13 -2.74386 -0.00254 0.00008 -0.03855 -0.03849 -2.78235 D14 -0.66465 -0.00274 0.00008 -0.04090 -0.04086 -0.70550 D15 1.39001 -0.00189 -0.00012 -0.02452 -0.02463 1.36537 D16 1.14492 0.00129 -0.00003 0.11654 0.11637 1.26129 D17 -2.98413 0.00116 -0.00002 0.11941 0.11924 -2.86489 D18 -0.84753 0.00174 -0.00001 0.13038 0.13023 -0.71730 D19 -1.04425 0.00074 -0.00007 0.11832 0.11830 -0.92595 D20 1.10988 0.00060 -0.00005 0.12118 0.12117 1.23106 D21 -3.03670 0.00118 -0.00005 0.13216 0.13216 -2.90454 D22 -3.12679 0.00063 -0.00003 0.10473 0.10480 -3.02200 D23 -0.97266 0.00050 -0.00002 0.10760 0.10767 -0.86499 D24 1.16395 0.00108 -0.00001 0.11857 0.11866 1.28261 D25 -1.24422 0.00235 -0.00007 0.04676 0.04668 -1.19754 D26 2.91137 0.00194 -0.00004 0.04153 0.04152 2.95290 D27 0.89849 0.00224 -0.00002 0.04543 0.04539 0.94388 Item Value Threshold Converged? Maximum Force 0.016889 0.000450 NO RMS Force 0.004557 0.000300 NO Maximum Displacement 0.225244 0.001800 NO RMS Displacement 0.063728 0.001200 NO Predicted change in Energy=-3.805252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001515 -0.065399 -0.071606 2 6 0 0.034230 -0.034970 1.497178 3 8 0 1.190914 0.132363 1.970512 4 8 0 -1.063330 -0.132322 2.087038 5 6 0 -1.074967 -0.966976 -0.685195 6 16 0 -2.700039 -0.176900 -0.735697 7 1 0 -2.873991 -0.189251 0.634618 8 1 0 -0.835166 -1.230076 -1.722104 9 1 0 -1.143150 -1.903783 -0.124004 10 1 0 -0.095961 0.960421 -0.441875 11 7 0 1.387453 -0.506795 -0.480358 12 1 0 1.540069 -1.503237 -0.278363 13 1 0 1.610430 -0.334170 -1.467335 14 1 0 2.035018 -0.004718 0.151105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569486 0.000000 3 O 2.373024 1.260937 0.000000 4 O 2.406590 1.249821 2.272720 0.000000 5 C 1.530239 2.619486 3.659993 2.895179 0.000000 6 S 2.781273 3.533002 4.749603 3.263225 1.807659 7 H 2.960609 3.037361 4.290863 2.321908 2.362890 8 H 2.185312 3.542302 4.426810 3.970729 1.096314 9 H 2.164655 2.739876 3.739083 2.834282 1.094163 10 H 1.094681 2.183501 2.856805 2.919810 2.175435 11 N 1.513651 2.442228 2.540456 3.569046 2.513411 12 H 2.118161 2.752436 2.802594 3.775211 2.700278 13 H 2.149108 3.370795 3.494629 4.452337 2.867672 14 H 2.049573 2.411634 2.010359 3.655664 3.361153 6 7 8 9 10 6 S 0.000000 7 H 1.381366 0.000000 8 H 2.357951 3.285462 0.000000 9 H 2.404204 2.551654 1.761436 0.000000 10 H 2.856756 3.193436 2.642667 3.066156 0.000000 11 N 4.108725 4.416323 2.646715 2.912475 2.086796 12 H 4.466189 4.695106 2.792981 2.717338 2.961915 13 H 4.374949 4.954719 2.616963 3.442445 2.374722 14 H 4.820460 4.936214 3.639831 3.712531 2.413335 11 12 13 14 11 N 0.000000 12 H 1.028100 0.000000 13 H 1.026470 1.668928 0.000000 14 H 1.034489 1.635536 1.705333 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.378368 0.548748 -0.292910 2 6 0 -1.127990 -0.801975 -0.015596 3 8 0 -2.380174 -0.715981 -0.136444 4 8 0 -0.417423 -1.797012 0.243336 5 6 0 0.902451 0.765348 0.515928 6 16 0 2.327342 -0.088053 -0.197530 7 1 0 1.856821 -1.354197 0.091716 8 1 0 1.176711 1.825919 0.559234 9 1 0 0.755921 0.429454 1.546896 10 1 0 -0.179245 0.627264 -1.366460 11 7 0 -1.402173 1.624771 -0.001122 12 1 0 -1.577670 1.713158 1.008025 13 1 0 -1.158627 2.549566 -0.374055 14 1 0 -2.291951 1.275509 -0.396697 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5040789 1.4501312 1.0810942 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 378.6519110374 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 -0.378368 0.548748 -0.292910 2 C 2 1.9255 1.100 -1.127990 -0.801975 -0.015596 3 O 3 1.7500 1.100 -2.380174 -0.715981 -0.136444 4 O 4 1.7500 1.100 -0.417423 -1.797012 0.243336 5 C 5 1.9255 1.100 0.902451 0.765348 0.515928 6 S 6 2.0175 1.100 2.327342 -0.088053 -0.197530 7 H 7 1.4430 1.100 1.856821 -1.354197 0.091716 8 H 8 1.4430 1.100 1.176711 1.825919 0.559234 9 H 9 1.4430 1.100 0.755921 0.429454 1.546896 10 H 10 1.4430 1.100 -0.179245 0.627264 -1.366460 11 N 11 1.8300 1.100 -1.402173 1.624771 -0.001122 12 H 12 1.4430 1.100 -1.577670 1.713158 1.008025 13 H 13 1.4430 1.100 -1.158627 2.549566 -0.374055 14 H 14 1.4430 1.100 -2.291951 1.275509 -0.396697 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 3.12D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003904 -0.000973 -0.001215 Ang= 0.48 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. 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= 4861587. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 154. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 844 272. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 173. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-13 for 1004 1001. Error on total polarization charges = 0.00797 SCF Done: E(RB3LYP) = -721.927103709 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0059 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 0.001452868 -0.001076506 0.000616473 2 6 -0.000607932 0.004712232 0.001838573 3 8 -0.000940158 -0.000654922 0.000647095 4 8 0.001509025 -0.001335502 -0.001016447 5 6 0.010354979 -0.005823927 -0.000039619 6 16 -0.012516150 0.002139486 0.014048454 7 1 0.003028800 0.002030823 -0.014021126 8 1 -0.000070872 0.002286800 0.000238458 9 1 -0.000147387 0.000311101 -0.000143114 10 1 -0.000484570 -0.001112388 -0.000669046 11 7 0.001793826 -0.003861950 -0.003048811 12 1 -0.001031838 0.001667000 -0.002938478 13 1 -0.000125144 0.000052741 0.002098159 14 1 -0.002215447 0.000665010 0.002389428 ------------------------------------------------------------------- Cartesian Forces: Max 0.014048454 RMS 0.004388276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014317818 RMS 0.002511182 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 6 5 7 8 DE= -3.89D-03 DEPred=-3.81D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 7.1352D-01 1.3064D+00 Trust test= 1.02D+00 RLast= 4.35D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00232 0.00482 0.03845 0.04152 Eigenvalues --- 0.04394 0.05020 0.05300 0.05552 0.05956 Eigenvalues --- 0.06153 0.08295 0.12531 0.14357 0.15709 Eigenvalues --- 0.16000 0.16297 0.16569 0.16697 0.19878 Eigenvalues --- 0.22433 0.24937 0.25649 0.28060 0.29213 Eigenvalues --- 0.30515 0.31771 0.31868 0.31940 0.32047 Eigenvalues --- 0.32201 0.34336 0.41856 0.66572 0.91114 Eigenvalues --- 1.03662 RFO step: Lambda=-2.71257863D-03 EMin= 2.06098120D-03 Quartic linear search produced a step of 0.22436. Iteration 1 RMS(Cart)= 0.08923390 RMS(Int)= 0.00656090 Iteration 2 RMS(Cart)= 0.00687333 RMS(Int)= 0.00025921 Iteration 3 RMS(Cart)= 0.00003886 RMS(Int)= 0.00025697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96590 0.00151 -0.00092 0.00740 0.00648 2.97238 R2 2.89173 -0.00104 -0.00129 -0.01030 -0.01160 2.88014 R3 2.06865 -0.00077 0.00023 -0.00140 -0.00117 2.06748 R4 2.86039 -0.00060 -0.00023 -0.00110 -0.00134 2.85905 R5 2.38283 -0.00071 -0.00057 0.00003 -0.00055 2.38228 R6 2.36182 -0.00170 0.00012 -0.00321 -0.00310 2.35872 R7 3.41598 0.01036 0.00624 0.02192 0.02817 3.44415 R8 2.07173 -0.00079 -0.00045 -0.00185 -0.00230 2.06943 R9 2.06767 -0.00033 0.00005 -0.00067 -0.00062 2.06705 R10 2.61040 -0.01432 -0.00207 -0.01651 -0.01858 2.59183 R11 1.94283 -0.00234 -0.00424 -0.00215 -0.00638 1.93644 R12 1.93975 -0.00204 -0.00450 -0.00226 -0.00676 1.93299 R13 1.95490 0.00039 -0.00299 0.00886 0.00587 1.96077 A1 2.01329 -0.00030 0.00280 0.00004 0.00285 2.01614 A2 1.89852 -0.00051 0.00180 -0.01202 -0.01030 1.88822 A3 1.82831 0.00124 -0.01006 0.01040 0.00031 1.82862 A4 1.93474 0.00009 0.00081 -0.00327 -0.00251 1.93223 A5 1.94295 -0.00058 0.00455 0.00192 0.00647 1.94941 A6 1.83495 0.00017 -0.00059 0.00377 0.00315 1.83810 A7 1.98087 0.00179 -0.00403 0.00689 0.00171 1.98258 A8 2.03782 -0.00119 0.00324 -0.00303 -0.00094 2.03689 A9 2.26366 -0.00054 0.00236 -0.00341 -0.00219 2.26146 A10 1.96528 0.00010 0.00002 -0.01280 -0.01281 1.95246 A11 1.94679 -0.00005 0.00164 0.00839 0.00996 1.95675 A12 1.92037 -0.00065 0.00166 0.00375 0.00520 1.92557 A13 1.84950 -0.00005 -0.00131 0.00124 -0.00001 1.84949 A14 1.90977 -0.00013 -0.00336 -0.01286 -0.01627 1.89351 A15 1.86843 0.00085 0.00127 0.01309 0.01421 1.88264 A16 1.65247 -0.00070 -0.00387 -0.00696 -0.01083 1.64164 A17 1.94528 0.00069 0.00021 0.00619 0.00639 1.95167 A18 1.99319 0.00077 -0.00009 0.00511 0.00500 1.99819 A19 1.84216 -0.00417 0.00005 -0.03585 -0.03581 1.80635 A20 1.89617 -0.00079 0.00040 -0.00327 -0.00290 1.89327 A21 1.83127 0.00178 -0.00276 0.01166 0.00890 1.84017 A22 1.94908 0.00182 0.00197 0.01669 0.01865 1.96773 D1 2.58004 -0.00021 0.02292 0.05042 0.07329 2.65333 D2 -0.60110 0.00119 -0.01331 0.06106 0.04776 -0.55333 D3 -1.51713 -0.00075 0.02748 0.03620 0.06367 -1.45346 D4 1.58492 0.00065 -0.00875 0.04685 0.03814 1.62306 D5 0.43775 -0.00019 0.02275 0.04035 0.06307 0.50083 D6 -2.74338 0.00121 -0.01348 0.05099 0.03754 -2.70584 D7 1.42083 -0.00109 -0.00088 -0.07551 -0.07638 1.34445 D8 -2.78551 -0.00112 -0.00141 -0.07681 -0.07830 -2.86380 D9 -0.71463 -0.00052 0.00223 -0.05277 -0.05051 -0.76514 D10 -0.74634 -0.00023 -0.00609 -0.05653 -0.06260 -0.80894 D11 1.33050 -0.00026 -0.00662 -0.05783 -0.06451 1.26599 D12 -2.88180 0.00035 -0.00298 -0.03379 -0.03672 -2.91852 D13 -2.78235 -0.00013 -0.00864 -0.06035 -0.06896 -2.85131 D14 -0.70550 -0.00016 -0.00917 -0.06165 -0.07087 -0.77638 D15 1.36537 0.00045 -0.00553 -0.03761 -0.04309 1.32229 D16 1.26129 0.00091 0.02611 0.17347 0.19954 1.46083 D17 -2.86489 0.00099 0.02675 0.17798 0.20471 -2.66018 D18 -0.71730 0.00078 0.02922 0.17651 0.20571 -0.51159 D19 -0.92595 0.00081 0.02654 0.16536 0.19191 -0.73404 D20 1.23106 0.00090 0.02719 0.16987 0.19707 1.42813 D21 -2.90454 0.00069 0.02965 0.16841 0.19807 -2.70646 D22 -3.02200 0.00092 0.02351 0.16596 0.18948 -2.83251 D23 -0.86499 0.00101 0.02416 0.17047 0.19465 -0.67034 D24 1.28261 0.00080 0.02662 0.16901 0.19565 1.47825 D25 -1.19754 0.00224 0.01047 0.05521 0.06560 -1.13195 D26 2.95290 0.00228 0.00932 0.05167 0.06096 3.01386 D27 0.94388 0.00138 0.01018 0.04197 0.05227 0.99615 Item Value Threshold Converged? Maximum Force 0.014318 0.000450 NO RMS Force 0.002511 0.000300 NO Maximum Displacement 0.276173 0.001800 NO RMS Displacement 0.089606 0.001200 NO Predicted change in Energy=-2.090366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000694 -0.076812 -0.096995 2 6 0 0.017553 0.003244 1.473775 3 8 0 1.155098 0.259786 1.952745 4 8 0 -1.080462 -0.119607 2.054488 5 6 0 -1.068779 -0.984311 -0.695766 6 16 0 -2.716114 -0.205115 -0.666136 7 1 0 -2.787002 -0.179973 0.703336 8 1 0 -0.866712 -1.221854 -1.745518 9 1 0 -1.120669 -1.926454 -0.142462 10 1 0 -0.092590 0.940196 -0.489706 11 7 0 1.392860 -0.527340 -0.476511 12 1 0 1.492018 -1.545791 -0.421925 13 1 0 1.699967 -0.220920 -1.402850 14 1 0 1.985522 -0.150862 0.287438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572915 0.000000 3 O 2.377096 1.260648 0.000000 4 O 2.407616 1.248182 2.269806 0.000000 5 C 1.524102 2.619597 3.675325 2.883010 0.000000 6 S 2.777389 3.477869 4.696909 3.175605 1.822563 7 H 2.900807 2.914219 4.158672 2.177506 2.357273 8 H 2.186032 3.556210 4.467674 3.962408 1.095097 9 H 2.162774 2.762518 3.787961 2.844802 1.093833 10 H 1.094062 2.178364 2.825819 2.927798 2.167749 11 N 1.512945 2.444709 2.564640 3.562236 2.513278 12 H 2.119356 2.857837 3.002112 3.845033 2.635893 13 H 2.149017 3.340021 3.433363 4.437819 2.957819 14 H 2.024433 2.303052 1.905645 3.538885 3.315130 6 7 8 9 10 6 S 0.000000 7 H 1.371536 0.000000 8 H 2.370467 3.281755 0.000000 9 H 2.404722 2.557779 1.769391 0.000000 10 H 2.868056 3.152457 2.617401 3.065161 0.000000 11 N 4.125950 4.357057 2.682983 2.896022 2.088157 12 H 4.423283 4.630516 2.724049 2.655022 2.948849 13 H 4.477139 4.956873 2.776172 3.528940 2.322775 14 H 4.797670 4.790700 3.662673 3.603605 2.472430 11 12 13 14 11 N 0.000000 12 H 1.024721 0.000000 13 H 1.022895 1.661548 0.000000 14 H 1.037594 1.640905 1.715670 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.393073 0.567644 -0.288201 2 6 0 -1.091390 -0.812183 -0.000990 3 8 0 -2.339464 -0.792465 -0.177503 4 8 0 -0.344618 -1.768783 0.290911 5 6 0 0.890703 0.828483 0.490753 6 16 0 2.304339 -0.088645 -0.203688 7 1 0 1.776807 -1.319400 0.093068 8 1 0 1.177790 1.885083 0.470402 9 1 0 0.766700 0.534496 1.537016 10 1 0 -0.214190 0.642251 -1.364958 11 7 0 -1.451297 1.605842 0.013975 12 1 0 -1.491059 1.829588 1.013180 13 1 0 -1.350809 2.478627 -0.509915 14 1 0 -2.340372 1.113107 -0.194251 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4754786 1.4758904 1.0936665 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.6443706857 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 -0.393073 0.567644 -0.288201 2 C 2 1.9255 1.100 -1.091390 -0.812183 -0.000990 3 O 3 1.7500 1.100 -2.339464 -0.792465 -0.177503 4 O 4 1.7500 1.100 -0.344618 -1.768783 0.290911 5 C 5 1.9255 1.100 0.890703 0.828483 0.490753 6 S 6 2.0175 1.100 2.304339 -0.088645 -0.203688 7 H 7 1.4430 1.100 1.776807 -1.319400 0.093068 8 H 8 1.4430 1.100 1.177790 1.885083 0.470402 9 H 9 1.4430 1.100 0.766700 0.534496 1.537016 10 H 10 1.4430 1.100 -0.214190 0.642251 -1.364958 11 N 11 1.8300 1.100 -1.451297 1.605842 0.013975 12 H 12 1.4430 1.100 -1.491059 1.829588 1.013180 13 H 13 1.4430 1.100 -1.350809 2.478627 -0.509915 14 H 14 1.4430 1.100 -2.340372 1.113107 -0.194251 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 3.13D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.008196 -0.002237 -0.009612 Ang= 1.47 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. 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= 4861587. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 881. Iteration 1 A*A^-1 deviation from orthogonality is 8.71D-15 for 881 57. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 262. Iteration 1 A^-1*A deviation from orthogonality is 5.47D-13 for 982 881. Error on total polarization charges = 0.00811 SCF Done: E(RB3LYP) = -721.929201173 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0059 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 0.002141000 -0.000742631 0.000185535 2 6 -0.001960668 0.007188118 -0.000528043 3 8 0.001241748 -0.003528358 -0.000400271 4 8 0.000908788 -0.001902214 0.001771265 5 6 0.002568424 -0.003832006 0.000458882 6 16 -0.007577378 0.000856946 0.007791979 7 1 0.001948238 0.001367037 -0.009449821 8 1 0.000425910 0.001790545 0.000360027 9 1 0.001027717 -0.000297221 -0.000595803 10 1 -0.000326222 -0.000666706 -0.000233661 11 7 -0.001537414 -0.005367295 -0.000147398 12 1 -0.000966766 -0.000839720 -0.002953094 13 1 0.000969696 0.000542263 0.000522254 14 1 0.001136929 0.005431243 0.003218149 ------------------------------------------------------------------- Cartesian Forces: Max 0.009449821 RMS 0.003116189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009503685 RMS 0.002127811 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= -2.10D-03 DEPred=-2.09D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-01 DXNew= 1.2000D+00 1.9446D+00 Trust test= 1.00D+00 RLast= 6.48D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00256 0.00676 0.03101 0.03907 Eigenvalues --- 0.04373 0.05006 0.05429 0.05491 0.06093 Eigenvalues --- 0.06377 0.08775 0.12547 0.14268 0.15241 Eigenvalues --- 0.15995 0.16041 0.16509 0.17104 0.19775 Eigenvalues --- 0.22481 0.25167 0.26258 0.29131 0.30311 Eigenvalues --- 0.30540 0.31685 0.31881 0.31940 0.32036 Eigenvalues --- 0.32786 0.33551 0.41855 0.66605 0.77666 Eigenvalues --- 1.03678 RFO step: Lambda=-1.93979865D-03 EMin= 2.18942808D-03 Quartic linear search produced a step of 0.15397. Iteration 1 RMS(Cart)= 0.05537683 RMS(Int)= 0.00262044 Iteration 2 RMS(Cart)= 0.00256429 RMS(Int)= 0.00009484 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00009475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97238 0.00093 0.00100 0.00756 0.00856 2.98094 R2 2.88014 0.00175 -0.00179 -0.00382 -0.00561 2.87453 R3 2.06748 -0.00051 -0.00018 -0.00051 -0.00069 2.06679 R4 2.85905 -0.00046 -0.00021 -0.00176 -0.00197 2.85709 R5 2.38228 0.00025 -0.00008 -0.00047 -0.00055 2.38173 R6 2.35872 0.00021 -0.00048 -0.00004 -0.00051 2.35821 R7 3.44415 0.00601 0.00434 0.02215 0.02649 3.47064 R8 2.06943 -0.00066 -0.00035 -0.00234 -0.00270 2.06674 R9 2.06705 -0.00009 -0.00010 0.00043 0.00034 2.06738 R10 2.59183 -0.00950 -0.00286 -0.02566 -0.02852 2.56331 R11 1.93644 0.00058 -0.00098 0.00354 0.00256 1.93900 R12 1.93299 -0.00002 -0.00104 0.00084 -0.00020 1.93279 R13 1.96077 0.00499 0.00090 0.02510 0.02600 1.98677 A1 2.01614 0.00200 0.00044 0.01083 0.01128 2.02742 A2 1.88822 0.00015 -0.00159 0.00015 -0.00152 1.88670 A3 1.82862 -0.00272 0.00005 -0.01927 -0.01925 1.80937 A4 1.93223 -0.00076 -0.00039 0.00162 0.00122 1.93344 A5 1.94941 0.00082 0.00100 0.00578 0.00683 1.95624 A6 1.83810 0.00028 0.00049 -0.00106 -0.00063 1.83747 A7 1.98258 -0.00246 0.00026 -0.00668 -0.00647 1.97612 A8 2.03689 0.00348 -0.00014 0.01404 0.01384 2.05073 A9 2.26146 -0.00073 -0.00034 -0.00613 -0.00652 2.25494 A10 1.95246 0.00243 -0.00197 -0.00362 -0.00561 1.94685 A11 1.95675 -0.00112 0.00153 -0.00093 0.00055 1.95731 A12 1.92557 -0.00138 0.00080 0.00184 0.00258 1.92814 A13 1.84949 -0.00111 0.00000 -0.00641 -0.00642 1.84307 A14 1.89351 0.00043 -0.00250 -0.00233 -0.00485 1.88866 A15 1.88264 0.00077 0.00219 0.01166 0.01380 1.89644 A16 1.64164 -0.00171 -0.00167 -0.01401 -0.01568 1.62596 A17 1.95167 0.00045 0.00098 0.01179 0.01283 1.96450 A18 1.99819 0.00088 0.00077 0.00187 0.00243 2.00062 A19 1.80635 -0.00361 -0.00551 -0.04462 -0.05027 1.75607 A20 1.89327 -0.00078 -0.00045 -0.00445 -0.00494 1.88834 A21 1.84017 0.00313 0.00137 0.03772 0.03933 1.87949 A22 1.96773 0.00010 0.00287 0.00015 0.00256 1.97029 D1 2.65333 -0.00280 0.01129 -0.08611 -0.07485 2.57848 D2 -0.55333 0.00139 0.00735 -0.06857 -0.06124 -0.61458 D3 -1.45346 -0.00222 0.00980 -0.07593 -0.06614 -1.51960 D4 1.62306 0.00197 0.00587 -0.05840 -0.05254 1.57052 D5 0.50083 -0.00309 0.00971 -0.08594 -0.07619 0.42464 D6 -2.70584 0.00110 0.00578 -0.06841 -0.06259 -2.76843 D7 1.34445 0.00154 -0.01176 0.01316 0.00140 1.34585 D8 -2.86380 0.00102 -0.01206 0.00186 -0.01021 -2.87402 D9 -0.76514 0.00031 -0.00778 0.01729 0.00953 -0.75561 D10 -0.80894 0.00041 -0.00964 0.00333 -0.00632 -0.81526 D11 1.26599 -0.00010 -0.00993 -0.00797 -0.01793 1.24807 D12 -2.91852 -0.00081 -0.00565 0.00745 0.00181 -2.91671 D13 -2.85131 0.00003 -0.01062 -0.00002 -0.01063 -2.86194 D14 -0.77638 -0.00049 -0.01091 -0.01132 -0.02224 -0.79862 D15 1.32229 -0.00120 -0.00663 0.00411 -0.00250 1.31979 D16 1.46083 0.00147 0.03072 0.08825 0.11888 1.57971 D17 -2.66018 0.00148 0.03152 0.09334 0.12473 -2.53546 D18 -0.51159 -0.00042 0.03167 0.06338 0.09523 -0.41636 D19 -0.73404 0.00033 0.02955 0.08442 0.11390 -0.62014 D20 1.42813 0.00035 0.03034 0.08951 0.11974 1.54788 D21 -2.70646 -0.00155 0.03050 0.05954 0.09025 -2.61621 D22 -2.83251 0.00062 0.02917 0.07994 0.10905 -2.72346 D23 -0.67034 0.00063 0.02997 0.08503 0.11490 -0.55544 D24 1.47825 -0.00126 0.03012 0.05507 0.08540 1.56365 D25 -1.13195 0.00148 0.01010 0.06798 0.07808 -1.05387 D26 3.01386 0.00214 0.00939 0.07549 0.08485 3.09871 D27 0.99615 0.00160 0.00805 0.06637 0.07445 1.07060 Item Value Threshold Converged? Maximum Force 0.009504 0.000450 NO RMS Force 0.002128 0.000300 NO Maximum Displacement 0.165182 0.001800 NO RMS Displacement 0.055457 0.001200 NO Predicted change in Energy=-1.244727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014398 -0.088925 -0.108125 2 6 0 0.022700 0.012538 1.465616 3 8 0 1.180619 0.206562 1.923955 4 8 0 -1.065821 -0.048805 2.072773 5 6 0 -1.069440 -1.013720 -0.695908 6 16 0 -2.736291 -0.243355 -0.661579 7 1 0 -2.735691 -0.123971 0.689601 8 1 0 -0.874539 -1.246370 -1.746622 9 1 0 -1.114011 -1.950421 -0.132467 10 1 0 -0.116827 0.922492 -0.511507 11 7 0 1.387679 -0.522637 -0.471343 12 1 0 1.486579 -1.543228 -0.509335 13 1 0 1.739675 -0.134761 -1.349835 14 1 0 1.919761 -0.181212 0.368693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577444 0.000000 3 O 2.375863 1.260355 0.000000 4 O 2.421448 1.247910 2.265800 0.000000 5 C 1.521134 2.630241 3.662723 2.932008 0.000000 6 S 2.781881 3.493204 4.714828 3.210140 1.836582 7 H 2.836023 2.868720 4.119510 2.169627 2.342579 8 H 2.182704 3.564879 4.450598 4.007309 1.093669 9 H 2.162153 2.774741 3.761219 2.912310 1.094011 10 H 1.093698 2.180940 2.850859 2.919334 2.165732 11 N 1.511904 2.429278 2.512381 3.566049 2.515756 12 H 2.128121 2.909258 3.012687 3.926236 2.616949 13 H 2.149586 3.300980 3.338675 4.426335 3.015182 14 H 1.994202 2.199913 1.765089 3.440221 3.280514 6 7 8 9 10 6 S 0.000000 7 H 1.356444 0.000000 8 H 2.376864 3.264789 0.000000 9 H 2.413675 2.577122 1.777226 0.000000 10 H 2.871117 3.065321 2.608371 3.064584 0.000000 11 N 4.137792 4.302197 2.695877 2.900319 2.086517 12 H 4.421027 4.612949 2.682141 2.659117 2.941206 13 H 4.529875 4.918162 2.868315 3.594736 2.295034 14 H 4.769082 4.666850 3.662954 3.547539 2.478024 11 12 13 14 11 N 0.000000 12 H 1.026075 0.000000 13 H 1.022789 1.659601 0.000000 14 H 1.051353 1.677400 1.728562 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.380192 0.567649 -0.291905 2 6 0 -1.094304 -0.809389 -0.005304 3 8 0 -2.348092 -0.752470 -0.120502 4 8 0 -0.368778 -1.794533 0.240427 5 6 0 0.892140 0.840129 0.495988 6 16 0 2.319958 -0.093095 -0.184794 7 1 0 1.732518 -1.296529 0.031083 8 1 0 1.183661 1.893504 0.456873 9 1 0 0.762951 0.551387 1.543269 10 1 0 -0.192750 0.635872 -1.367259 11 7 0 -1.454617 1.593016 -0.008908 12 1 0 -1.449445 1.909433 0.967148 13 1 0 -1.425668 2.418333 -0.612325 14 1 0 -2.319179 1.012105 -0.151795 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4976283 1.4659382 1.0864597 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.4190626338 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 -0.380192 0.567649 -0.291905 2 C 2 1.9255 1.100 -1.094304 -0.809389 -0.005304 3 O 3 1.7500 1.100 -2.348092 -0.752470 -0.120502 4 O 4 1.7500 1.100 -0.368778 -1.794533 0.240427 5 C 5 1.9255 1.100 0.892140 0.840129 0.495988 6 S 6 2.0175 1.100 2.319958 -0.093095 -0.184794 7 H 7 1.4430 1.100 1.732518 -1.296529 0.031083 8 H 8 1.4430 1.100 1.183661 1.893504 0.456873 9 H 9 1.4430 1.100 0.762951 0.551387 1.543269 10 H 10 1.4430 1.100 -0.192750 0.635872 -1.367259 11 N 11 1.8300 1.100 -1.454617 1.593016 -0.008908 12 H 12 1.4430 1.100 -1.449445 1.909433 0.967148 13 H 13 1.4430 1.100 -1.425668 2.418333 -0.612325 14 H 14 1.4430 1.100 -2.319179 1.012105 -0.151795 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 3.13D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001382 0.000348 0.001619 Ang= 0.25 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. 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= 4838700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 903 462. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-06 for 838 786. Iteration 2 A*A^-1 deviation from unit magnitude is 9.33D-15 for 246. Iteration 2 A*A^-1 deviation from orthogonality is 6.01D-15 for 856 9. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 696. Iteration 2 A^-1*A deviation from orthogonality is 5.56D-16 for 839 145. Error on total polarization charges = 0.00798 SCF Done: E(RB3LYP) = -721.930479763 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0059 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 0.003590251 0.000305478 0.000348624 2 6 -0.006223636 0.004512008 -0.000690785 3 8 0.003667010 -0.001631211 0.002161521 4 8 0.001022669 -0.001308387 -0.001061183 5 6 -0.002991462 -0.001681719 0.001279306 6 16 -0.002205673 -0.000594891 0.001643150 7 1 0.000323093 0.001235877 -0.001567453 8 1 0.001059180 0.000778284 0.000211708 9 1 0.001231771 -0.000563799 -0.001349298 10 1 -0.000987174 -0.000430896 -0.000144342 11 7 -0.000409687 -0.003548393 -0.002371430 12 1 -0.000362303 0.001305882 -0.000472888 13 1 0.000084651 0.000389688 0.000574444 14 1 0.002201310 0.001232079 0.001438628 ------------------------------------------------------------------- Cartesian Forces: Max 0.006223636 RMS 0.001944058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003909247 RMS 0.001165430 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.28D-03 DEPred=-1.24D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 2.0182D+00 1.2029D+00 Trust test= 1.03D+00 RLast= 4.01D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00281 0.00656 0.02765 0.03906 Eigenvalues --- 0.04337 0.04997 0.05430 0.05477 0.05994 Eigenvalues --- 0.06674 0.07946 0.12562 0.14282 0.15494 Eigenvalues --- 0.15956 0.16023 0.16585 0.17755 0.20179 Eigenvalues --- 0.22388 0.25224 0.26613 0.29140 0.30121 Eigenvalues --- 0.30403 0.31730 0.31852 0.31887 0.31966 Eigenvalues --- 0.33080 0.34415 0.42708 0.66707 0.75600 Eigenvalues --- 1.04533 RFO step: Lambda=-1.07713637D-03 EMin= 2.19230139D-03 Quartic linear search produced a step of 0.28657. Iteration 1 RMS(Cart)= 0.06905372 RMS(Int)= 0.00276544 Iteration 2 RMS(Cart)= 0.00293353 RMS(Int)= 0.00009003 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00008983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98094 0.00048 0.00245 0.00295 0.00540 2.98634 R2 2.87453 0.00219 -0.00161 0.00888 0.00727 2.88180 R3 2.06679 -0.00025 -0.00020 -0.00104 -0.00123 2.06556 R4 2.85709 0.00178 -0.00056 0.00595 0.00538 2.86247 R5 2.38173 0.00391 -0.00016 0.00393 0.00377 2.38550 R6 2.35821 -0.00135 -0.00015 -0.00242 -0.00256 2.35565 R7 3.47064 0.00198 0.00759 0.00646 0.01405 3.48469 R8 2.06674 -0.00018 -0.00077 -0.00177 -0.00255 2.06419 R9 2.06738 -0.00027 0.00010 -0.00108 -0.00098 2.06640 R10 2.56331 -0.00144 -0.00817 -0.00829 -0.01646 2.54685 R11 1.93900 -0.00132 0.00073 -0.00877 -0.00804 1.93096 R12 1.93279 -0.00031 -0.00006 -0.00510 -0.00515 1.92764 R13 1.98677 0.00266 0.00745 0.01120 0.01865 2.00542 A1 2.02742 -0.00179 0.00323 -0.01377 -0.01057 2.01685 A2 1.88670 -0.00003 -0.00043 0.00083 0.00027 1.88697 A3 1.80937 0.00231 -0.00552 0.01235 0.00685 1.81622 A4 1.93344 0.00037 0.00035 -0.00712 -0.00683 1.92661 A5 1.95624 -0.00053 0.00196 0.00338 0.00539 1.96163 A6 1.83747 -0.00010 -0.00018 0.00733 0.00713 1.84461 A7 1.97612 0.00151 -0.00185 0.00523 0.00305 1.97917 A8 2.05073 -0.00134 0.00397 -0.00304 0.00060 2.05133 A9 2.25494 -0.00003 -0.00187 -0.00011 -0.00231 2.25264 A10 1.94685 0.00109 -0.00161 0.00966 0.00806 1.95491 A11 1.95731 -0.00121 0.00016 -0.01392 -0.01380 1.94350 A12 1.92814 -0.00053 0.00074 -0.00546 -0.00480 1.92334 A13 1.84307 0.00023 -0.00184 0.00291 0.00110 1.84417 A14 1.88866 0.00043 -0.00139 0.01046 0.00906 1.89772 A15 1.89644 0.00006 0.00395 -0.00272 0.00114 1.89758 A16 1.62596 0.00070 -0.00449 0.00090 -0.00360 1.62236 A17 1.96450 -0.00013 0.00368 0.00202 0.00572 1.97022 A18 2.00062 -0.00038 0.00070 -0.00581 -0.00522 1.99540 A19 1.75607 0.00128 -0.01441 0.00438 -0.01013 1.74594 A20 1.88834 0.00011 -0.00141 -0.00229 -0.00371 1.88463 A21 1.87949 0.00000 0.01127 0.01279 0.02412 1.90361 A22 1.97029 -0.00084 0.00073 -0.00967 -0.00919 1.96110 D1 2.57848 -0.00139 -0.02145 -0.09105 -0.11251 2.46597 D2 -0.61458 0.00121 -0.01755 -0.05267 -0.07024 -0.68482 D3 -1.51960 -0.00226 -0.01895 -0.11018 -0.12915 -1.64875 D4 1.57052 0.00035 -0.01506 -0.07181 -0.08688 1.48365 D5 0.42464 -0.00135 -0.02183 -0.09613 -0.11794 0.30670 D6 -2.76843 0.00125 -0.01794 -0.05776 -0.07567 -2.84409 D7 1.34585 -0.00084 0.00040 -0.09731 -0.09688 1.24897 D8 -2.87402 -0.00062 -0.00293 -0.09639 -0.09932 -2.97334 D9 -0.75561 -0.00175 0.00273 -0.11326 -0.11047 -0.86608 D10 -0.81526 0.00029 -0.00181 -0.08160 -0.08344 -0.89870 D11 1.24807 0.00051 -0.00514 -0.08068 -0.08588 1.16218 D12 -2.91671 -0.00062 0.00052 -0.09755 -0.09703 -3.01374 D13 -2.86194 0.00051 -0.00305 -0.08829 -0.09132 -2.95326 D14 -0.79862 0.00074 -0.00637 -0.08737 -0.09377 -0.89239 D15 1.31979 -0.00040 -0.00072 -0.10423 -0.10491 1.21487 D16 1.57971 -0.00023 0.03407 0.04036 0.07440 1.65411 D17 -2.53546 -0.00050 0.03574 0.03418 0.06985 -2.46560 D18 -0.41636 -0.00087 0.02729 0.02245 0.04983 -0.36654 D19 -0.62014 0.00072 0.03264 0.04693 0.07955 -0.54059 D20 1.54788 0.00046 0.03432 0.04076 0.07500 1.62288 D21 -2.61621 0.00008 0.02586 0.02902 0.05498 -2.56124 D22 -2.72346 0.00063 0.03125 0.04906 0.08030 -2.64317 D23 -0.55544 0.00036 0.03293 0.04289 0.07575 -0.47970 D24 1.56365 -0.00001 0.02447 0.03116 0.05572 1.61937 D25 -1.05387 0.00084 0.02237 0.03713 0.05947 -0.99440 D26 3.09871 0.00154 0.02432 0.04668 0.07099 -3.11349 D27 1.07060 0.00115 0.02134 0.04340 0.06477 1.13537 Item Value Threshold Converged? Maximum Force 0.003909 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.278295 0.001800 NO RMS Displacement 0.069091 0.001200 NO Predicted change in Energy=-6.773412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010187 -0.083582 -0.130470 2 6 0 -0.006992 0.056157 1.443640 3 8 0 1.152393 0.120163 1.938879 4 8 0 -1.111167 0.098462 2.020620 5 6 0 -1.070069 -1.016880 -0.705946 6 16 0 -2.764795 -0.301832 -0.575494 7 1 0 -2.676638 -0.157681 0.761606 8 1 0 -0.906609 -1.195676 -1.771066 9 1 0 -1.052595 -1.976613 -0.182180 10 1 0 -0.109608 0.916494 -0.560250 11 7 0 1.397297 -0.534151 -0.462813 12 1 0 1.480358 -1.549180 -0.546095 13 1 0 1.783500 -0.116083 -1.309331 14 1 0 1.905107 -0.215411 0.412814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580304 0.000000 3 O 2.382290 1.262351 0.000000 4 O 2.423321 1.246554 2.265139 0.000000 5 C 1.524981 2.627215 3.636935 2.946156 0.000000 6 S 2.798848 3.436646 4.673811 3.103954 1.844019 7 H 2.812695 2.763677 4.015551 2.025198 2.339443 8 H 2.175288 3.565211 4.442365 4.011673 1.092322 9 H 2.161679 2.805126 3.709088 3.026830 1.093492 10 H 1.093045 2.183182 2.910744 2.886725 2.163711 11 N 1.514752 2.440298 2.501246 3.586088 2.525874 12 H 2.131301 2.957763 3.011538 4.002343 2.610282 13 H 2.146644 3.288522 3.317375 4.417431 3.052600 14 H 1.995216 2.189172 1.734377 3.432414 3.278056 6 7 8 9 10 6 S 0.000000 7 H 1.347734 0.000000 8 H 2.383528 3.259580 0.000000 9 H 2.427183 2.614720 1.776438 0.000000 10 H 2.921399 3.080714 2.561747 3.066306 0.000000 11 N 4.170094 4.270583 2.730774 2.856821 2.093951 12 H 4.424711 4.574600 2.706128 2.594414 2.933895 13 H 4.610858 4.917657 2.935201 3.574280 2.282805 14 H 4.774119 4.595365 3.692695 3.493401 2.507417 11 12 13 14 11 N 0.000000 12 H 1.021821 0.000000 13 H 1.020061 1.651723 0.000000 14 H 1.061220 1.696720 1.729288 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.409570 0.580382 -0.323833 2 6 0 -1.041153 -0.836703 -0.023279 3 8 0 -2.303016 -0.826237 0.010216 4 8 0 -0.258973 -1.794266 0.135350 5 6 0 0.860773 0.912369 0.451783 6 16 0 2.306615 -0.068660 -0.137734 7 1 0 1.689828 -1.245130 0.090038 8 1 0 1.142958 1.959767 0.323341 9 1 0 0.714504 0.716406 1.517583 10 1 0 -0.228246 0.650445 -1.399454 11 7 0 -1.533691 1.553350 -0.033729 12 1 0 -1.497518 1.930884 0.915101 13 1 0 -1.588233 2.338165 -0.683048 14 1 0 -2.367673 0.902312 -0.116271 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4896788 1.4918596 1.0918104 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 380.0972683504 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 -0.409570 0.580382 -0.323833 2 C 2 1.9255 1.100 -1.041153 -0.836703 -0.023279 3 O 3 1.7500 1.100 -2.303016 -0.826237 0.010216 4 O 4 1.7500 1.100 -0.258973 -1.794266 0.135350 5 C 5 1.9255 1.100 0.860773 0.912369 0.451783 6 S 6 2.0175 1.100 2.306615 -0.068660 -0.137734 7 H 7 1.4430 1.100 1.689828 -1.245130 0.090038 8 H 8 1.4430 1.100 1.142958 1.959767 0.323341 9 H 9 1.4430 1.100 0.714504 0.716406 1.517583 10 H 10 1.4430 1.100 -0.228246 0.650445 -1.399454 11 N 11 1.8300 1.100 -1.533691 1.553350 -0.033729 12 H 12 1.4430 1.100 -1.497518 1.930884 0.915101 13 H 13 1.4430 1.100 -1.588233 2.338165 -0.683048 14 H 14 1.4430 1.100 -2.367673 0.902312 -0.116271 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 3.06D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.006081 -0.000971 -0.015526 Ang= 1.91 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. 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= 4961388. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 315. Iteration 1 A*A^-1 deviation from orthogonality is 5.87D-15 for 938 468. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 843. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-13 for 857 832. Error on total polarization charges = 0.00801 SCF Done: E(RB3LYP) = -721.930797800 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0059 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 0.000473294 0.002679841 0.001381620 2 6 -0.000013765 -0.002316109 -0.002086093 3 8 0.001172183 0.001399483 0.001507014 4 8 0.000701151 0.000507510 0.001922699 5 6 -0.001619717 0.000066220 0.001580779 6 16 -0.000197154 -0.002425892 -0.005611363 7 1 0.000760862 0.002102839 0.003403970 8 1 0.000554923 -0.000082688 -0.000582418 9 1 0.000283641 -0.000994962 -0.001047160 10 1 -0.000632816 -0.000021032 -0.000567922 11 7 -0.002079097 0.002761176 0.001187339 12 1 0.000371314 -0.001890837 0.001125913 13 1 0.000380086 0.001321248 -0.001497667 14 1 -0.000154904 -0.003106797 -0.000716712 ------------------------------------------------------------------- Cartesian Forces: Max 0.005611363 RMS 0.001721094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003671545 RMS 0.001397263 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.18D-04 DEPred=-6.77D-04 R= 4.70D-01 Trust test= 4.70D-01 RLast= 4.51D-01 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00461 0.00807 0.02347 0.03884 Eigenvalues --- 0.04376 0.04837 0.05060 0.05563 0.06431 Eigenvalues --- 0.06727 0.08132 0.12485 0.14341 0.15671 Eigenvalues --- 0.16014 0.16510 0.16902 0.18583 0.19639 Eigenvalues --- 0.22375 0.25419 0.26951 0.28824 0.30313 Eigenvalues --- 0.31440 0.31741 0.31882 0.31955 0.32232 Eigenvalues --- 0.33683 0.36154 0.42252 0.66813 0.76529 Eigenvalues --- 1.03377 RFO step: Lambda=-9.42547351D-04 EMin= 1.87022290D-03 Quartic linear search produced a step of -0.31674. Iteration 1 RMS(Cart)= 0.06369830 RMS(Int)= 0.00229682 Iteration 2 RMS(Cart)= 0.00267138 RMS(Int)= 0.00004546 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00004540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98634 0.00131 -0.00171 0.00871 0.00700 2.99334 R2 2.88180 0.00179 -0.00230 0.01098 0.00868 2.89048 R3 2.06556 0.00026 0.00039 -0.00032 0.00007 2.06562 R4 2.86247 -0.00113 -0.00170 0.00521 0.00351 2.86597 R5 2.38550 0.00175 -0.00119 0.00658 0.00538 2.39088 R6 2.35565 0.00028 0.00081 -0.00317 -0.00236 2.35329 R7 3.48469 -0.00079 -0.00445 0.01404 0.00959 3.49428 R8 2.06419 0.00066 0.00081 -0.00040 0.00040 2.06459 R9 2.06640 0.00037 0.00031 -0.00047 -0.00016 2.06624 R10 2.54685 0.00367 0.00521 -0.00905 -0.00384 2.54301 R11 1.93096 0.00182 0.00255 -0.00180 0.00075 1.93171 R12 1.92764 0.00194 0.00163 0.00221 0.00385 1.93148 R13 2.00542 -0.00161 -0.00591 0.01744 0.01154 2.01695 A1 2.01685 0.00318 0.00335 -0.00437 -0.00096 2.01589 A2 1.88697 -0.00046 -0.00008 0.00464 0.00453 1.89150 A3 1.81622 -0.00085 -0.00217 0.01213 0.00991 1.82613 A4 1.92661 -0.00034 0.00216 -0.00755 -0.00535 1.92127 A5 1.96163 -0.00296 -0.00171 -0.01195 -0.01366 1.94796 A6 1.84461 0.00134 -0.00226 0.00969 0.00734 1.85195 A7 1.97917 -0.00003 -0.00097 0.00694 0.00603 1.98520 A8 2.05133 0.00246 -0.00019 0.00237 0.00224 2.05357 A9 2.25264 -0.00244 0.00073 -0.00903 -0.00825 2.24439 A10 1.95491 0.00245 -0.00255 0.01309 0.01046 1.96537 A11 1.94350 -0.00059 0.00437 -0.01937 -0.01501 1.92849 A12 1.92334 -0.00043 0.00152 -0.00154 -0.00021 1.92313 A13 1.84417 -0.00163 -0.00035 -0.00445 -0.00475 1.83942 A14 1.89772 0.00036 -0.00287 0.02108 0.01809 1.91582 A15 1.89758 -0.00023 -0.00036 -0.00859 -0.00899 1.88860 A16 1.62236 0.00042 0.00114 0.00095 0.00209 1.62446 A17 1.97022 -0.00030 -0.00181 0.00090 -0.00091 1.96931 A18 1.99540 -0.00062 0.00165 -0.00643 -0.00476 1.99064 A19 1.74594 0.00175 0.00321 0.00244 0.00568 1.75162 A20 1.88463 0.00067 0.00117 0.00096 0.00213 1.88676 A21 1.90361 -0.00175 -0.00764 0.00593 -0.00171 1.90190 A22 1.96110 0.00017 0.00291 -0.00329 -0.00034 1.96076 D1 2.46597 -0.00042 0.03564 -0.07037 -0.03473 2.43124 D2 -0.68482 -0.00151 0.02225 -0.04080 -0.01855 -0.70337 D3 -1.64875 0.00106 0.04091 -0.07978 -0.03888 -1.68762 D4 1.48365 -0.00003 0.02752 -0.05020 -0.02269 1.46095 D5 0.30670 0.00200 0.03736 -0.06148 -0.02412 0.28258 D6 -2.84409 0.00091 0.02397 -0.03191 -0.00794 -2.85203 D7 1.24897 0.00245 0.03069 0.04959 0.08028 1.32925 D8 -2.97334 0.00161 0.03146 0.03967 0.07108 -2.90226 D9 -0.86608 0.00064 0.03499 0.01501 0.04999 -0.81609 D10 -0.89870 0.00094 0.02643 0.05279 0.07927 -0.81943 D11 1.16218 0.00010 0.02720 0.04287 0.07008 1.23226 D12 -3.01374 -0.00087 0.03073 0.01821 0.04898 -2.96476 D13 -2.95326 0.00136 0.02893 0.05322 0.08216 -2.87111 D14 -0.89239 0.00052 0.02970 0.04330 0.07296 -0.81942 D15 1.21487 -0.00045 0.03323 0.01864 0.05187 1.26674 D16 1.65411 0.00054 -0.02357 0.10888 0.08528 1.73939 D17 -2.46560 0.00070 -0.02213 0.10572 0.08357 -2.38203 D18 -0.36654 0.00171 -0.01578 0.10031 0.08448 -0.28206 D19 -0.54059 -0.00102 -0.02520 0.11318 0.08798 -0.45261 D20 1.62288 -0.00086 -0.02376 0.11002 0.08628 1.70916 D21 -2.56124 0.00015 -0.01741 0.10461 0.08718 -2.47406 D22 -2.64317 0.00021 -0.02543 0.12296 0.09756 -2.54561 D23 -0.47970 0.00037 -0.02399 0.11979 0.09585 -0.38385 D24 1.61937 0.00138 -0.01765 0.11438 0.09676 1.71613 D25 -0.99440 0.00097 -0.01884 0.06311 0.04417 -0.95023 D26 -3.11349 0.00133 -0.02248 0.08212 0.05962 -3.05388 D27 1.13537 0.00227 -0.02051 0.08423 0.06383 1.19920 Item Value Threshold Converged? Maximum Force 0.003672 0.000450 NO RMS Force 0.001397 0.000300 NO Maximum Displacement 0.200493 0.001800 NO RMS Displacement 0.063960 0.001200 NO Predicted change in Energy=-6.348388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015672 -0.084687 -0.112017 2 6 0 0.011553 0.051225 1.465915 3 8 0 1.178225 0.100457 1.952931 4 8 0 -1.081233 0.087893 2.061958 5 6 0 -1.067811 -1.043114 -0.672390 6 16 0 -2.771483 -0.324973 -0.642094 7 1 0 -2.711878 -0.053269 0.674545 8 1 0 -0.864312 -1.262633 -1.723119 9 1 0 -1.053681 -1.985196 -0.117572 10 1 0 -0.148945 0.911638 -0.541435 11 7 0 1.389310 -0.518490 -0.483422 12 1 0 1.462411 -1.524024 -0.652192 13 1 0 1.774894 -0.031367 -1.295038 14 1 0 1.908617 -0.279273 0.417843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584009 0.000000 3 O 2.392421 1.265200 0.000000 4 O 2.427214 1.245308 2.262121 0.000000 5 C 1.529574 2.633430 3.639332 2.959056 0.000000 6 S 2.816596 3.511484 4.745033 3.215478 1.849093 7 H 2.808770 2.838003 4.097658 2.145657 2.344564 8 H 2.168732 3.558554 4.420783 4.024647 1.092535 9 H 2.165509 2.790908 3.690302 3.008123 1.093409 10 H 1.093080 2.189869 2.939602 2.885372 2.163912 11 N 1.516608 2.454120 2.522591 3.598644 2.519600 12 H 2.132653 3.012105 3.083239 4.054011 2.575598 13 H 2.146743 3.277049 3.304950 4.409206 3.080956 14 H 2.005369 2.192381 1.741885 3.431782 3.260550 6 7 8 9 10 6 S 0.000000 7 H 1.345702 0.000000 8 H 2.384350 3.259578 0.000000 9 H 2.445877 2.666347 1.770803 0.000000 10 H 2.901214 2.996377 2.575962 3.064287 0.000000 11 N 4.168312 4.286847 2.677576 2.872852 2.101156 12 H 4.400419 4.620393 2.574656 2.613277 2.922530 13 H 4.602399 4.900087 2.943582 3.633828 2.271196 14 H 4.798843 4.633135 3.638661 3.460065 2.563600 11 12 13 14 11 N 0.000000 12 H 1.022216 0.000000 13 H 1.022097 1.654968 0.000000 14 H 1.067325 1.701023 1.735885 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.392556 0.567555 -0.321237 2 6 0 -1.090563 -0.824016 -0.029004 3 8 0 -2.353452 -0.761259 0.014647 4 8 0 -0.356032 -1.816467 0.133155 5 6 0 0.874901 0.851082 0.486700 6 16 0 2.340893 -0.086669 -0.138306 7 1 0 1.711670 -1.272778 -0.048104 8 1 0 1.150363 1.905442 0.408734 9 1 0 0.709528 0.618297 1.542164 10 1 0 -0.176712 0.626828 -1.391154 11 7 0 -1.469698 1.600538 -0.051402 12 1 0 -1.379473 2.036655 0.868700 13 1 0 -1.519186 2.343515 -0.751558 14 1 0 -2.337410 0.979068 -0.057230 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4683210 1.4558466 1.0726923 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 378.0182881036 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 -0.392556 0.567555 -0.321237 2 C 2 1.9255 1.100 -1.090563 -0.824016 -0.029004 3 O 3 1.7500 1.100 -2.353452 -0.761259 0.014647 4 O 4 1.7500 1.100 -0.356032 -1.816467 0.133155 5 C 5 1.9255 1.100 0.874901 0.851082 0.486700 6 S 6 2.0175 1.100 2.340893 -0.086669 -0.138306 7 H 7 1.4430 1.100 1.711670 -1.272778 -0.048104 8 H 8 1.4430 1.100 1.150363 1.905442 0.408734 9 H 9 1.4430 1.100 0.709528 0.618297 1.542164 10 H 10 1.4430 1.100 -0.176712 0.626828 -1.391154 11 N 11 1.8300 1.100 -1.469698 1.600538 -0.051402 12 H 12 1.4430 1.100 -1.379473 2.036655 0.868700 13 H 13 1.4430 1.100 -1.519186 2.343515 -0.751558 14 H 14 1.4430 1.100 -2.337410 0.979068 -0.057230 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 3.08D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.002321 0.001172 0.012864 Ang= -1.50 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. 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= 4899852. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1061. Iteration 1 A*A^-1 deviation from orthogonality is 4.87D-15 for 912 462. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 441. Iteration 1 A^-1*A deviation from orthogonality is 4.12D-13 for 979 875. Error on total polarization charges = 0.00805 SCF Done: E(RB3LYP) = -721.931069897 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0060 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 -0.000743084 0.002516722 0.001957962 2 6 0.002920721 -0.004274120 -0.000089311 3 8 0.000211058 0.000537068 -0.002732752 4 8 -0.002193855 0.001552571 -0.002079860 5 6 -0.000588435 0.001113189 0.000144592 6 16 0.004051729 -0.002956816 -0.002891696 7 1 0.000134226 0.001472846 0.004384163 8 1 -0.000370622 0.000071179 -0.000880399 9 1 -0.001226181 -0.000470505 -0.000063980 10 1 0.000016319 -0.000101792 -0.000315074 11 7 -0.000688510 0.002570720 0.005511142 12 1 0.000411409 -0.001456232 0.000265493 13 1 0.000210105 0.000337385 0.000308569 14 1 -0.002144880 -0.000912214 -0.003518850 ------------------------------------------------------------------- Cartesian Forces: Max 0.005511142 RMS 0.002035708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005048101 RMS 0.001590714 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.72D-04 DEPred=-6.35D-04 R= 4.29D-01 Trust test= 4.29D-01 RLast= 3.61D-01 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00506 0.00903 0.02447 0.03834 Eigenvalues --- 0.04504 0.05056 0.05329 0.05644 0.06243 Eigenvalues --- 0.06701 0.07921 0.12534 0.14312 0.15182 Eigenvalues --- 0.16018 0.16076 0.16597 0.18432 0.20301 Eigenvalues --- 0.22480 0.26108 0.27622 0.29915 0.30393 Eigenvalues --- 0.31679 0.31832 0.31887 0.31960 0.32985 Eigenvalues --- 0.33496 0.37560 0.43419 0.66729 0.76376 Eigenvalues --- 1.03427 RFO step: Lambda=-3.38497693D-04 EMin= 1.98687565D-03 Quartic linear search produced a step of -0.34460. Iteration 1 RMS(Cart)= 0.01976994 RMS(Int)= 0.00013518 Iteration 2 RMS(Cart)= 0.00018944 RMS(Int)= 0.00002435 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99334 -0.00505 -0.00241 -0.00825 -0.01066 2.98268 R2 2.89048 -0.00115 -0.00299 0.00085 -0.00214 2.88833 R3 2.06562 0.00003 -0.00002 0.00009 0.00007 2.06569 R4 2.86597 -0.00283 -0.00121 -0.00656 -0.00776 2.85821 R5 2.39088 -0.00084 -0.00186 0.00127 -0.00058 2.39030 R6 2.35329 0.00098 0.00081 0.00032 0.00113 2.35442 R7 3.49428 -0.00441 -0.00330 -0.00086 -0.00416 3.49012 R8 2.06459 0.00077 -0.00014 0.00246 0.00233 2.06692 R9 2.06624 0.00035 0.00005 0.00091 0.00096 2.06721 R10 2.54301 0.00459 0.00132 0.00704 0.00836 2.55137 R11 1.93171 0.00142 -0.00026 0.00535 0.00510 1.93681 R12 1.93148 -0.00001 -0.00133 0.00316 0.00184 1.93332 R13 2.01695 -0.00422 -0.00398 -0.00951 -0.01349 2.00346 A1 2.01589 -0.00015 0.00033 0.00239 0.00262 2.01850 A2 1.89150 0.00068 -0.00156 0.00639 0.00484 1.89634 A3 1.82613 -0.00195 -0.00342 -0.01002 -0.01343 1.81271 A4 1.92127 -0.00024 0.00184 0.00396 0.00577 1.92704 A5 1.94796 0.00147 0.00471 -0.00858 -0.00390 1.94407 A6 1.85195 0.00016 -0.00253 0.00596 0.00349 1.85543 A7 1.98520 -0.00190 -0.00208 -0.00308 -0.00520 1.98000 A8 2.05357 -0.00227 -0.00077 -0.00338 -0.00420 2.04937 A9 2.24439 0.00419 0.00284 0.00656 0.00936 2.25375 A10 1.96537 -0.00256 -0.00360 -0.00273 -0.00630 1.95906 A11 1.92849 0.00103 0.00517 0.00150 0.00667 1.93516 A12 1.92313 0.00148 0.00007 0.00547 0.00558 1.92871 A13 1.83942 0.00090 0.00164 -0.00179 -0.00016 1.83926 A14 1.91582 -0.00044 -0.00624 0.00008 -0.00611 1.90970 A15 1.88860 -0.00040 0.00310 -0.00292 0.00016 1.88876 A16 1.62446 0.00070 -0.00072 0.00479 0.00407 1.62852 A17 1.96931 0.00038 0.00031 0.00031 0.00062 1.96993 A18 1.99064 0.00008 0.00164 0.00071 0.00234 1.99299 A19 1.75162 -0.00034 -0.00196 0.00232 0.00036 1.75198 A20 1.88676 0.00010 -0.00073 0.00490 0.00416 1.89092 A21 1.90190 -0.00017 0.00059 -0.01087 -0.01028 1.89162 A22 1.96076 -0.00008 0.00012 0.00159 0.00170 1.96246 D1 2.43124 0.00062 0.01197 -0.02178 -0.00981 2.42142 D2 -0.70337 -0.00113 0.00639 -0.03426 -0.02786 -0.73123 D3 -1.68762 0.00073 0.01340 -0.00971 0.00370 -1.68392 D4 1.46095 -0.00102 0.00782 -0.02218 -0.01435 1.44660 D5 0.28258 0.00028 0.00831 -0.00495 0.00335 0.28593 D6 -2.85203 -0.00146 0.00273 -0.01742 -0.01470 -2.86673 D7 1.32925 -0.00011 -0.02766 0.01230 -0.01535 1.31390 D8 -2.90226 0.00007 -0.02450 0.00931 -0.01517 -2.91743 D9 -0.81609 0.00118 -0.01723 0.01012 -0.00707 -0.82317 D10 -0.81943 -0.00071 -0.02732 -0.00123 -0.02856 -0.84799 D11 1.23226 -0.00052 -0.02415 -0.00422 -0.02839 1.20387 D12 -2.96476 0.00058 -0.01688 -0.00341 -0.02029 -2.98505 D13 -2.87111 -0.00166 -0.02831 -0.00583 -0.03415 -2.90526 D14 -0.81942 -0.00147 -0.02514 -0.00883 -0.03398 -0.85340 D15 1.26674 -0.00037 -0.01787 -0.00801 -0.02588 1.24086 D16 1.73939 -0.00045 -0.02939 0.01734 -0.01201 1.72738 D17 -2.38203 0.00006 -0.02880 0.02483 -0.00393 -2.38596 D18 -0.28206 -0.00022 -0.02911 0.02851 -0.00056 -0.28262 D19 -0.45261 0.00016 -0.03032 0.02633 -0.00401 -0.45662 D20 1.70916 0.00067 -0.02973 0.03382 0.00407 1.71322 D21 -2.47406 0.00039 -0.03004 0.03750 0.00744 -2.46662 D22 -2.54561 -0.00047 -0.03362 0.02263 -0.01100 -2.55661 D23 -0.38385 0.00004 -0.03303 0.03012 -0.00292 -0.38676 D24 1.71613 -0.00024 -0.03334 0.03381 0.00045 1.71658 D25 -0.95023 0.00062 -0.01522 0.01522 0.00003 -0.95020 D26 -3.05388 0.00022 -0.02054 0.01609 -0.00445 -3.05832 D27 1.19920 0.00041 -0.02200 0.02042 -0.00161 1.19759 Item Value Threshold Converged? Maximum Force 0.005048 0.000450 NO RMS Force 0.001591 0.000300 NO Maximum Displacement 0.055120 0.001800 NO RMS Displacement 0.019802 0.001200 NO Predicted change in Energy=-2.640333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018374 -0.077957 -0.118427 2 6 0 0.011123 0.053289 1.454195 3 8 0 1.180785 0.096048 1.933796 4 8 0 -1.083850 0.112327 2.045663 5 6 0 -1.064108 -1.039317 -0.682658 6 16 0 -2.769304 -0.332599 -0.620485 7 1 0 -2.700095 -0.078538 0.703713 8 1 0 -0.873861 -1.245473 -1.739838 9 1 0 -1.043997 -1.988949 -0.140024 10 1 0 -0.144219 0.918400 -0.550102 11 7 0 1.384414 -0.519727 -0.471526 12 1 0 1.456335 -1.530098 -0.627814 13 1 0 1.783731 -0.039397 -1.281774 14 1 0 1.891415 -0.283820 0.429194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578365 0.000000 3 O 2.383249 1.264893 0.000000 4 O 2.419656 1.245907 2.267454 0.000000 5 C 1.528440 2.629839 3.629660 2.961488 0.000000 6 S 2.807939 3.490556 4.723483 3.185446 1.846891 7 H 2.804914 2.816257 4.074900 2.109386 2.349803 8 H 2.173459 3.559750 4.417785 4.027125 1.093766 9 H 2.168931 2.797418 3.687491 3.032190 1.093919 10 H 1.093118 2.188551 2.932856 2.875875 2.167123 11 N 1.512500 2.433656 2.491228 3.581629 2.511934 12 H 2.131420 2.988396 3.046658 4.037026 2.568367 13 H 2.145331 3.261328 3.274413 4.395211 3.077169 14 H 1.997389 2.167895 1.706787 3.409121 3.246861 6 7 8 9 10 6 S 0.000000 7 H 1.350125 0.000000 8 H 2.383064 3.266161 0.000000 9 H 2.439472 2.665375 1.772317 0.000000 10 H 2.908784 3.016362 2.574916 3.070903 0.000000 11 N 4.160599 4.273061 2.689819 2.857567 2.100263 12 H 4.392047 4.599554 2.597579 2.588463 2.926252 13 H 4.610141 4.903916 2.954189 3.619447 2.273700 14 H 4.777709 4.604287 3.643655 3.442109 2.558937 11 12 13 14 11 N 0.000000 12 H 1.024913 0.000000 13 H 1.023071 1.660434 0.000000 14 H 1.060188 1.691085 1.731691 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.394023 0.564803 -0.330701 2 6 0 -1.077921 -0.824149 -0.023567 3 8 0 -2.340280 -0.763060 0.028106 4 8 0 -0.331972 -1.811664 0.120170 5 6 0 0.869593 0.872099 0.472400 6 16 0 2.331125 -0.082017 -0.131419 7 1 0 1.702640 -1.270978 -0.012189 8 1 0 1.148787 1.924862 0.372079 9 1 0 0.710153 0.660200 1.533690 10 1 0 -0.188193 0.623701 -1.402649 11 7 0 -1.484362 1.575165 -0.051439 12 1 0 -1.398577 2.008346 0.873461 13 1 0 -1.555385 2.319175 -0.750065 14 1 0 -2.334764 0.942085 -0.046543 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5014089 1.4669738 1.0808995 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.0981007827 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 -0.394023 0.564803 -0.330701 2 C 2 1.9255 1.100 -1.077921 -0.824149 -0.023567 3 O 3 1.7500 1.100 -2.340280 -0.763060 0.028106 4 O 4 1.7500 1.100 -0.331972 -1.811664 0.120170 5 C 5 1.9255 1.100 0.869593 0.872099 0.472400 6 S 6 2.0175 1.100 2.331125 -0.082017 -0.131419 7 H 7 1.4430 1.100 1.702640 -1.270978 -0.012189 8 H 8 1.4430 1.100 1.148787 1.924862 0.372079 9 H 9 1.4430 1.100 0.710153 0.660200 1.533690 10 H 10 1.4430 1.100 -0.188193 0.623701 -1.402649 11 N 11 1.8300 1.100 -1.484362 1.575165 -0.051439 12 H 12 1.4430 1.100 -1.398577 2.008346 0.873461 13 H 13 1.4430 1.100 -1.555385 2.319175 -0.750065 14 H 14 1.4430 1.100 -2.334764 0.942085 -0.046543 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 3.03D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001684 -0.000359 -0.003167 Ang= 0.41 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. 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= 4899852. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 16. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 875 56. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-09 for 578 551. Iteration 2 A*A^-1 deviation from unit magnitude is 8.22D-15 for 88. Iteration 2 A*A^-1 deviation from orthogonality is 7.66D-15 for 875 56. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 286. Iteration 2 A^-1*A deviation from orthogonality is 5.97D-16 for 1231 348. Error on total polarization charges = 0.00802 SCF Done: E(RB3LYP) = -721.931298582 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0059 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 0.000643972 -0.000010265 0.000755338 2 6 -0.000093925 -0.000893935 -0.000774659 3 8 -0.000826296 0.000262024 0.001524055 4 8 -0.000103733 0.000622996 0.000277314 5 6 -0.002099271 0.001278041 0.000117408 6 16 0.002108318 -0.002291162 -0.002028547 7 1 0.000574049 0.001097407 0.002165630 8 1 -0.000035403 0.000456431 0.000048442 9 1 -0.000288958 -0.000160474 -0.000097747 10 1 -0.000343833 -0.000300979 -0.000214201 11 7 -0.000054429 -0.001260329 -0.002603804 12 1 -0.000082489 0.000849257 -0.000442725 13 1 -0.000129232 -0.000597370 0.000677987 14 1 0.000731228 0.000948358 0.000595509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603804 RMS 0.001029716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002923021 RMS 0.000879124 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 Update second derivatives using D2CorX and points 11 12 13 DE= -2.29D-04 DEPred=-2.64D-04 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 2.0230D+00 2.7576D-01 Trust test= 8.66D-01 RLast= 9.19D-02 DXMaxT set to 1.20D+00 ITU= 1 0 0 1 1 1 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00498 0.00906 0.02316 0.04149 Eigenvalues --- 0.04442 0.05047 0.05412 0.05605 0.06445 Eigenvalues --- 0.06977 0.07332 0.12484 0.13911 0.14713 Eigenvalues --- 0.16012 0.16161 0.16995 0.18719 0.20663 Eigenvalues --- 0.22472 0.26194 0.27597 0.28929 0.30639 Eigenvalues --- 0.31605 0.31879 0.31935 0.32149 0.33019 Eigenvalues --- 0.36263 0.40095 0.50955 0.66504 0.73376 Eigenvalues --- 1.03434 RFO step: Lambda=-1.65567272D-04 EMin= 1.91294989D-03 Quartic linear search produced a step of -0.12502. Iteration 1 RMS(Cart)= 0.01821804 RMS(Int)= 0.00027143 Iteration 2 RMS(Cart)= 0.00027820 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98268 0.00101 0.00133 -0.00193 -0.00060 2.98208 R2 2.88833 -0.00051 0.00027 0.00022 0.00048 2.88882 R3 2.06569 -0.00015 -0.00001 -0.00065 -0.00066 2.06504 R4 2.85821 0.00087 0.00097 -0.00211 -0.00114 2.85707 R5 2.39030 -0.00018 0.00007 0.00033 0.00040 2.39070 R6 2.35442 0.00025 -0.00014 0.00062 0.00048 2.35490 R7 3.49012 -0.00292 0.00052 -0.00194 -0.00142 3.48869 R8 2.06692 -0.00013 -0.00029 0.00069 0.00040 2.06732 R9 2.06721 0.00007 -0.00012 0.00077 0.00065 2.06785 R10 2.55137 0.00236 -0.00105 0.00190 0.00085 2.55222 R11 1.93681 -0.00077 -0.00064 -0.00027 -0.00091 1.93590 R12 1.93332 -0.00087 -0.00023 -0.00191 -0.00214 1.93118 R13 2.00346 0.00107 0.00169 -0.00242 -0.00073 2.00273 A1 2.01850 -0.00166 -0.00033 -0.00239 -0.00269 2.01581 A2 1.89634 -0.00002 -0.00061 0.00364 0.00302 1.89936 A3 1.81271 0.00245 0.00168 0.00611 0.00778 1.82049 A4 1.92704 0.00041 -0.00072 -0.00366 -0.00438 1.92266 A5 1.94407 -0.00053 0.00049 -0.00478 -0.00429 1.93978 A6 1.85543 -0.00049 -0.00044 0.00206 0.00159 1.85702 A7 1.98000 0.00259 0.00065 0.00513 0.00577 1.98577 A8 2.04937 -0.00102 0.00052 -0.00341 -0.00289 2.04648 A9 2.25375 -0.00158 -0.00117 -0.00185 -0.00302 2.25073 A10 1.95906 -0.00047 0.00079 -0.00084 -0.00005 1.95901 A11 1.93516 0.00019 -0.00083 0.00091 0.00008 1.93524 A12 1.92871 0.00016 -0.00070 0.00256 0.00187 1.93058 A13 1.83926 0.00019 0.00002 -0.00255 -0.00253 1.83673 A14 1.90970 -0.00010 0.00076 -0.00110 -0.00033 1.90937 A15 1.88876 0.00004 -0.00002 0.00081 0.00080 1.88956 A16 1.62852 -0.00044 -0.00051 -0.00092 -0.00143 1.62710 A17 1.96993 0.00008 -0.00008 0.00210 0.00202 1.97195 A18 1.99299 0.00020 -0.00029 0.00019 -0.00010 1.99289 A19 1.75198 0.00012 -0.00005 -0.00007 -0.00012 1.75186 A20 1.89092 -0.00033 -0.00052 -0.00062 -0.00114 1.88978 A21 1.89162 0.00034 0.00129 0.00142 0.00270 1.89433 A22 1.96246 -0.00036 -0.00021 -0.00297 -0.00318 1.95928 D1 2.42142 0.00035 0.00123 -0.03487 -0.03364 2.38778 D2 -0.73123 -0.00012 0.00348 -0.04591 -0.04243 -0.77366 D3 -1.68392 -0.00035 -0.00046 -0.03855 -0.03902 -1.72295 D4 1.44660 -0.00083 0.00179 -0.04959 -0.04781 1.39880 D5 0.28593 0.00023 -0.00042 -0.03186 -0.03227 0.25367 D6 -2.86673 -0.00025 0.00184 -0.04290 -0.04105 -2.90778 D7 1.31390 -0.00111 0.00192 -0.00134 0.00058 1.31448 D8 -2.91743 -0.00104 0.00190 -0.00448 -0.00258 -2.92001 D9 -0.82317 -0.00076 0.00088 -0.00119 -0.00030 -0.82347 D10 -0.84799 -0.00014 0.00357 -0.00139 0.00218 -0.84580 D11 1.20387 -0.00007 0.00355 -0.00453 -0.00098 1.20289 D12 -2.98505 0.00021 0.00254 -0.00124 0.00130 -2.98375 D13 -2.90526 0.00055 0.00427 0.00140 0.00566 -2.89960 D14 -0.85340 0.00061 0.00425 -0.00175 0.00250 -0.85090 D15 1.24086 0.00089 0.00323 0.00155 0.00478 1.24564 D16 1.72738 -0.00036 0.00150 0.01628 0.01777 1.74515 D17 -2.38596 -0.00058 0.00049 0.01734 0.01782 -2.36815 D18 -0.28262 -0.00085 0.00007 0.01384 0.01389 -0.26873 D19 -0.45662 0.00037 0.00050 0.01796 0.01847 -0.43815 D20 1.71322 0.00015 -0.00051 0.01902 0.01852 1.73174 D21 -2.46662 -0.00012 -0.00093 0.01552 0.01459 -2.45203 D22 -2.55661 0.00048 0.00138 0.02384 0.02522 -2.53139 D23 -0.38676 0.00026 0.00036 0.02489 0.02526 -0.36150 D24 1.71658 -0.00001 -0.00006 0.02139 0.02134 1.73792 D25 -0.95020 0.00077 0.00000 0.02915 0.02915 -0.92105 D26 -3.05832 0.00068 0.00056 0.03014 0.03070 -3.02763 D27 1.19759 0.00057 0.00020 0.03107 0.03127 1.22886 Item Value Threshold Converged? Maximum Force 0.002923 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.073032 0.001800 NO RMS Displacement 0.018206 0.001200 NO Predicted change in Energy=-8.892086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018843 -0.079469 -0.115156 2 6 0 0.007059 0.051447 1.457239 3 8 0 1.172612 0.062110 1.949033 4 8 0 -1.090069 0.150974 2.039754 5 6 0 -1.059780 -1.047322 -0.677850 6 16 0 -2.767802 -0.349310 -0.617318 7 1 0 -2.683992 -0.057352 0.698658 8 1 0 -0.870198 -1.252110 -1.735636 9 1 0 -1.035861 -1.997145 -0.135012 10 1 0 -0.154677 0.914022 -0.549520 11 7 0 1.382897 -0.515477 -0.476884 12 1 0 1.455909 -1.522088 -0.652575 13 1 0 1.781838 -0.020713 -1.277141 14 1 0 1.890903 -0.293379 0.426321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578048 0.000000 3 O 2.387569 1.265105 0.000000 4 O 2.417491 1.246162 2.266243 0.000000 5 C 1.528697 2.627555 3.621454 2.970220 0.000000 6 S 2.807446 3.487728 4.720412 3.181997 1.846138 7 H 2.786719 2.798042 4.055997 2.093449 2.347953 8 H 2.173902 3.558553 4.413280 4.033679 1.093979 9 H 2.170760 2.796368 3.668941 3.057280 1.094261 10 H 1.092771 2.190269 2.954695 2.856842 2.163921 11 N 1.511895 2.440321 2.502578 3.590708 2.507971 12 H 2.131869 3.004413 3.059135 4.065683 2.560221 13 H 2.143855 3.260657 3.284238 4.390799 3.080238 14 H 1.996518 2.174986 1.720746 3.418598 3.239468 6 7 8 9 10 6 S 0.000000 7 H 1.350577 0.000000 8 H 2.380459 3.262375 0.000000 9 H 2.438769 2.678458 1.773279 0.000000 10 H 2.903278 2.983111 2.571181 3.069722 0.000000 11 N 4.156397 4.258094 2.683938 2.857028 2.100685 12 H 4.383650 4.594570 2.580055 2.588913 2.922199 13 H 4.608965 4.883520 2.959704 3.626316 2.270078 14 H 4.774499 4.589068 3.635506 3.432763 2.567973 11 12 13 14 11 N 0.000000 12 H 1.024434 0.000000 13 H 1.021938 1.658445 0.000000 14 H 1.059800 1.692029 1.728591 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.394760 0.562735 -0.335003 2 6 0 -1.077448 -0.824889 -0.020877 3 8 0 -2.338178 -0.765100 0.065583 4 8 0 -0.330968 -1.817033 0.085593 5 6 0 0.865414 0.873912 0.472491 6 16 0 2.328980 -0.082801 -0.119876 7 1 0 1.685401 -1.267077 -0.034134 8 1 0 1.147066 1.925619 0.365834 9 1 0 0.702701 0.668516 1.534915 10 1 0 -0.179024 0.615388 -1.404972 11 7 0 -1.479223 1.581678 -0.067569 12 1 0 -1.385501 2.035127 0.846249 13 1 0 -1.554416 2.309969 -0.780517 14 1 0 -2.331427 0.952047 -0.045447 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4852466 1.4712683 1.0812984 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.0951453207 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 -0.394760 0.562735 -0.335003 2 C 2 1.9255 1.100 -1.077448 -0.824889 -0.020877 3 O 3 1.7500 1.100 -2.338178 -0.765100 0.065583 4 O 4 1.7500 1.100 -0.330968 -1.817033 0.085593 5 C 5 1.9255 1.100 0.865414 0.873912 0.472491 6 S 6 2.0175 1.100 2.328980 -0.082801 -0.119876 7 H 7 1.4430 1.100 1.685401 -1.267077 -0.034134 8 H 8 1.4430 1.100 1.147066 1.925619 0.365834 9 H 9 1.4430 1.100 0.702701 0.668516 1.534915 10 H 10 1.4430 1.100 -0.179024 0.615388 -1.404972 11 N 11 1.8300 1.100 -1.479223 1.581678 -0.067569 12 H 12 1.4430 1.100 -1.385501 2.035127 0.846249 13 H 13 1.4430 1.100 -1.554416 2.309969 -0.780517 14 H 14 1.4430 1.100 -2.331427 0.952047 -0.045447 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 3.00D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000684 0.000115 0.000227 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. 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= 4892187. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 536. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 987 697. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-12 for 1002 875. Error on total polarization charges = 0.00804 SCF Done: E(RB3LYP) = -721.931417007 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0059 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 -0.000106783 -0.000497814 0.000119950 2 6 0.001048562 0.000424651 -0.000092066 3 8 -0.001121192 -0.000121235 -0.000406310 4 8 -0.000576020 -0.000045891 0.000053470 5 6 -0.002565569 0.000863369 -0.000083520 6 16 0.001722533 -0.001984189 -0.001944217 7 1 0.000470534 0.001026874 0.002282588 8 1 0.000214920 0.000339245 0.000268095 9 1 -0.000074817 0.000025273 -0.000217204 10 1 -0.000157095 0.000036107 0.000054280 11 7 0.000187068 -0.000626411 -0.000314154 12 1 0.000007393 0.000464087 -0.000202569 13 1 0.000106286 -0.000043004 -0.000116309 14 1 0.000844179 0.000138939 0.000597966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565569 RMS 0.000845921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002474606 RMS 0.000579167 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 11 12 13 14 DE= -1.18D-04 DEPred=-8.89D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.0230D+00 3.7924D-01 Trust test= 1.33D+00 RLast= 1.26D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 0 1 1 1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00121 0.00577 0.00893 0.01974 0.04135 Eigenvalues --- 0.04582 0.05096 0.05381 0.05737 0.06330 Eigenvalues --- 0.06993 0.08190 0.12410 0.13113 0.14577 Eigenvalues --- 0.16013 0.16159 0.17027 0.18813 0.20654 Eigenvalues --- 0.22513 0.26278 0.27822 0.29394 0.31199 Eigenvalues --- 0.31670 0.31892 0.31989 0.32772 0.33209 Eigenvalues --- 0.36321 0.39629 0.51465 0.62906 0.67344 Eigenvalues --- 1.05174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.95584668D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56990 -0.56990 Iteration 1 RMS(Cart)= 0.04135516 RMS(Int)= 0.00128950 Iteration 2 RMS(Cart)= 0.00127529 RMS(Int)= 0.00001409 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00001407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98208 -0.00043 -0.00034 -0.00455 -0.00489 2.97719 R2 2.88882 -0.00013 0.00028 0.00206 0.00234 2.89116 R3 2.06504 0.00003 -0.00037 -0.00027 -0.00065 2.06439 R4 2.85707 0.00109 -0.00065 0.00165 0.00100 2.85807 R5 2.39070 -0.00119 0.00023 -0.00035 -0.00012 2.39058 R6 2.35490 0.00053 0.00027 0.00132 0.00160 2.35650 R7 3.48869 -0.00238 -0.00081 -0.00053 -0.00134 3.48736 R8 2.06732 -0.00028 0.00023 -0.00045 -0.00022 2.06710 R9 2.06785 -0.00014 0.00037 -0.00010 0.00027 2.06813 R10 2.55222 0.00247 0.00049 0.00540 0.00589 2.55811 R11 1.93590 -0.00042 -0.00052 -0.00036 -0.00088 1.93502 R12 1.93118 0.00011 -0.00122 0.00092 -0.00030 1.93088 R13 2.00273 0.00094 -0.00042 0.00236 0.00194 2.00467 A1 2.01581 -0.00081 -0.00153 -0.00355 -0.00507 2.01074 A2 1.89936 0.00000 0.00172 0.00132 0.00297 1.90233 A3 1.82049 0.00054 0.00443 0.00155 0.00596 1.82645 A4 1.92266 0.00008 -0.00250 -0.00314 -0.00563 1.91704 A5 1.93978 0.00043 -0.00244 -0.00137 -0.00380 1.93599 A6 1.85702 -0.00019 0.00090 0.00630 0.00716 1.86418 A7 1.98577 0.00027 0.00329 0.00059 0.00387 1.98964 A8 2.04648 -0.00040 -0.00165 -0.00105 -0.00271 2.04377 A9 2.25073 0.00013 -0.00172 0.00045 -0.00128 2.24944 A10 1.95901 -0.00044 -0.00003 -0.00017 -0.00020 1.95881 A11 1.93524 -0.00004 0.00004 -0.00264 -0.00260 1.93264 A12 1.93058 0.00007 0.00106 0.00123 0.00229 1.93287 A13 1.83673 0.00045 -0.00144 0.00119 -0.00025 1.83648 A14 1.90937 -0.00004 -0.00019 0.00103 0.00084 1.91021 A15 1.88956 0.00003 0.00045 -0.00066 -0.00021 1.88935 A16 1.62710 -0.00028 -0.00081 -0.00436 -0.00518 1.62192 A17 1.97195 0.00002 0.00115 0.00136 0.00251 1.97445 A18 1.99289 -0.00002 -0.00006 -0.00170 -0.00176 1.99113 A19 1.75186 0.00065 -0.00007 0.00664 0.00656 1.75842 A20 1.88978 -0.00017 -0.00065 -0.00246 -0.00311 1.88667 A21 1.89433 -0.00016 0.00154 -0.00009 0.00142 1.89575 A22 1.95928 -0.00029 -0.00181 -0.00323 -0.00504 1.95424 D1 2.38778 0.00022 -0.01917 -0.04005 -0.05922 2.32856 D2 -0.77366 0.00037 -0.02418 -0.04040 -0.06458 -0.83824 D3 -1.72295 -0.00027 -0.02224 -0.04579 -0.06804 -1.79099 D4 1.39880 -0.00012 -0.02725 -0.04614 -0.07340 1.32540 D5 0.25367 -0.00023 -0.01839 -0.03731 -0.05568 0.19798 D6 -2.90778 -0.00008 -0.02339 -0.03766 -0.06104 -2.96881 D7 1.31448 -0.00066 0.00033 -0.02425 -0.02391 1.29056 D8 -2.92001 -0.00040 -0.00147 -0.02459 -0.02606 -2.94608 D9 -0.82347 -0.00035 -0.00017 -0.02635 -0.02652 -0.84999 D10 -0.84580 -0.00012 0.00125 -0.02075 -0.01950 -0.86531 D11 1.20289 0.00014 -0.00056 -0.02110 -0.02166 1.18124 D12 -2.98375 0.00020 0.00074 -0.02285 -0.02212 -3.00587 D13 -2.89960 -0.00019 0.00323 -0.02572 -0.02249 -2.92209 D14 -0.85090 0.00007 0.00142 -0.02607 -0.02465 -0.87555 D15 1.24564 0.00012 0.00272 -0.02783 -0.02511 1.22054 D16 1.74515 -0.00002 0.01013 0.06337 0.07349 1.81864 D17 -2.36815 -0.00025 0.01015 0.05974 0.06988 -2.29827 D18 -0.26873 -0.00020 0.00792 0.05924 0.06713 -0.20159 D19 -0.43815 0.00037 0.01053 0.06749 0.07802 -0.36013 D20 1.73174 0.00013 0.01055 0.06386 0.07441 1.80615 D21 -2.45203 0.00018 0.00832 0.06336 0.07167 -2.38036 D22 -2.53139 0.00014 0.01437 0.06818 0.08258 -2.44881 D23 -0.36150 -0.00009 0.01440 0.06455 0.07897 -0.28253 D24 1.73792 -0.00004 0.01216 0.06405 0.07622 1.81414 D25 -0.92105 0.00058 0.01661 0.05198 0.06859 -0.85246 D26 -3.02763 0.00059 0.01750 0.05453 0.07202 -2.95560 D27 1.22886 0.00034 0.01782 0.05418 0.07199 1.30085 Item Value Threshold Converged? Maximum Force 0.002475 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.146441 0.001800 NO RMS Displacement 0.041235 0.001200 NO Predicted change in Energy=-1.005670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022049 -0.079459 -0.118513 2 6 0 -0.006173 0.062661 1.450444 3 8 0 1.151157 0.018695 1.959350 4 8 0 -1.104631 0.228467 2.016946 5 6 0 -1.055125 -1.062126 -0.673324 6 16 0 -2.772700 -0.392867 -0.585917 7 1 0 -2.637676 -0.024823 0.709767 8 1 0 -0.875483 -1.254402 -1.735066 9 1 0 -1.008277 -2.016340 -0.139464 10 1 0 -0.172322 0.906899 -0.563390 11 7 0 1.382045 -0.511912 -0.477589 12 1 0 1.448501 -1.505812 -0.714783 13 1 0 1.801781 0.024870 -1.238979 14 1 0 1.880947 -0.349662 0.444432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575460 0.000000 3 O 2.388213 1.265042 0.000000 4 O 2.413916 1.247008 2.266253 0.000000 5 C 1.529934 2.622182 3.600948 2.984232 0.000000 6 S 2.807628 3.465248 4.695149 3.153317 1.845430 7 H 2.744183 2.735154 3.989813 2.030542 2.343802 8 H 2.173036 3.554972 4.401904 4.040917 1.093863 9 H 2.173612 2.802546 3.634493 3.114249 1.094406 10 H 1.092428 2.189947 2.984077 2.826235 2.160668 11 N 1.512426 2.444299 2.504701 3.599227 2.506162 12 H 2.133667 3.043746 3.092494 4.121717 2.542975 13 H 2.143055 3.240852 3.263841 4.369180 3.108608 14 H 2.002826 2.177910 1.721411 3.423553 3.221414 6 7 8 9 10 6 S 0.000000 7 H 1.353693 0.000000 8 H 2.379542 3.254904 0.000000 9 H 2.438888 2.709663 1.773169 0.000000 10 H 2.907209 2.926945 2.557046 3.069830 0.000000 11 N 4.157862 4.219625 2.688675 2.844516 2.106287 12 H 4.367356 4.573786 2.550507 2.574371 2.910526 13 H 4.639707 4.848594 3.008386 3.643061 2.265277 14 H 4.766542 4.538048 3.628591 3.386202 2.609706 11 12 13 14 11 N 0.000000 12 H 1.023970 0.000000 13 H 1.021777 1.656073 0.000000 14 H 1.060826 1.693361 1.726388 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.401978 0.561393 -0.348787 2 6 0 -1.060691 -0.831443 -0.019878 3 8 0 -2.315456 -0.783700 0.133799 4 8 0 -0.303401 -1.821062 0.026951 5 6 0 0.853192 0.895690 0.459600 6 16 0 2.320461 -0.076401 -0.095174 7 1 0 1.642211 -1.247582 -0.066936 8 1 0 1.134449 1.943823 0.322305 9 1 0 0.684192 0.723146 1.527023 10 1 0 -0.177544 0.605195 -1.417014 11 7 0 -1.496382 1.572690 -0.089963 12 1 0 -1.369422 2.087368 0.786109 13 1 0 -1.622170 2.252654 -0.842196 14 1 0 -2.336700 0.933239 0.011622 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4666615 1.4850769 1.0866619 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.5228498989 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 -0.401978 0.561393 -0.348787 2 C 2 1.9255 1.100 -1.060691 -0.831443 -0.019878 3 O 3 1.7500 1.100 -2.315456 -0.783700 0.133799 4 O 4 1.7500 1.100 -0.303401 -1.821062 0.026951 5 C 5 1.9255 1.100 0.853192 0.895690 0.459600 6 S 6 2.0175 1.100 2.320461 -0.076401 -0.095174 7 H 7 1.4430 1.100 1.642211 -1.247582 -0.066936 8 H 8 1.4430 1.100 1.134449 1.943823 0.322305 9 H 9 1.4430 1.100 0.684192 0.723146 1.527023 10 H 10 1.4430 1.100 -0.177544 0.605195 -1.417014 11 N 11 1.8300 1.100 -1.496382 1.572690 -0.089963 12 H 12 1.4430 1.100 -1.369422 2.087368 0.786109 13 H 13 1.4430 1.100 -1.622170 2.252654 -0.842196 14 H 14 1.4430 1.100 -2.336700 0.933239 0.011622 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.95D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002788 -0.000381 -0.004026 Ang= 0.56 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. 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= 4938267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1047 368. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 177. Iteration 1 A^-1*A deviation from orthogonality is 4.49D-10 for 784 777. Iteration 2 A*A^-1 deviation from unit magnitude is 7.77D-15 for 105. Iteration 2 A*A^-1 deviation from orthogonality is 7.37D-15 for 907 86. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 8. Iteration 2 A^-1*A deviation from orthogonality is 1.17D-15 for 920 105. Error on total polarization charges = 0.00812 SCF Done: E(RB3LYP) = -721.931524320 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0059 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 -0.000773780 -0.000853632 -0.000669464 2 6 0.002565703 0.001271695 0.000428284 3 8 -0.001826832 -0.000482933 -0.000515213 4 8 -0.000432194 -0.000313379 0.000540380 5 6 -0.002411782 0.000462081 -0.000540084 6 16 0.001276437 -0.001309306 -0.001693479 7 1 0.000254681 0.000693297 0.001875933 8 1 0.000413031 0.000104777 0.000260566 9 1 0.000127543 0.000172699 -0.000023806 10 1 0.000289280 0.000208383 0.000153501 11 7 0.000526440 -0.001063731 0.000254105 12 1 -0.000103646 0.000024977 -0.000289255 13 1 0.000148350 0.000237544 -0.000001335 14 1 -0.000053231 0.000847531 0.000219866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565703 RMS 0.000900172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002014382 RMS 0.000489542 Search for a local minimum. Step number 15 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 12 13 14 15 DE= -1.07D-04 DEPred=-1.01D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 2.0230D+00 9.2682D-01 Trust test= 1.07D+00 RLast= 3.09D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 0 1 1 1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00116 0.00573 0.00801 0.01945 0.04158 Eigenvalues --- 0.04604 0.05147 0.05364 0.05735 0.06364 Eigenvalues --- 0.06993 0.09109 0.12891 0.13249 0.14539 Eigenvalues --- 0.16017 0.16168 0.16998 0.18644 0.20862 Eigenvalues --- 0.22569 0.25787 0.27811 0.28569 0.31190 Eigenvalues --- 0.31704 0.31902 0.31991 0.32762 0.33655 Eigenvalues --- 0.36480 0.39609 0.51429 0.60524 0.67272 Eigenvalues --- 1.06687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.26683805D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02586 0.13668 -0.16255 Iteration 1 RMS(Cart)= 0.01066299 RMS(Int)= 0.00009751 Iteration 2 RMS(Cart)= 0.00009700 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97719 0.00050 -0.00022 0.00057 0.00035 2.97754 R2 2.89116 0.00020 0.00014 0.00125 0.00139 2.89255 R3 2.06439 0.00009 -0.00012 0.00019 0.00007 2.06446 R4 2.85807 0.00042 -0.00016 0.00057 0.00041 2.85848 R5 2.39058 -0.00186 0.00006 -0.00161 -0.00155 2.38904 R6 2.35650 0.00058 0.00012 0.00107 0.00119 2.35769 R7 3.48736 -0.00164 -0.00027 -0.00241 -0.00267 3.48468 R8 2.06710 -0.00020 0.00006 -0.00036 -0.00030 2.06680 R9 2.06813 -0.00016 0.00011 -0.00036 -0.00025 2.06788 R10 2.55811 0.00201 0.00029 0.00456 0.00485 2.56296 R11 1.93502 0.00003 -0.00017 0.00002 -0.00015 1.93487 R12 1.93088 0.00019 -0.00036 0.00053 0.00017 1.93105 R13 2.00467 0.00029 -0.00007 -0.00134 -0.00141 2.00326 A1 2.01074 0.00015 -0.00057 0.00073 0.00017 2.01091 A2 1.90233 0.00002 0.00057 0.00029 0.00084 1.90317 A3 1.82645 -0.00058 0.00142 -0.00271 -0.00130 1.82515 A4 1.91704 -0.00004 -0.00086 0.00122 0.00036 1.91740 A5 1.93599 0.00054 -0.00079 0.00066 -0.00013 1.93586 A6 1.86418 -0.00013 0.00044 -0.00044 -0.00001 1.86417 A7 1.98964 0.00010 0.00104 0.00157 0.00260 1.99225 A8 2.04377 0.00028 -0.00054 0.00021 -0.00034 2.04343 A9 2.24944 -0.00037 -0.00052 -0.00165 -0.00218 2.24726 A10 1.95881 -0.00001 -0.00001 0.00059 0.00057 1.95938 A11 1.93264 -0.00030 -0.00005 -0.00213 -0.00219 1.93045 A12 1.93287 -0.00018 0.00036 -0.00178 -0.00142 1.93145 A13 1.83648 0.00039 -0.00042 0.00396 0.00354 1.84002 A14 1.91021 0.00002 -0.00003 0.00009 0.00006 1.91027 A15 1.88935 0.00011 0.00012 -0.00048 -0.00036 1.88899 A16 1.62192 -0.00001 -0.00037 -0.00017 -0.00053 1.62139 A17 1.97445 0.00011 0.00039 0.00165 0.00204 1.97649 A18 1.99113 -0.00004 -0.00006 -0.00130 -0.00137 1.98977 A19 1.75842 -0.00057 0.00015 -0.00108 -0.00094 1.75748 A20 1.88667 0.00002 -0.00027 0.00102 0.00075 1.88742 A21 1.89575 0.00054 0.00048 0.00295 0.00342 1.89917 A22 1.95424 -0.00004 -0.00065 -0.00326 -0.00391 1.95033 D1 2.32856 -0.00033 -0.00700 -0.01611 -0.02311 2.30545 D2 -0.83824 0.00039 -0.00857 -0.01099 -0.01955 -0.85779 D3 -1.79099 -0.00025 -0.00810 -0.01373 -0.02184 -1.81282 D4 1.32540 0.00046 -0.00967 -0.00860 -0.01828 1.30712 D5 0.19798 -0.00069 -0.00669 -0.01544 -0.02212 0.17586 D6 -2.96881 0.00003 -0.00825 -0.01031 -0.01856 -2.98737 D7 1.29056 -0.00006 -0.00052 -0.00911 -0.00963 1.28093 D8 -2.94608 0.00023 -0.00109 -0.00516 -0.00626 -2.95233 D9 -0.84999 0.00005 -0.00074 -0.00834 -0.00907 -0.85907 D10 -0.86531 -0.00016 -0.00015 -0.01102 -0.01116 -0.87647 D11 1.18124 0.00013 -0.00072 -0.00707 -0.00779 1.17344 D12 -3.00587 -0.00006 -0.00036 -0.01025 -0.01061 -3.01647 D13 -2.92209 -0.00030 0.00034 -0.01164 -0.01130 -2.93339 D14 -0.87555 -0.00001 -0.00023 -0.00769 -0.00793 -0.88347 D15 1.22054 -0.00019 0.00013 -0.01087 -0.01074 1.20980 D16 1.81864 0.00018 0.00479 0.00460 0.00939 1.82803 D17 -2.29827 0.00025 0.00470 0.00630 0.01099 -2.28727 D18 -0.20159 -0.00017 0.00399 0.00110 0.00509 -0.19651 D19 -0.36013 0.00005 0.00502 0.00508 0.01010 -0.35003 D20 1.80615 0.00013 0.00493 0.00677 0.01170 1.81785 D21 -2.38036 -0.00030 0.00423 0.00157 0.00579 -2.37456 D22 -2.44881 -0.00013 0.00624 0.00350 0.00974 -2.43907 D23 -0.28253 -0.00005 0.00615 0.00519 0.01134 -0.27119 D24 1.81414 -0.00047 0.00544 -0.00001 0.00543 1.81958 D25 -0.85246 0.00016 0.00651 0.01308 0.01959 -0.83287 D26 -2.95560 0.00028 0.00685 0.01283 0.01968 -2.93593 D27 1.30085 -0.00006 0.00694 0.01126 0.01820 1.31906 Item Value Threshold Converged? Maximum Force 0.002014 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.045341 0.001800 NO RMS Displacement 0.010652 0.001200 NO Predicted change in Energy=-2.644354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023757 -0.079258 -0.120974 2 6 0 -0.008824 0.065668 1.447921 3 8 0 1.143928 -0.001781 1.962579 4 8 0 -1.106123 0.252460 2.011522 5 6 0 -1.055583 -1.064801 -0.675045 6 16 0 -2.774957 -0.405866 -0.575308 7 1 0 -2.625354 -0.019023 0.715978 8 1 0 -0.877033 -1.252166 -1.737682 9 1 0 -1.000287 -2.020481 -0.144897 10 1 0 -0.173898 0.905945 -0.568539 11 7 0 1.381423 -0.511745 -0.476649 12 1 0 1.449356 -1.503876 -0.720398 13 1 0 1.804883 0.031122 -1.231757 14 1 0 1.876222 -0.352009 0.447163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575645 0.000000 3 O 2.389704 1.264223 0.000000 4 O 2.414351 1.247638 2.264898 0.000000 5 C 1.530671 2.623099 3.595124 2.992553 0.000000 6 S 2.807524 3.459377 4.686343 3.148029 1.844015 7 H 2.733573 2.718298 3.970113 2.014994 2.343668 8 H 2.171990 3.555073 4.397691 4.046346 1.093702 9 H 2.173138 2.805724 3.621362 3.134901 1.094275 10 H 1.092466 2.190760 2.994527 2.820071 2.161609 11 N 1.512640 2.443392 2.503258 3.600401 2.506836 12 H 2.135160 3.048174 3.089975 4.132623 2.543533 13 H 2.142417 3.235955 3.262166 4.363692 3.113397 14 H 2.001772 2.174712 1.719128 3.421547 3.219145 6 7 8 9 10 6 S 0.000000 7 H 1.356262 0.000000 8 H 2.381062 3.255414 0.000000 9 H 2.437558 2.718048 1.772700 0.000000 10 H 2.913143 2.918079 2.553182 3.070238 0.000000 11 N 4.158898 4.209441 2.690548 2.838817 2.106492 12 H 4.367092 4.568504 2.551531 2.568819 2.909510 13 H 4.647238 4.839751 3.015868 3.641335 2.262907 14 H 4.762542 4.521872 3.628256 3.377667 2.610955 11 12 13 14 11 N 0.000000 12 H 1.023890 0.000000 13 H 1.021867 1.656534 0.000000 14 H 1.060080 1.694759 1.723557 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.402789 0.562036 -0.354116 2 6 0 -1.056693 -0.832407 -0.021552 3 8 0 -2.307230 -0.787441 0.158431 4 8 0 -0.298624 -1.822930 0.006685 5 6 0 0.851763 0.903263 0.453731 6 16 0 2.318247 -0.075533 -0.086429 7 1 0 1.629785 -1.243980 -0.072392 8 1 0 1.130957 1.950521 0.307148 9 1 0 0.679002 0.741330 1.522080 10 1 0 -0.179287 0.605175 -1.422604 11 7 0 -1.501697 1.568963 -0.096085 12 1 0 -1.373425 2.092984 0.774145 13 1 0 -1.637042 2.240142 -0.854645 14 1 0 -2.336914 0.925219 0.012423 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4603624 1.4887154 1.0882016 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.6323766140 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 -0.402789 0.562036 -0.354116 2 C 2 1.9255 1.100 -1.056693 -0.832407 -0.021552 3 O 3 1.7500 1.100 -2.307230 -0.787441 0.158431 4 O 4 1.7500 1.100 -0.298624 -1.822930 0.006685 5 C 5 1.9255 1.100 0.851763 0.903263 0.453731 6 S 6 2.0175 1.100 2.318247 -0.075533 -0.086429 7 H 7 1.4430 1.100 1.629785 -1.243980 -0.072392 8 H 8 1.4430 1.100 1.130957 1.950521 0.307148 9 H 9 1.4430 1.100 0.679002 0.741330 1.522080 10 H 10 1.4430 1.100 -0.179287 0.605175 -1.422604 11 N 11 1.8300 1.100 -1.501697 1.568963 -0.096085 12 H 12 1.4430 1.100 -1.373425 2.092984 0.774145 13 H 13 1.4430 1.100 -1.637042 2.240142 -0.854645 14 H 14 1.4430 1.100 -2.336914 0.925219 0.012423 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.95D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000717 -0.000100 -0.000990 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. 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= 4953675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 4.89D-15 for 1064 12. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-10 for 979 876. Iteration 2 A*A^-1 deviation from unit magnitude is 7.11D-15 for 33. Iteration 2 A*A^-1 deviation from orthogonality is 6.20D-15 for 891 78. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 281. Iteration 2 A^-1*A deviation from orthogonality is 6.77D-16 for 922 105. Error on total polarization charges = 0.00814 SCF Done: E(RB3LYP) = -721.931554002 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0059 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 -0.000611396 -0.000699190 -0.000576794 2 6 0.001317428 0.000870888 0.000791677 3 8 -0.001053587 -0.000077475 -0.000629883 4 8 -0.000315278 -0.000294844 0.000230336 5 6 -0.001586578 0.000437974 -0.000158007 6 16 0.000886093 -0.000754913 -0.001066808 7 1 0.000240448 0.000384100 0.001048352 8 1 0.000217863 0.000089797 0.000131400 9 1 0.000152871 0.000039598 0.000039786 10 1 0.000180310 0.000140610 0.000179944 11 7 0.000376326 -0.000287950 -0.000526840 12 1 -0.000039905 -0.000006258 -0.000123314 13 1 0.000007240 0.000040506 -0.000156653 14 1 0.000228163 0.000117156 0.000816804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586578 RMS 0.000578627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210225 RMS 0.000322724 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -2.97D-05 DEPred=-2.64D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 2.0230D+00 2.1942D-01 Trust test= 1.12D+00 RLast= 7.31D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 0 1 1 1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00115 0.00540 0.01065 0.01861 0.04183 Eigenvalues --- 0.04621 0.05195 0.05364 0.05604 0.06384 Eigenvalues --- 0.07373 0.08453 0.12583 0.13190 0.14486 Eigenvalues --- 0.16017 0.16191 0.16874 0.18949 0.20869 Eigenvalues --- 0.22625 0.25996 0.27804 0.27948 0.31601 Eigenvalues --- 0.31676 0.31918 0.31985 0.32807 0.33209 Eigenvalues --- 0.36640 0.39437 0.49671 0.52082 0.67291 Eigenvalues --- 1.03654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.04278681D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34384 -0.20993 -0.36679 0.23288 Iteration 1 RMS(Cart)= 0.00650483 RMS(Int)= 0.00002871 Iteration 2 RMS(Cart)= 0.00002935 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97754 0.00044 -0.00039 0.00203 0.00164 2.97918 R2 2.89255 -0.00006 0.00068 -0.00056 0.00012 2.89267 R3 2.06446 0.00003 0.00009 -0.00007 0.00002 2.06448 R4 2.85848 0.00056 0.00054 0.00093 0.00147 2.85995 R5 2.38904 -0.00121 -0.00064 -0.00110 -0.00174 2.38730 R6 2.35769 0.00034 0.00051 0.00056 0.00107 2.35876 R7 3.48468 -0.00119 -0.00077 -0.00174 -0.00251 3.48218 R8 2.06680 -0.00011 -0.00023 -0.00004 -0.00026 2.06653 R9 2.06788 -0.00001 -0.00020 0.00028 0.00008 2.06796 R10 2.56296 0.00114 0.00226 0.00157 0.00383 2.56680 R11 1.93487 0.00003 0.00004 -0.00006 -0.00002 1.93486 R12 1.93105 0.00015 0.00052 -0.00065 -0.00013 1.93092 R13 2.00326 0.00083 -0.00005 0.00152 0.00146 2.00472 A1 2.01091 0.00012 0.00001 0.00089 0.00089 2.01179 A2 1.90317 -0.00012 -0.00002 -0.00151 -0.00151 1.90165 A3 1.82515 -0.00018 -0.00146 0.00051 -0.00094 1.82421 A4 1.91740 0.00002 0.00039 0.00068 0.00106 1.91847 A5 1.93586 0.00016 0.00045 0.00052 0.00096 1.93682 A6 1.86417 -0.00002 0.00059 -0.00130 -0.00069 1.86347 A7 1.99225 -0.00031 0.00007 0.00012 0.00020 1.99244 A8 2.04343 0.00022 0.00020 0.00027 0.00047 2.04390 A9 2.24726 0.00009 -0.00022 -0.00038 -0.00059 2.24667 A10 1.95938 -0.00012 0.00018 -0.00072 -0.00053 1.95885 A11 1.93045 -0.00014 -0.00112 -0.00047 -0.00159 1.92886 A12 1.93145 -0.00014 -0.00062 -0.00108 -0.00170 1.92975 A13 1.84002 0.00023 0.00177 0.00135 0.00313 1.84315 A14 1.91027 0.00013 0.00021 0.00047 0.00068 1.91095 A15 1.88899 0.00007 -0.00034 0.00060 0.00026 1.88924 A16 1.62139 -0.00024 -0.00054 -0.00181 -0.00235 1.61903 A17 1.97649 0.00000 0.00057 0.00034 0.00091 1.97740 A18 1.98977 -0.00003 -0.00068 0.00000 -0.00068 1.98908 A19 1.75748 -0.00021 0.00058 -0.00238 -0.00180 1.75568 A20 1.88742 -0.00001 0.00011 -0.00009 0.00002 1.88744 A21 1.89917 0.00011 0.00074 0.00187 0.00261 1.90177 A22 1.95033 0.00015 -0.00128 0.00029 -0.00099 1.94934 D1 2.30545 -0.00005 -0.00804 0.00726 -0.00078 2.30467 D2 -0.85779 0.00030 -0.00549 0.00803 0.00254 -0.85525 D3 -1.81282 -0.00003 -0.00753 0.00760 0.00007 -1.81275 D4 1.30712 0.00031 -0.00498 0.00836 0.00339 1.31051 D5 0.17586 -0.00019 -0.00755 0.00571 -0.00185 0.17402 D6 -2.98737 0.00015 -0.00500 0.00647 0.00147 -2.98591 D7 1.28093 -0.00007 -0.00665 -0.00338 -0.01003 1.27091 D8 -2.95233 0.00004 -0.00504 -0.00245 -0.00749 -2.95982 D9 -0.85907 -0.00005 -0.00660 -0.00270 -0.00930 -0.86836 D10 -0.87647 -0.00001 -0.00696 -0.00257 -0.00953 -0.88600 D11 1.17344 0.00010 -0.00535 -0.00163 -0.00699 1.16645 D12 -3.01647 0.00000 -0.00691 -0.00189 -0.00880 -3.02527 D13 -2.93339 -0.00010 -0.00822 -0.00171 -0.00992 -2.94331 D14 -0.88347 0.00001 -0.00661 -0.00078 -0.00739 -0.89086 D15 1.20980 -0.00008 -0.00817 -0.00103 -0.00919 1.20060 D16 1.82803 0.00016 0.00893 0.00117 0.01011 1.83813 D17 -2.28727 0.00012 0.00899 0.00133 0.01032 -2.27695 D18 -0.19651 0.00015 0.00750 0.00020 0.00771 -0.18879 D19 -0.35003 0.00004 0.00962 -0.00054 0.00907 -0.34096 D20 1.81785 0.00000 0.00968 -0.00038 0.00929 1.82715 D21 -2.37456 0.00003 0.00819 -0.00151 0.00668 -2.36789 D22 -2.43907 -0.00007 0.00853 -0.00086 0.00767 -2.43141 D23 -0.27119 -0.00011 0.00859 -0.00070 0.00789 -0.26331 D24 1.81958 -0.00008 0.00711 -0.00183 0.00527 1.82485 D25 -0.83287 0.00010 0.00913 0.00201 0.01115 -0.82172 D26 -2.93593 0.00020 0.00926 0.00212 0.01138 -2.92454 D27 1.31906 -0.00007 0.00862 0.00048 0.00909 1.32815 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.023848 0.001800 NO RMS Displacement 0.006499 0.001200 NO Predicted change in Energy=-1.190581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025041 -0.079963 -0.123710 2 6 0 -0.011680 0.069410 1.445654 3 8 0 1.139395 0.001285 1.961717 4 8 0 -1.109962 0.256339 2.008545 5 6 0 -1.056995 -1.065654 -0.677460 6 16 0 -2.775970 -0.411226 -0.566333 7 1 0 -2.612734 -0.017009 0.723202 8 1 0 -0.880058 -1.248593 -1.740995 9 1 0 -0.995905 -2.022722 -0.150374 10 1 0 -0.172759 0.904963 -0.572708 11 7 0 1.381547 -0.513728 -0.475560 12 1 0 1.449254 -1.504344 -0.725417 13 1 0 1.809369 0.033397 -1.225023 14 1 0 1.871535 -0.357968 0.452375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576513 0.000000 3 O 2.389878 1.263303 0.000000 4 O 2.415918 1.248203 2.264255 0.000000 5 C 1.530736 2.624627 3.595516 2.994176 0.000000 6 S 2.805933 3.452593 4.678812 3.138665 1.842689 7 H 2.723486 2.700905 3.951294 1.996284 2.341332 8 H 2.170798 3.556114 4.398916 4.046816 1.093563 9 H 2.172004 2.809452 3.621745 3.141347 1.094318 10 H 1.092474 2.190406 2.993608 2.821688 2.162447 11 N 1.513420 2.443807 2.502837 3.601582 2.508360 12 H 2.136460 3.053618 3.095742 4.138132 2.544805 13 H 2.142616 3.232651 3.256564 4.362127 3.118298 14 H 2.001540 2.171578 1.715577 3.418824 3.217706 6 7 8 9 10 6 S 0.000000 7 H 1.358290 0.000000 8 H 2.382330 3.254417 0.000000 9 H 2.436919 2.720323 1.772787 0.000000 10 H 2.917037 2.912541 2.550092 3.070387 0.000000 11 N 4.159771 4.199767 2.693736 2.834624 2.106654 12 H 4.367235 4.561843 2.553919 2.564799 2.908438 13 H 4.653698 4.832507 3.023698 3.640338 2.261410 14 H 4.758141 4.505360 3.629787 3.370004 2.612456 11 12 13 14 11 N 0.000000 12 H 1.023882 0.000000 13 H 1.021799 1.656483 0.000000 14 H 1.060854 1.696966 1.723570 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.403760 0.563835 -0.355366 2 6 0 -1.052348 -0.834030 -0.022649 3 8 0 -2.301567 -0.793773 0.161108 4 8 0 -0.290387 -1.822276 0.005580 5 6 0 0.851634 0.909756 0.449293 6 16 0 2.315115 -0.074568 -0.084404 7 1 0 1.617382 -1.239911 -0.074538 8 1 0 1.129093 1.956308 0.295588 9 1 0 0.677701 0.754894 1.518544 10 1 0 -0.184327 0.607755 -1.424675 11 7 0 -1.507492 1.565941 -0.094598 12 1 0 -1.376247 2.096799 0.771023 13 1 0 -1.652927 2.230890 -0.856676 14 1 0 -2.337597 0.915791 0.022209 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4574415 1.4924575 1.0896706 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.7688534227 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 -0.403760 0.563835 -0.355366 2 C 2 1.9255 1.100 -1.052348 -0.834030 -0.022649 3 O 3 1.7500 1.100 -2.301567 -0.793773 0.161108 4 O 4 1.7500 1.100 -0.290387 -1.822276 0.005580 5 C 5 1.9255 1.100 0.851634 0.909756 0.449293 6 S 6 2.0175 1.100 2.315115 -0.074568 -0.084404 7 H 7 1.4430 1.100 1.617382 -1.239911 -0.074538 8 H 8 1.4430 1.100 1.129093 1.956308 0.295588 9 H 9 1.4430 1.100 0.677701 0.754894 1.518544 10 H 10 1.4430 1.100 -0.184327 0.607755 -1.424675 11 N 11 1.8300 1.100 -1.507492 1.565941 -0.094598 12 H 12 1.4430 1.100 -1.376247 2.096799 0.771023 13 H 13 1.4430 1.100 -1.652927 2.230890 -0.856676 14 H 14 1.4430 1.100 -2.337597 0.915791 0.022209 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.95D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000422 -0.000189 -0.001113 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. 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= 4930572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 175. Iteration 1 A*A^-1 deviation from orthogonality is 6.21D-15 for 949 608. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 962. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-10 for 977 876. Iteration 2 A*A^-1 deviation from unit magnitude is 6.88D-15 for 308. Iteration 2 A*A^-1 deviation from orthogonality is 5.97D-15 for 870 42. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 515. Iteration 2 A^-1*A deviation from orthogonality is 5.76D-16 for 822 230. Error on total polarization charges = 0.00816 SCF Done: E(RB3LYP) = -721.931570515 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0059 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 -0.000284951 -0.000334027 -0.000342008 2 6 0.000207094 0.000318227 0.000463668 3 8 -0.000301416 -0.000007704 -0.000284527 4 8 0.000090905 -0.000076758 0.000113482 5 6 -0.000819543 0.000305700 0.000045698 6 16 0.000506060 -0.000399085 -0.000683450 7 1 0.000130776 0.000181407 0.000492047 8 1 0.000066179 0.000017960 0.000030704 9 1 0.000088835 -0.000017263 -0.000001061 10 1 0.000044042 0.000082928 0.000084690 11 7 0.000037741 -0.000180534 -0.000213978 12 1 -0.000049016 -0.000002323 -0.000036639 13 1 0.000030713 0.000052111 -0.000178805 14 1 0.000252581 0.000059361 0.000510179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819543 RMS 0.000279718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687696 RMS 0.000178380 Search for a local minimum. Step number 17 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 12 13 14 15 16 17 DE= -1.65D-05 DEPred=-1.19D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 2.0230D+00 1.2592D-01 Trust test= 1.39D+00 RLast= 4.20D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 0 1 1 1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00131 0.00554 0.00997 0.01825 0.04128 Eigenvalues --- 0.04610 0.05115 0.05392 0.05615 0.06330 Eigenvalues --- 0.07365 0.08026 0.12132 0.13142 0.14437 Eigenvalues --- 0.16032 0.16148 0.16753 0.19299 0.20825 Eigenvalues --- 0.22684 0.26596 0.27086 0.27996 0.31504 Eigenvalues --- 0.31724 0.31930 0.32054 0.32752 0.33540 Eigenvalues --- 0.35917 0.38170 0.40969 0.52698 0.67509 Eigenvalues --- 1.02400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.77795732D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37690 -0.32228 -0.09979 0.00649 0.03868 Iteration 1 RMS(Cart)= 0.00232698 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97918 0.00032 0.00088 0.00047 0.00135 2.98053 R2 2.89267 0.00001 0.00000 -0.00007 -0.00007 2.89260 R3 2.06448 0.00003 0.00006 0.00007 0.00014 2.06462 R4 2.85995 0.00025 0.00058 0.00066 0.00123 2.86118 R5 2.38730 -0.00039 -0.00075 -0.00035 -0.00110 2.38620 R6 2.35876 -0.00004 0.00038 -0.00008 0.00030 2.35906 R7 3.48218 -0.00069 -0.00097 -0.00175 -0.00272 3.47945 R8 2.06653 -0.00002 -0.00012 0.00006 -0.00006 2.06647 R9 2.06796 0.00002 -0.00002 0.00012 0.00010 2.06806 R10 2.56680 0.00054 0.00141 0.00108 0.00249 2.56929 R11 1.93486 0.00000 0.00006 -0.00012 -0.00006 1.93479 R12 1.93092 0.00018 0.00006 0.00044 0.00050 1.93142 R13 2.00472 0.00057 0.00042 0.00112 0.00153 2.00626 A1 2.01179 0.00026 0.00068 0.00095 0.00163 2.01342 A2 1.90165 -0.00008 -0.00078 -0.00083 -0.00160 1.90005 A3 1.82421 -0.00019 -0.00100 0.00013 -0.00087 1.82334 A4 1.91847 -0.00004 0.00084 -0.00007 0.00078 1.91924 A5 1.93682 -0.00002 0.00069 -0.00018 0.00052 1.93734 A6 1.86347 0.00005 -0.00065 -0.00008 -0.00072 1.86275 A7 1.99244 -0.00034 -0.00018 -0.00083 -0.00102 1.99143 A8 2.04390 0.00035 0.00039 0.00048 0.00087 2.04477 A9 2.24667 0.00000 -0.00017 0.00034 0.00017 2.24684 A10 1.95885 0.00010 -0.00016 0.00024 0.00008 1.95893 A11 1.92886 -0.00008 -0.00060 -0.00043 -0.00103 1.92783 A12 1.92975 -0.00009 -0.00089 -0.00020 -0.00109 1.92866 A13 1.84315 -0.00003 0.00148 -0.00016 0.00132 1.84447 A14 1.91095 0.00007 0.00023 0.00081 0.00104 1.91200 A15 1.88924 0.00003 0.00006 -0.00027 -0.00022 1.88902 A16 1.61903 -0.00015 -0.00063 -0.00058 -0.00121 1.61783 A17 1.97740 -0.00006 0.00026 -0.00071 -0.00045 1.97695 A18 1.98908 -0.00003 -0.00025 -0.00036 -0.00061 1.98848 A19 1.75568 0.00002 -0.00102 0.00161 0.00059 1.75627 A20 1.88744 0.00001 0.00023 -0.00050 -0.00027 1.88717 A21 1.90177 0.00003 0.00100 0.00000 0.00100 1.90277 A22 1.94934 0.00004 -0.00024 0.00011 -0.00013 1.94921 D1 2.30467 -0.00004 0.00242 0.00144 0.00386 2.30853 D2 -0.85525 0.00003 0.00445 0.00064 0.00509 -0.85016 D3 -1.81275 0.00004 0.00342 0.00138 0.00480 -1.80796 D4 1.31051 0.00011 0.00544 0.00059 0.00603 1.31654 D5 0.17402 -0.00003 0.00186 0.00099 0.00285 0.17687 D6 -2.98591 0.00004 0.00388 0.00020 0.00408 -2.98182 D7 1.27091 0.00012 -0.00325 0.00231 -0.00094 1.26997 D8 -2.95982 0.00009 -0.00189 0.00198 0.00009 -2.95973 D9 -0.86836 0.00002 -0.00279 0.00123 -0.00155 -0.86992 D10 -0.88600 0.00006 -0.00340 0.00276 -0.00065 -0.88665 D11 1.16645 0.00003 -0.00204 0.00243 0.00038 1.16684 D12 -3.02527 -0.00004 -0.00295 0.00168 -0.00126 -3.02653 D13 -2.94331 0.00003 -0.00356 0.00300 -0.00056 -2.94387 D14 -0.89086 0.00000 -0.00220 0.00267 0.00047 -0.89039 D15 1.20060 -0.00007 -0.00310 0.00193 -0.00117 1.19943 D16 1.83813 0.00014 0.00031 -0.00194 -0.00163 1.83651 D17 -2.27695 0.00008 0.00065 -0.00352 -0.00287 -2.27982 D18 -0.18879 0.00012 -0.00039 -0.00256 -0.00294 -0.19174 D19 -0.34096 -0.00004 -0.00027 -0.00308 -0.00335 -0.34431 D20 1.82715 -0.00010 0.00006 -0.00466 -0.00459 1.82255 D21 -2.36789 -0.00006 -0.00097 -0.00370 -0.00467 -2.37255 D22 -2.43141 -0.00002 -0.00129 -0.00285 -0.00414 -2.43555 D23 -0.26331 -0.00008 -0.00095 -0.00443 -0.00538 -0.26869 D24 1.82485 -0.00003 -0.00199 -0.00347 -0.00546 1.81939 D25 -0.82172 0.00001 0.00104 -0.00038 0.00066 -0.82106 D26 -2.92454 0.00007 0.00092 0.00011 0.00103 -2.92351 D27 1.32815 0.00002 -0.00004 0.00012 0.00007 1.32822 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.007431 0.001800 NO RMS Displacement 0.002327 0.001200 NO Predicted change in Energy=-4.312540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026008 -0.080605 -0.123700 2 6 0 -0.011861 0.069822 1.446274 3 8 0 1.139789 0.005217 1.960082 4 8 0 -1.110041 0.252604 2.011068 5 6 0 -1.058310 -1.065160 -0.678709 6 16 0 -2.775696 -0.410656 -0.567349 7 1 0 -2.610600 -0.017276 0.723595 8 1 0 -0.879747 -1.247122 -1.742105 9 1 0 -0.996481 -2.022654 -0.152373 10 1 0 -0.172099 0.905090 -0.571720 11 7 0 1.381366 -0.514654 -0.474862 12 1 0 1.449103 -1.505842 -0.722297 13 1 0 1.807969 0.030651 -1.226703 14 1 0 1.872611 -0.355227 0.452712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577227 0.000000 3 O 2.389267 1.262723 0.000000 4 O 2.417311 1.248360 2.263964 0.000000 5 C 1.530697 2.626555 3.597300 2.995677 0.000000 6 S 2.804736 3.453161 4.678876 3.140470 1.841248 7 H 2.720668 2.698758 3.949028 1.995520 2.339683 8 H 2.169993 3.557151 4.399212 4.048274 1.093529 9 H 2.171219 2.811335 3.624690 3.141683 1.094370 10 H 1.092547 2.189897 2.990124 2.824229 2.163031 11 N 1.514072 2.444066 2.501516 3.602172 2.509309 12 H 2.136719 3.052840 3.094210 4.136742 2.546217 13 H 2.143004 3.233902 3.256181 4.364311 3.117155 14 H 2.003102 2.172340 1.714384 3.419670 3.220934 6 7 8 9 10 6 S 0.000000 7 H 1.359610 0.000000 8 H 2.382090 3.253928 0.000000 9 H 2.436463 2.719235 1.772660 0.000000 10 H 2.917177 2.911165 2.550017 3.070365 0.000000 11 N 4.159392 4.197556 2.693520 2.834117 2.106730 12 H 4.367192 4.559344 2.555481 2.563745 2.909220 13 H 4.651827 4.830084 3.020292 3.638020 2.261486 14 H 4.759239 4.504083 3.631553 3.373148 2.611264 11 12 13 14 11 N 0.000000 12 H 1.023848 0.000000 13 H 1.022063 1.656508 0.000000 14 H 1.061665 1.698211 1.724388 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.402606 0.563972 -0.354389 2 6 0 -1.053206 -0.834040 -0.022835 3 8 0 -2.302338 -0.791778 0.157037 4 8 0 -0.292400 -1.823245 0.009536 5 6 0 0.853847 0.909387 0.448760 6 16 0 2.315008 -0.075402 -0.085460 7 1 0 1.614268 -1.240471 -0.074677 8 1 0 1.130399 1.956045 0.294378 9 1 0 0.679601 0.755416 1.518142 10 1 0 -0.185224 0.607635 -1.424201 11 7 0 -1.506554 1.566595 -0.092738 12 1 0 -1.375755 2.095188 0.774295 13 1 0 -1.649382 2.233956 -0.853554 14 1 0 -2.338460 0.916766 0.020344 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4572871 1.4923465 1.0894244 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.7597354454 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 -0.402606 0.563972 -0.354389 2 C 2 1.9255 1.100 -1.053206 -0.834040 -0.022835 3 O 3 1.7500 1.100 -2.302338 -0.791778 0.157037 4 O 4 1.7500 1.100 -0.292400 -1.823245 0.009536 5 C 5 1.9255 1.100 0.853847 0.909387 0.448760 6 S 6 2.0175 1.100 2.315008 -0.075402 -0.085460 7 H 7 1.4430 1.100 1.614268 -1.240471 -0.074677 8 H 8 1.4430 1.100 1.130399 1.956045 0.294378 9 H 9 1.4430 1.100 0.679601 0.755416 1.518142 10 H 10 1.4430 1.100 -0.185224 0.607635 -1.424201 11 N 11 1.8300 1.100 -1.506554 1.566595 -0.092738 12 H 12 1.4430 1.100 -1.375755 2.095188 0.774295 13 H 13 1.4430 1.100 -1.649382 2.233956 -0.853554 14 H 14 1.4430 1.100 -2.338460 0.916766 0.020344 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.96D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000023 0.000325 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4938267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 848. Iteration 1 A*A^-1 deviation from orthogonality is 5.44D-15 for 1046 365. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 530. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-09 for 977 876. Iteration 2 A*A^-1 deviation from unit magnitude is 8.44D-15 for 336. Iteration 2 A*A^-1 deviation from orthogonality is 5.77D-15 for 817 277. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 313. Iteration 2 A^-1*A deviation from orthogonality is 6.37D-16 for 1006 81. Error on total polarization charges = 0.00815 SCF Done: E(RB3LYP) = -721.931574980 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0059 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 0.000078324 -0.000079685 -0.000082414 2 6 -0.000374141 -0.000031369 0.000034099 3 8 0.000251602 0.000084957 0.000210278 4 8 0.000170720 -0.000011815 -0.000090396 5 6 -0.000153875 0.000135840 0.000072488 6 16 0.000243845 -0.000071379 -0.000037536 7 1 -0.000011191 0.000040006 -0.000003188 8 1 -0.000015050 -0.000017932 -0.000017270 9 1 0.000004396 -0.000036757 -0.000024025 10 1 -0.000004368 0.000013941 -0.000004384 11 7 0.000027427 0.000157409 -0.000177786 12 1 -0.000010511 -0.000032043 0.000033178 13 1 -0.000054887 -0.000074714 -0.000027959 14 1 -0.000152291 -0.000076458 0.000114913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374141 RMS 0.000113673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314063 RMS 0.000080271 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -4.46D-06 DEPred=-4.31D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 2.0230D+00 5.3847D-02 Trust test= 1.04D+00 RLast= 1.79D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00117 0.00511 0.01036 0.01683 0.04057 Eigenvalues --- 0.04607 0.05161 0.05408 0.05602 0.06272 Eigenvalues --- 0.07485 0.09024 0.12075 0.13505 0.14556 Eigenvalues --- 0.16026 0.16224 0.16954 0.18992 0.20766 Eigenvalues --- 0.22705 0.25065 0.27062 0.27917 0.31650 Eigenvalues --- 0.31768 0.31935 0.32050 0.32810 0.34349 Eigenvalues --- 0.35568 0.37770 0.41200 0.53738 0.67860 Eigenvalues --- 1.07347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.33848824D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87790 0.31127 -0.27530 0.04786 0.03827 Iteration 1 RMS(Cart)= 0.00215065 RMS(Int)= 0.00000390 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98053 0.00016 0.00030 0.00026 0.00056 2.98109 R2 2.89260 -0.00007 -0.00018 -0.00007 -0.00025 2.89235 R3 2.06462 0.00002 0.00000 0.00008 0.00008 2.06470 R4 2.86118 -0.00016 0.00006 -0.00034 -0.00028 2.86090 R5 2.38620 0.00031 -0.00006 0.00014 0.00008 2.38628 R6 2.35906 -0.00019 0.00000 -0.00024 -0.00023 2.35882 R7 3.47945 -0.00024 0.00014 -0.00067 -0.00053 3.47892 R8 2.06647 0.00002 -0.00001 0.00001 0.00001 2.06648 R9 2.06806 0.00002 0.00001 0.00002 0.00004 2.06810 R10 2.56929 0.00001 -0.00022 0.00029 0.00007 2.56936 R11 1.93479 0.00002 0.00005 -0.00007 -0.00002 1.93477 R12 1.93142 -0.00003 -0.00009 0.00003 -0.00006 1.93136 R13 2.00626 0.00001 0.00014 0.00008 0.00022 2.00647 A1 2.01342 0.00002 0.00015 0.00032 0.00047 2.01389 A2 1.90005 -0.00003 -0.00028 -0.00021 -0.00049 1.89956 A3 1.82334 0.00004 -0.00019 -0.00013 -0.00032 1.82302 A4 1.91924 0.00000 0.00029 -0.00019 0.00010 1.91934 A5 1.93734 -0.00006 0.00028 0.00001 0.00029 1.93762 A6 1.86275 0.00002 -0.00032 0.00020 -0.00012 1.86263 A7 1.99143 0.00015 -0.00021 0.00028 0.00007 1.99149 A8 2.04477 -0.00007 0.00011 -0.00010 0.00001 2.04478 A9 2.24684 -0.00008 0.00010 -0.00019 -0.00009 2.24675 A10 1.95893 -0.00006 -0.00015 0.00000 -0.00016 1.95878 A11 1.92783 0.00003 0.00011 -0.00008 0.00004 1.92787 A12 1.92866 0.00003 -0.00015 0.00017 0.00002 1.92867 A13 1.84447 -0.00001 0.00013 -0.00018 -0.00004 1.84443 A14 1.91200 0.00004 -0.00004 0.00035 0.00031 1.91231 A15 1.88902 -0.00003 0.00011 -0.00029 -0.00017 1.88885 A16 1.61783 0.00005 -0.00005 0.00024 0.00018 1.61801 A17 1.97695 -0.00001 -0.00004 -0.00021 -0.00025 1.97670 A18 1.98848 0.00003 0.00013 0.00012 0.00025 1.98873 A19 1.75627 -0.00021 -0.00058 -0.00054 -0.00112 1.75515 A20 1.88717 0.00000 0.00009 -0.00003 0.00006 1.88723 A21 1.90277 0.00004 0.00002 0.00003 0.00005 1.90282 A22 1.94921 0.00015 0.00036 0.00063 0.00099 1.95021 D1 2.30853 0.00005 0.00364 0.00150 0.00514 2.31366 D2 -0.85016 -0.00001 0.00401 0.00074 0.00475 -0.84541 D3 -1.80796 0.00005 0.00391 0.00131 0.00522 -1.80274 D4 1.31654 -0.00001 0.00429 0.00055 0.00484 1.32137 D5 0.17687 0.00008 0.00334 0.00138 0.00472 0.18159 D6 -2.98182 0.00002 0.00371 0.00062 0.00433 -2.97749 D7 1.26997 0.00001 -0.00004 0.00035 0.00031 1.27028 D8 -2.95973 -0.00002 0.00011 0.00008 0.00019 -2.95954 D9 -0.86992 -0.00002 0.00023 -0.00022 0.00001 -0.86991 D10 -0.88665 0.00003 -0.00002 0.00055 0.00054 -0.88611 D11 1.16684 0.00000 0.00013 0.00028 0.00041 1.16725 D12 -3.02653 0.00000 0.00025 -0.00002 0.00023 -3.02631 D13 -2.94387 0.00003 0.00002 0.00042 0.00044 -2.94343 D14 -0.89039 0.00000 0.00017 0.00015 0.00032 -0.89007 D15 1.19943 0.00001 0.00029 -0.00015 0.00014 1.19956 D16 1.83651 -0.00002 -0.00151 -0.00126 -0.00277 1.83374 D17 -2.27982 0.00000 -0.00132 -0.00137 -0.00268 -2.28250 D18 -0.19174 0.00006 -0.00119 -0.00089 -0.00208 -0.19382 D19 -0.34431 -0.00004 -0.00173 -0.00158 -0.00331 -0.34761 D20 1.82255 -0.00002 -0.00154 -0.00169 -0.00322 1.81933 D21 -2.37255 0.00004 -0.00141 -0.00121 -0.00262 -2.37517 D22 -2.43555 -0.00002 -0.00204 -0.00147 -0.00352 -2.43907 D23 -0.26869 0.00000 -0.00185 -0.00158 -0.00343 -0.27212 D24 1.81939 0.00006 -0.00172 -0.00111 -0.00283 1.81656 D25 -0.82106 0.00001 -0.00229 0.00068 -0.00160 -0.82266 D26 -2.92351 0.00001 -0.00242 0.00089 -0.00154 -2.92505 D27 1.32822 0.00003 -0.00261 0.00115 -0.00147 1.32676 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.009622 0.001800 NO RMS Displacement 0.002151 0.001200 NO Predicted change in Energy=-8.320720D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025911 -0.080921 -0.123709 2 6 0 -0.011335 0.069385 1.446571 3 8 0 1.140966 0.009946 1.959651 4 8 0 -1.109770 0.247512 2.012084 5 6 0 -1.058587 -1.064605 -0.679208 6 16 0 -2.775219 -0.408851 -0.568195 7 1 0 -2.611087 -0.017726 0.723594 8 1 0 -0.879895 -1.246406 -1.742613 9 1 0 -0.997366 -2.022366 -0.153249 10 1 0 -0.171470 0.905168 -0.571139 11 7 0 1.381286 -0.515105 -0.474771 12 1 0 1.449094 -1.506905 -0.719670 13 1 0 1.807280 0.028379 -1.228232 14 1 0 1.872010 -0.353320 0.452802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577524 0.000000 3 O 2.389612 1.262767 0.000000 4 O 2.417484 1.248236 2.263846 0.000000 5 C 1.530566 2.627091 3.599481 2.994549 0.000000 6 S 2.804247 3.453556 4.679946 3.140441 1.840968 7 H 2.721222 2.699814 3.950506 1.996124 2.339672 8 H 2.169907 3.557611 4.401029 4.047516 1.093532 9 H 2.171130 2.811957 3.628650 3.139052 1.094389 10 H 1.092590 2.189824 2.988111 2.825944 2.163021 11 N 1.513923 2.443885 2.501968 3.601582 2.509328 12 H 2.136408 3.051253 3.094275 4.133793 2.546710 13 H 2.143013 3.234750 3.256825 4.365414 3.115964 14 H 2.002166 2.171000 1.713762 3.418094 3.221144 6 7 8 9 10 6 S 0.000000 7 H 1.359645 0.000000 8 H 2.381808 3.254052 0.000000 9 H 2.436467 2.718736 1.772567 0.000000 10 H 2.916532 2.912009 2.550193 3.070373 0.000000 11 N 4.158912 4.197917 2.693542 2.834290 2.106541 12 H 4.367320 4.559137 2.557042 2.563533 2.909705 13 H 4.650388 4.830498 3.018373 3.636919 2.261854 14 H 4.758388 4.503788 3.631864 3.374364 2.609226 11 12 13 14 11 N 0.000000 12 H 1.023836 0.000000 13 H 1.022032 1.656511 0.000000 14 H 1.061780 1.698325 1.725039 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.402133 0.564370 -0.353410 2 6 0 -1.053907 -0.833603 -0.022587 3 8 0 -2.303830 -0.791471 0.152053 4 8 0 -0.293169 -1.822563 0.013885 5 6 0 0.854868 0.908724 0.449086 6 16 0 2.314947 -0.076158 -0.086955 7 1 0 1.614428 -1.241385 -0.074520 8 1 0 1.131787 1.955364 0.295220 9 1 0 0.681200 0.754320 1.518518 10 1 0 -0.185405 0.608194 -1.423392 11 7 0 -1.505504 1.567219 -0.091054 12 1 0 -1.375543 2.093218 0.777667 13 1 0 -1.646591 2.236803 -0.850198 14 1 0 -2.337468 0.916813 0.019327 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4585982 1.4920669 1.0892866 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.7641123280 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 -0.402133 0.564370 -0.353410 2 C 2 1.9255 1.100 -1.053907 -0.833603 -0.022587 3 O 3 1.7500 1.100 -2.303830 -0.791471 0.152053 4 O 4 1.7500 1.100 -0.293169 -1.822563 0.013885 5 C 5 1.9255 1.100 0.854868 0.908724 0.449086 6 S 6 2.0175 1.100 2.314947 -0.076158 -0.086955 7 H 7 1.4430 1.100 1.614428 -1.241385 -0.074520 8 H 8 1.4430 1.100 1.131787 1.955364 0.295220 9 H 9 1.4430 1.100 0.681200 0.754320 1.518518 10 H 10 1.4430 1.100 -0.185405 0.608194 -1.423392 11 N 11 1.8300 1.100 -1.505504 1.567219 -0.091054 12 H 12 1.4430 1.100 -1.375543 2.093218 0.777667 13 H 13 1.4430 1.100 -1.646591 2.236803 -0.850198 14 H 14 1.4430 1.100 -2.337468 0.916813 0.019327 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.96D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000096 -0.000001 0.000219 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4945968. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 854. Iteration 1 A*A^-1 deviation from orthogonality is 6.76D-15 for 1223 893. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 854. Iteration 1 A^-1*A deviation from orthogonality is 7.42D-09 for 853 820. Iteration 2 A*A^-1 deviation from unit magnitude is 8.88D-15 for 664. Iteration 2 A*A^-1 deviation from orthogonality is 5.37D-15 for 989 690. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 74. Iteration 2 A^-1*A deviation from orthogonality is 6.30D-16 for 879 52. Error on total polarization charges = 0.00815 SCF Done: E(RB3LYP) = -721.931576021 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0059 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 0.000085751 -0.000037626 -0.000001285 2 6 -0.000399805 -0.000016802 -0.000040993 3 8 0.000262083 0.000011517 0.000082791 4 8 0.000080035 0.000024676 -0.000033210 5 6 -0.000093006 0.000100413 0.000071986 6 16 0.000145610 -0.000047480 0.000001441 7 1 -0.000006982 0.000017307 -0.000044958 8 1 -0.000011123 -0.000011037 -0.000021976 9 1 -0.000013621 -0.000026362 -0.000014571 10 1 -0.000006002 -0.000003714 -0.000004792 11 7 -0.000036711 0.000109482 -0.000080206 12 1 0.000000314 -0.000039054 0.000028394 13 1 -0.000015394 -0.000047670 -0.000003428 14 1 0.000008851 -0.000033651 0.000060807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399805 RMS 0.000089381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275497 RMS 0.000045565 Search for a local minimum. Step number 19 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 12 13 14 15 16 17 18 19 DE= -1.04D-06 DEPred=-8.32D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 2.0230D+00 4.5722D-02 Trust test= 1.25D+00 RLast= 1.52D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00108 0.00545 0.01182 0.01704 0.03969 Eigenvalues --- 0.04611 0.05161 0.05347 0.05663 0.06254 Eigenvalues --- 0.07256 0.08657 0.12233 0.13790 0.14552 Eigenvalues --- 0.16002 0.16215 0.16851 0.18969 0.21040 Eigenvalues --- 0.22848 0.25935 0.26977 0.28050 0.30739 Eigenvalues --- 0.31908 0.31922 0.32231 0.32606 0.32889 Eigenvalues --- 0.36527 0.38666 0.41500 0.55023 0.66761 Eigenvalues --- 1.03208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.72677799D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28087 -0.18374 -0.18304 0.07262 0.01329 Iteration 1 RMS(Cart)= 0.00132814 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98109 0.00001 0.00014 -0.00004 0.00011 2.98120 R2 2.89235 -0.00003 -0.00011 -0.00006 -0.00016 2.89219 R3 2.06470 0.00000 0.00003 0.00000 0.00003 2.06472 R4 2.86090 -0.00005 -0.00009 -0.00011 -0.00020 2.86070 R5 2.38628 0.00028 0.00009 0.00019 0.00027 2.38656 R6 2.35882 -0.00008 -0.00014 -0.00002 -0.00017 2.35866 R7 3.47892 -0.00015 -0.00016 -0.00039 -0.00055 3.47838 R8 2.06648 0.00002 0.00002 0.00006 0.00008 2.06656 R9 2.06810 0.00001 0.00002 0.00004 0.00006 2.06815 R10 2.56936 -0.00003 -0.00013 0.00000 -0.00013 2.56923 R11 1.93477 0.00002 -0.00001 0.00011 0.00011 1.93487 R12 1.93136 -0.00002 0.00004 -0.00010 -0.00006 1.93130 R13 2.00647 0.00005 0.00010 0.00008 0.00018 2.00665 A1 2.01389 0.00001 0.00021 0.00001 0.00022 2.01411 A2 1.89956 -0.00001 -0.00017 -0.00010 -0.00028 1.89928 A3 1.82302 0.00002 -0.00008 0.00015 0.00008 1.82310 A4 1.91934 0.00000 0.00001 -0.00011 -0.00010 1.91924 A5 1.93762 -0.00002 0.00005 0.00008 0.00013 1.93776 A6 1.86263 0.00000 -0.00004 -0.00003 -0.00007 1.86256 A7 1.99149 -0.00006 -0.00013 -0.00023 -0.00037 1.99113 A8 2.04478 0.00005 0.00005 0.00016 0.00021 2.04499 A9 2.24675 0.00001 0.00007 0.00007 0.00014 2.24690 A10 1.95878 0.00001 0.00000 0.00001 0.00001 1.95879 A11 1.92787 0.00001 0.00008 -0.00004 0.00003 1.92791 A12 1.92867 0.00002 0.00006 0.00014 0.00020 1.92888 A13 1.84443 -0.00002 -0.00020 -0.00004 -0.00023 1.84419 A14 1.91231 0.00000 0.00013 0.00003 0.00016 1.91247 A15 1.88885 -0.00001 -0.00009 -0.00011 -0.00020 1.88865 A16 1.61801 0.00002 0.00014 0.00016 0.00030 1.61831 A17 1.97670 -0.00001 -0.00022 -0.00006 -0.00028 1.97641 A18 1.98873 0.00001 0.00009 0.00013 0.00022 1.98895 A19 1.75515 0.00000 -0.00009 -0.00007 -0.00017 1.75498 A20 1.88723 0.00000 -0.00002 -0.00001 -0.00003 1.88721 A21 1.90282 -0.00002 -0.00016 -0.00022 -0.00038 1.90244 A22 1.95021 0.00002 0.00040 0.00022 0.00063 1.95083 D1 2.31366 0.00002 0.00219 0.00019 0.00239 2.31605 D2 -0.84541 -0.00002 0.00187 0.00003 0.00190 -0.84351 D3 -1.80274 0.00001 0.00222 -0.00002 0.00219 -1.80054 D4 1.32137 -0.00002 0.00190 -0.00019 0.00171 1.32308 D5 0.18159 0.00002 0.00205 -0.00003 0.00203 0.18362 D6 -2.97749 -0.00001 0.00173 -0.00019 0.00154 -2.97595 D7 1.27028 0.00001 0.00099 -0.00039 0.00060 1.27088 D8 -2.95954 -0.00001 0.00079 -0.00045 0.00034 -2.95921 D9 -0.86991 -0.00001 0.00077 -0.00053 0.00024 -0.86967 D10 -0.88611 0.00001 0.00105 -0.00017 0.00089 -0.88523 D11 1.16725 0.00000 0.00086 -0.00024 0.00062 1.16787 D12 -3.02631 0.00000 0.00084 -0.00031 0.00053 -3.02578 D13 -2.94343 0.00002 0.00107 -0.00012 0.00095 -2.94247 D14 -0.89007 0.00000 0.00087 -0.00019 0.00069 -0.88938 D15 1.19956 0.00001 0.00086 -0.00026 0.00060 1.20016 D16 1.83374 -0.00001 -0.00193 -0.00069 -0.00262 1.83112 D17 -2.28250 -0.00001 -0.00207 -0.00065 -0.00271 -2.28521 D18 -0.19382 0.00002 -0.00160 -0.00036 -0.00196 -0.19578 D19 -0.34761 -0.00002 -0.00217 -0.00085 -0.00302 -0.35063 D20 1.81933 -0.00002 -0.00231 -0.00080 -0.00311 1.81622 D21 -2.37517 0.00001 -0.00184 -0.00052 -0.00236 -2.37753 D22 -2.43907 0.00000 -0.00218 -0.00075 -0.00293 -2.44200 D23 -0.27212 -0.00001 -0.00232 -0.00070 -0.00302 -0.27514 D24 1.81656 0.00002 -0.00185 -0.00042 -0.00227 1.81429 D25 -0.82266 0.00000 -0.00160 0.00059 -0.00101 -0.82368 D26 -2.92505 0.00000 -0.00157 0.00066 -0.00091 -2.92596 D27 1.32676 0.00003 -0.00143 0.00079 -0.00063 1.32612 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.004600 0.001800 NO RMS Displacement 0.001328 0.001200 NO Predicted change in Energy=-2.090526D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025837 -0.081124 -0.123396 2 6 0 -0.011119 0.068855 1.446971 3 8 0 1.141768 0.011648 1.959342 4 8 0 -1.109502 0.245078 2.012986 5 6 0 -1.058660 -1.064281 -0.679317 6 16 0 -2.774764 -0.407812 -0.569194 7 1 0 -2.611918 -0.017811 0.723025 8 1 0 -0.879726 -1.246044 -1.742731 9 1 0 -0.998074 -2.022271 -0.153638 10 1 0 -0.171359 0.905209 -0.570336 11 7 0 1.381232 -0.515097 -0.474774 12 1 0 1.449205 -1.507472 -0.717520 13 1 0 1.806307 0.026818 -1.229839 14 1 0 1.872442 -0.351507 0.452333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577581 0.000000 3 O 2.389499 1.262911 0.000000 4 O 2.417616 1.248148 2.263975 0.000000 5 C 1.530480 2.627249 3.600282 2.994245 0.000000 6 S 2.803937 3.453964 4.680669 3.141181 1.840677 7 H 2.721811 2.701067 3.952152 1.997589 2.339717 8 H 2.169887 3.557757 4.401542 4.047426 1.093574 9 H 2.171223 2.812265 3.630487 3.138080 1.094419 10 H 1.092605 2.189679 2.986976 2.826560 2.162885 11 N 1.513816 2.443920 2.501944 3.601468 2.509285 12 H 2.136165 3.049979 3.093192 4.132079 2.547011 13 H 2.143040 3.235756 3.257717 4.366406 3.114740 14 H 2.002007 2.171132 1.713722 3.418120 3.221807 6 7 8 9 10 6 S 0.000000 7 H 1.359578 0.000000 8 H 2.381384 3.254074 0.000000 9 H 2.436348 2.718619 1.772499 0.000000 10 H 2.915775 2.912229 2.550330 3.070380 0.000000 11 N 4.158452 4.198483 2.693312 2.834748 2.106405 12 H 4.367284 4.559274 2.557992 2.563621 2.910142 13 H 4.648824 4.830775 3.016291 3.636142 2.262229 14 H 4.758488 4.504899 3.632208 3.376169 2.608124 11 12 13 14 11 N 0.000000 12 H 1.023892 0.000000 13 H 1.022001 1.656514 0.000000 14 H 1.061874 1.698217 1.725458 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.401827 0.564342 -0.352787 2 6 0 -1.054382 -0.833419 -0.022336 3 8 0 -2.304783 -0.790622 0.149740 4 8 0 -0.294134 -1.822580 0.015818 5 6 0 0.855430 0.907981 0.449452 6 16 0 2.314992 -0.076511 -0.087713 7 1 0 1.615088 -1.242021 -0.074652 8 1 0 1.132596 1.954664 0.296030 9 1 0 0.682218 0.753249 1.518943 10 1 0 -0.185142 0.608046 -1.422798 11 7 0 -1.504597 1.567707 -0.090495 12 1 0 -1.375522 2.091652 0.779663 13 1 0 -1.643642 2.239138 -0.848342 14 1 0 -2.337286 0.917688 0.017587 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4591540 1.4918297 1.0891732 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.7612288014 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 -0.401827 0.564342 -0.352787 2 C 2 1.9255 1.100 -1.054382 -0.833419 -0.022336 3 O 3 1.7500 1.100 -2.304783 -0.790622 0.149740 4 O 4 1.7500 1.100 -0.294134 -1.822580 0.015818 5 C 5 1.9255 1.100 0.855430 0.907981 0.449452 6 S 6 2.0175 1.100 2.314992 -0.076511 -0.087713 7 H 7 1.4430 1.100 1.615088 -1.242021 -0.074652 8 H 8 1.4430 1.100 1.132596 1.954664 0.296030 9 H 9 1.4430 1.100 0.682218 0.753249 1.518943 10 H 10 1.4430 1.100 -0.185142 0.608046 -1.422798 11 N 11 1.8300 1.100 -1.504597 1.567707 -0.090495 12 H 12 1.4430 1.100 -1.375522 2.091652 0.779663 13 H 13 1.4430 1.100 -1.643642 2.239138 -0.848342 14 H 14 1.4430 1.100 -2.337286 0.917688 0.017587 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.96D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 0.000012 0.000182 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4938267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 525. Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 1222 891. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 6.43D-10 for 963 875. Iteration 2 A*A^-1 deviation from unit magnitude is 6.88D-15 for 171. Iteration 2 A*A^-1 deviation from orthogonality is 5.19D-15 for 870 42. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 1066. Iteration 2 A^-1*A deviation from orthogonality is 7.53D-16 for 1168 54. Error on total polarization charges = 0.00814 SCF Done: E(RB3LYP) = -721.931576351 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0059 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 0.000048067 -0.000016075 0.000013252 2 6 -0.000201899 0.000007113 -0.000067225 3 8 0.000136669 -0.000003086 0.000062578 4 8 0.000043523 0.000013990 -0.000020480 5 6 -0.000043508 0.000034149 0.000018032 6 16 0.000049706 -0.000015281 0.000025463 7 1 -0.000004629 0.000009766 -0.000045358 8 1 -0.000000876 -0.000005614 -0.000001706 9 1 -0.000008969 -0.000002666 -0.000004761 10 1 0.000003650 -0.000003428 -0.000008340 11 7 -0.000025599 0.000012391 -0.000006276 12 1 0.000000567 0.000003761 0.000027631 13 1 0.000001439 -0.000018682 -0.000004038 14 1 0.000001859 -0.000016337 0.000011228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201899 RMS 0.000044916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153352 RMS 0.000022911 Search for a local minimum. Step number 20 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 12 13 14 15 16 17 18 19 20 DE= -3.30D-07 DEPred=-2.09D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 9.83D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00114 0.00535 0.01135 0.01695 0.03959 Eigenvalues --- 0.04612 0.05170 0.05224 0.05566 0.06245 Eigenvalues --- 0.06930 0.08323 0.12143 0.13682 0.14535 Eigenvalues --- 0.16003 0.16152 0.16518 0.19469 0.20934 Eigenvalues --- 0.22926 0.26500 0.27679 0.28000 0.29011 Eigenvalues --- 0.31863 0.31917 0.32189 0.32870 0.33051 Eigenvalues --- 0.36356 0.38907 0.41917 0.54349 0.65019 Eigenvalues --- 0.91184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.55627241D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50343 -0.59091 0.04283 0.06284 -0.01820 Iteration 1 RMS(Cart)= 0.00032283 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98120 -0.00002 -0.00003 -0.00002 -0.00005 2.98115 R2 2.89219 0.00000 -0.00005 0.00005 0.00000 2.89219 R3 2.06472 0.00000 0.00000 0.00001 0.00001 2.06474 R4 2.86070 -0.00003 -0.00011 -0.00008 -0.00019 2.86051 R5 2.38656 0.00015 0.00015 0.00009 0.00024 2.38679 R6 2.35866 -0.00005 -0.00006 -0.00006 -0.00012 2.35854 R7 3.47838 -0.00005 -0.00015 -0.00011 -0.00027 3.47811 R8 2.06656 0.00000 0.00004 -0.00001 0.00003 2.06658 R9 2.06815 0.00000 0.00002 -0.00001 0.00002 2.06817 R10 2.56923 -0.00004 -0.00011 -0.00001 -0.00013 2.56910 R11 1.93487 -0.00002 0.00006 -0.00010 -0.00005 1.93483 R12 1.93130 0.00000 -0.00005 0.00007 0.00002 1.93132 R13 2.00665 0.00000 0.00003 0.00006 0.00009 2.00674 A1 2.01411 0.00000 0.00001 0.00006 0.00007 2.01419 A2 1.89928 0.00000 -0.00005 0.00001 -0.00004 1.89924 A3 1.82310 0.00000 0.00009 -0.00009 0.00000 1.82310 A4 1.91924 0.00000 -0.00007 0.00000 -0.00008 1.91917 A5 1.93776 0.00000 0.00004 -0.00002 0.00001 1.93777 A6 1.86256 0.00000 -0.00001 0.00004 0.00003 1.86259 A7 1.99113 -0.00001 -0.00014 0.00007 -0.00007 1.99106 A8 2.04499 0.00001 0.00008 0.00004 0.00011 2.04510 A9 2.24690 -0.00001 0.00006 -0.00011 -0.00004 2.24685 A10 1.95879 0.00001 0.00001 0.00013 0.00013 1.95892 A11 1.92791 0.00000 0.00003 -0.00008 -0.00005 1.92786 A12 1.92888 0.00000 0.00012 -0.00005 0.00007 1.92894 A13 1.84419 -0.00001 -0.00012 0.00001 -0.00011 1.84409 A14 1.91247 -0.00001 0.00002 0.00004 0.00006 1.91253 A15 1.88865 0.00000 -0.00007 -0.00005 -0.00012 1.88853 A16 1.61831 0.00001 0.00015 -0.00002 0.00013 1.61844 A17 1.97641 0.00000 -0.00008 0.00000 -0.00009 1.97633 A18 1.98895 0.00000 0.00010 -0.00001 0.00009 1.98904 A19 1.75498 0.00000 -0.00004 -0.00002 -0.00007 1.75492 A20 1.88721 0.00000 -0.00001 0.00002 0.00001 1.88722 A21 1.90244 -0.00001 -0.00019 -0.00006 -0.00026 1.90218 A22 1.95083 0.00000 0.00022 0.00009 0.00030 1.95113 D1 2.31605 0.00000 0.00057 -0.00041 0.00015 2.31620 D2 -0.84351 0.00000 0.00036 -0.00040 -0.00004 -0.84355 D3 -1.80054 0.00000 0.00043 -0.00037 0.00007 -1.80047 D4 1.32308 -0.00001 0.00023 -0.00035 -0.00012 1.32296 D5 0.18362 0.00000 0.00045 -0.00036 0.00009 0.18370 D6 -2.97595 -0.00001 0.00024 -0.00035 -0.00011 -2.97605 D7 1.27088 0.00000 0.00013 -0.00033 -0.00020 1.27068 D8 -2.95921 0.00000 0.00001 -0.00029 -0.00028 -2.95949 D9 -0.86967 0.00000 0.00002 -0.00044 -0.00042 -0.87009 D10 -0.88523 0.00000 0.00025 -0.00039 -0.00014 -0.88536 D11 1.16787 0.00000 0.00013 -0.00035 -0.00022 1.16765 D12 -3.02578 0.00000 0.00014 -0.00050 -0.00035 -3.02613 D13 -2.94247 0.00000 0.00029 -0.00042 -0.00013 -2.94261 D14 -0.88938 0.00000 0.00016 -0.00038 -0.00022 -0.88959 D15 1.20016 0.00000 0.00017 -0.00053 -0.00035 1.19981 D16 1.83112 -0.00001 -0.00082 0.00005 -0.00077 1.83035 D17 -2.28521 -0.00001 -0.00081 0.00006 -0.00075 -2.28597 D18 -0.19578 0.00000 -0.00054 0.00014 -0.00039 -0.19617 D19 -0.35063 -0.00001 -0.00092 0.00005 -0.00087 -0.35150 D20 1.81622 0.00000 -0.00091 0.00006 -0.00085 1.81537 D21 -2.37753 0.00000 -0.00063 0.00014 -0.00049 -2.37802 D22 -2.44200 0.00000 -0.00084 0.00004 -0.00080 -2.44280 D23 -0.27514 0.00000 -0.00084 0.00005 -0.00079 -0.27593 D24 1.81429 0.00000 -0.00056 0.00013 -0.00043 1.81386 D25 -0.82368 0.00001 -0.00020 0.00054 0.00034 -0.82333 D26 -2.92596 0.00000 -0.00016 0.00056 0.00040 -2.92556 D27 1.32612 0.00001 -0.00003 0.00059 0.00056 1.32669 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001416 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-5.180100D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5776 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5305 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5138 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2629 -DE/DX = 0.0002 ! ! R6 R(2,4) 1.2481 -DE/DX = 0.0 ! ! R7 R(5,6) 1.8407 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0936 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0944 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3596 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0239 -DE/DX = 0.0 ! ! R12 R(11,13) 1.022 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0619 -DE/DX = 0.0 ! ! A1 A(2,1,5) 115.4002 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.8208 -DE/DX = 0.0 ! ! A3 A(2,1,11) 104.4559 -DE/DX = 0.0 ! ! A4 A(5,1,10) 109.9646 -DE/DX = 0.0 ! ! A5 A(5,1,11) 111.0254 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.7167 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.0831 -DE/DX = 0.0 ! ! A8 A(1,2,4) 117.1694 -DE/DX = 0.0 ! ! A9 A(3,2,4) 128.7378 -DE/DX = 0.0 ! ! A10 A(1,5,6) 112.2303 -DE/DX = 0.0 ! ! A11 A(1,5,8) 110.4609 -DE/DX = 0.0 ! ! A12 A(1,5,9) 110.5164 -DE/DX = 0.0 ! ! A13 A(6,5,8) 105.6645 -DE/DX = 0.0 ! ! A14 A(6,5,9) 109.5763 -DE/DX = 0.0 ! ! A15 A(8,5,9) 108.2119 -DE/DX = 0.0 ! ! A16 A(5,6,7) 92.7225 -DE/DX = 0.0 ! ! A17 A(1,11,12) 113.2402 -DE/DX = 0.0 ! ! A18 A(1,11,13) 113.9585 -DE/DX = 0.0 ! ! A19 A(1,11,14) 100.5532 -DE/DX = 0.0 ! ! A20 A(12,11,13) 108.129 -DE/DX = 0.0 ! ! A21 A(12,11,14) 109.0018 -DE/DX = 0.0 ! ! A22 A(13,11,14) 111.7744 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 132.6999 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -48.3296 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -103.1634 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) 75.807 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 10.5204 -DE/DX = 0.0 ! ! D6 D(11,1,2,4) -170.5091 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 72.8162 -DE/DX = 0.0 ! ! D8 D(2,1,5,8) -169.55 -DE/DX = 0.0 ! ! D9 D(2,1,5,9) -49.8283 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -50.7198 -DE/DX = 0.0 ! ! D11 D(10,1,5,8) 66.9139 -DE/DX = 0.0 ! ! D12 D(10,1,5,9) -173.3643 -DE/DX = 0.0 ! ! D13 D(11,1,5,6) -168.5914 -DE/DX = 0.0 ! ! D14 D(11,1,5,8) -50.9576 -DE/DX = 0.0 ! ! D15 D(11,1,5,9) 68.7642 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) 104.9153 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -130.9331 -DE/DX = 0.0 ! ! D18 D(2,1,11,14) -11.2174 -DE/DX = 0.0 ! ! D19 D(5,1,11,12) -20.0898 -DE/DX = 0.0 ! ! D20 D(5,1,11,13) 104.0618 -DE/DX = 0.0 ! ! D21 D(5,1,11,14) -136.2224 -DE/DX = 0.0 ! ! D22 D(10,1,11,12) -139.9162 -DE/DX = 0.0 ! ! D23 D(10,1,11,13) -15.7646 -DE/DX = 0.0 ! ! D24 D(10,1,11,14) 103.9512 -DE/DX = 0.0 ! ! D25 D(1,5,6,7) -47.1933 -DE/DX = 0.0 ! ! D26 D(8,5,6,7) -167.6451 -DE/DX = 0.0 ! ! D27 D(9,5,6,7) 75.9812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025837 -0.081124 -0.123396 2 6 0 -0.011119 0.068855 1.446971 3 8 0 1.141768 0.011648 1.959342 4 8 0 -1.109502 0.245078 2.012986 5 6 0 -1.058660 -1.064281 -0.679317 6 16 0 -2.774764 -0.407812 -0.569194 7 1 0 -2.611918 -0.017811 0.723025 8 1 0 -0.879726 -1.246044 -1.742731 9 1 0 -0.998074 -2.022271 -0.153638 10 1 0 -0.171359 0.905209 -0.570336 11 7 0 1.381232 -0.515097 -0.474774 12 1 0 1.449205 -1.507472 -0.717520 13 1 0 1.806307 0.026818 -1.229839 14 1 0 1.872442 -0.351507 0.452333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577581 0.000000 3 O 2.389499 1.262911 0.000000 4 O 2.417616 1.248148 2.263975 0.000000 5 C 1.530480 2.627249 3.600282 2.994245 0.000000 6 S 2.803937 3.453964 4.680669 3.141181 1.840677 7 H 2.721811 2.701067 3.952152 1.997589 2.339717 8 H 2.169887 3.557757 4.401542 4.047426 1.093574 9 H 2.171223 2.812265 3.630487 3.138080 1.094419 10 H 1.092605 2.189679 2.986976 2.826560 2.162885 11 N 1.513816 2.443920 2.501944 3.601468 2.509285 12 H 2.136165 3.049979 3.093192 4.132079 2.547011 13 H 2.143040 3.235756 3.257717 4.366406 3.114740 14 H 2.002007 2.171132 1.713722 3.418120 3.221807 6 7 8 9 10 6 S 0.000000 7 H 1.359578 0.000000 8 H 2.381384 3.254074 0.000000 9 H 2.436348 2.718619 1.772499 0.000000 10 H 2.915775 2.912229 2.550330 3.070380 0.000000 11 N 4.158452 4.198483 2.693312 2.834748 2.106405 12 H 4.367284 4.559274 2.557992 2.563621 2.910142 13 H 4.648824 4.830775 3.016291 3.636142 2.262229 14 H 4.758488 4.504899 3.632208 3.376169 2.608124 11 12 13 14 11 N 0.000000 12 H 1.023892 0.000000 13 H 1.022001 1.656514 0.000000 14 H 1.061874 1.698217 1.725458 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.401827 0.564342 -0.352787 2 6 0 -1.054382 -0.833419 -0.022336 3 8 0 -2.304783 -0.790622 0.149740 4 8 0 -0.294134 -1.822580 0.015818 5 6 0 0.855430 0.907981 0.449452 6 16 0 2.314992 -0.076511 -0.087713 7 1 0 1.615088 -1.242021 -0.074652 8 1 0 1.132596 1.954664 0.296030 9 1 0 0.682218 0.753249 1.518943 10 1 0 -0.185142 0.608046 -1.422798 11 7 0 -1.504597 1.567707 -0.090495 12 1 0 -1.375522 2.091652 0.779663 13 1 0 -1.643642 2.239138 -0.848342 14 1 0 -2.337286 0.917688 0.017587 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4591540 1.4918297 1.0891732 ********************************************************************** 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) (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 -- -88.86913 -19.10676 -19.09893 -14.44116 -10.28610 Alpha occ. eigenvalues -- -10.25428 -10.23228 -7.93347 -5.89822 -5.89454 Alpha occ. eigenvalues -- -5.88829 -1.04129 -0.98850 -0.94812 -0.80624 Alpha occ. eigenvalues -- -0.71483 -0.64019 -0.58703 -0.55808 -0.52259 Alpha occ. eigenvalues -- -0.48871 -0.47128 -0.42356 -0.40913 -0.40342 Alpha occ. eigenvalues -- -0.38811 -0.37107 -0.34124 -0.25995 -0.25959 Alpha occ. eigenvalues -- -0.24330 -0.23789 Alpha virt. eigenvalues -- 0.01651 0.04774 0.06205 0.09246 0.09744 Alpha virt. eigenvalues -- 0.11269 0.13849 0.14889 0.16162 0.17406 Alpha virt. eigenvalues -- 0.22601 0.26358 0.32940 0.34990 0.36608 Alpha virt. eigenvalues -- 0.38301 0.39946 0.42265 0.50128 0.52805 Alpha virt. eigenvalues -- 0.55919 0.57884 0.59865 0.60415 0.66472 Alpha virt. eigenvalues -- 0.67345 0.68642 0.72164 0.75114 0.76761 Alpha virt. eigenvalues -- 0.77869 0.79647 0.82076 0.83121 0.84312 Alpha virt. eigenvalues -- 0.86043 0.88282 0.89466 0.90972 0.93709 Alpha virt. eigenvalues -- 0.96473 0.98243 0.99565 1.00291 1.10601 Alpha virt. eigenvalues -- 1.11299 1.13029 1.17904 1.22992 1.28642 Alpha virt. eigenvalues -- 1.34936 1.38468 1.44310 1.48942 1.55005 Alpha virt. eigenvalues -- 1.62456 1.67428 1.75227 1.77614 1.80816 Alpha virt. eigenvalues -- 1.82154 1.83994 1.86972 1.90333 1.92113 Alpha virt. eigenvalues -- 1.96553 2.01284 2.03891 2.07291 2.08459 Alpha virt. eigenvalues -- 2.10708 2.26648 2.28904 2.33180 2.35572 Alpha virt. eigenvalues -- 2.43833 2.50170 2.57585 2.63389 2.73434 Alpha virt. eigenvalues -- 2.84528 2.92224 2.98389 3.13754 3.76708 Alpha virt. eigenvalues -- 3.90185 3.93278 4.16111 4.30549 4.32525 Alpha virt. eigenvalues -- 4.56045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.470121 0.252635 -0.126624 -0.117474 0.317389 -0.038837 2 C 0.252635 4.281366 0.454616 0.503805 -0.027689 -0.007827 3 O -0.126624 0.454616 8.312683 -0.072929 0.001278 -0.000271 4 O -0.117474 0.503805 -0.072929 8.257604 0.008455 -0.031677 5 C 0.317389 -0.027689 0.001278 0.008455 5.226014 0.255949 6 S -0.038837 -0.007827 -0.000271 -0.031677 0.255949 15.807813 7 H -0.006329 0.001856 0.000373 0.041084 -0.023093 0.252953 8 H -0.027856 0.002293 -0.000087 -0.000027 0.372746 -0.039324 9 H -0.043341 -0.002341 0.000382 0.001073 0.370172 -0.041405 10 H 0.370327 -0.020667 0.000873 0.001001 -0.040161 0.006250 11 N 0.138342 -0.032958 -0.058052 0.001690 -0.039130 0.004816 12 H -0.019655 0.000901 0.001162 -0.000017 -0.001567 0.000107 13 H -0.013078 0.002143 0.000874 -0.000039 0.001195 -0.000121 14 H -0.052867 -0.006412 0.108411 0.002340 0.004630 -0.000069 7 8 9 10 11 12 1 C -0.006329 -0.027856 -0.043341 0.370327 0.138342 -0.019655 2 C 0.001856 0.002293 -0.002341 -0.020667 -0.032958 0.000901 3 O 0.000373 -0.000087 0.000382 0.000873 -0.058052 0.001162 4 O 0.041084 -0.000027 0.001073 0.001001 0.001690 -0.000017 5 C -0.023093 0.372746 0.370172 -0.040161 -0.039130 -0.001567 6 S 0.252953 -0.039324 -0.041405 0.006250 0.004816 0.000107 7 H 0.576764 0.002971 -0.002631 -0.000997 0.000192 -0.000007 8 H 0.002971 0.518446 -0.032167 -0.003088 -0.004936 0.000745 9 H -0.002631 -0.032167 0.538939 0.004785 -0.001033 0.003490 10 H -0.000997 -0.003088 0.004785 0.495693 -0.034334 0.003102 11 N 0.000192 -0.004936 -0.001033 -0.034334 6.975215 0.296956 12 H -0.000007 0.000745 0.003490 0.003102 0.296956 0.311933 13 H -0.000005 0.000312 -0.000065 -0.004249 0.297633 -0.013399 14 H -0.000057 -0.000134 0.000018 0.002612 0.195644 -0.005379 13 14 1 C -0.013078 -0.052867 2 C 0.002143 -0.006412 3 O 0.000874 0.108411 4 O -0.000039 0.002340 5 C 0.001195 0.004630 6 S -0.000121 -0.000069 7 H -0.000005 -0.000057 8 H 0.000312 -0.000134 9 H -0.000065 0.000018 10 H -0.004249 0.002612 11 N 0.297633 0.195644 12 H -0.013399 -0.005379 13 H 0.306836 -0.004719 14 H -0.004719 0.337659 Mulliken charges: 1 1 C -0.102754 2 C 0.598279 3 O -0.622689 4 O -0.594889 5 C -0.426188 6 S -0.168357 7 H 0.156927 8 H 0.210107 9 H 0.204123 10 H 0.218853 11 N -0.740045 12 H 0.421628 13 H 0.426682 14 H 0.418323 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116098 2 C 0.598279 3 O -0.622689 4 O -0.594889 5 C -0.011958 6 S -0.011430 11 N 0.526588 Electronic spatial extent (au): = 1024.3453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4816 Y= 11.3358 Z= -0.4611 Tot= 11.6134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1630 YY= -43.6317 ZZ= -46.4960 XY= -14.7138 XZ= 2.1372 YZ= 0.7097 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3995 YY= 6.1319 ZZ= 3.2675 XY= -14.7138 XZ= 2.1372 YZ= 0.7097 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7997 YYY= 46.7120 ZZZ= 0.5254 XYY= -11.8793 XXY= 25.2512 XXZ= -4.3518 XZZ= -12.1964 YZZ= 6.1744 YYZ= -2.1236 XYZ= 1.8648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -938.7603 YYYY= -334.8602 ZZZZ= -77.6647 XXXY= -68.5938 XXXZ= 2.4859 YYYX= -54.4519 YYYZ= -2.9053 ZZZX= 3.8449 ZZZY= -1.2605 XXYY= -171.2336 XXZZ= -159.5355 YYZZ= -64.1095 XXYZ= 2.6855 YYXZ= 4.5164 ZZXY= -9.7029 N-N= 3.797612288014D+02 E-N=-2.463383998853D+03 KE= 7.176921707237D+02 B after Tr= 0.178387 0.052695 0.174279 Rot= 0.998673 -0.047579 0.019671 0.001041 Ang= -5.90 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 S,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=1.57758093 B2=1.26291146 B3=1.24814793 B4=1.53048036 B5=1.84067704 B6=1.35957758 B7=1.09357401 B8=1.09441934 B9=1.09260523 B10=1.51381629 B11=1.02389168 B12=1.02200054 B13=1.06187386 A1=114.08309781 A2=117.16942834 A3=115.40022346 A4=112.23025933 A5=92.72245893 A6=110.46085594 A7=110.51644543 A8=108.820766 A9=104.45592767 A10=113.24020582 A11=113.95852135 A12=100.55321949 D1=178.97046984 D2=132.69990596 D3=72.81619284 D4=-47.19331862 D5=-169.55004648 D6=-49.82825977 D7=-103.1634346 D8=10.52038095 D9=104.91529136 D10=-130.93310878 D11=-11.21735666 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C3H7N1O2S1\BESSELMAN\23-Jun- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conne ctivity\\C3H7O3N L-cysteine zwitterion\\0,1\C,-0.0376990005,-0.1069399 872,-0.1777501274\C,-0.0229816423,0.0430389691,1.3926164907\O,1.129905 2971,-0.0141676453,1.9049879028\O,-1.1213646754,0.2192620925,1.9586318 521\C,-1.0705222567,-1.090096938,-0.7336715878\S,-2.7866263009,-0.4336 277242,-0.6235486927\H,-2.6237801423,-0.0436265313,0.6686708651\H,-0.8 915885076,-1.2718593169,-1.7970855511\H,-1.0099362015,-2.0480866834,-0 .2079923407\H,-0.1832213174,0.8793936596,-0.624690139\N,1.3693691105,- 0.5409130247,-0.5291281299\H,1.437342808,-1.5332880577,-0.7718739668\H ,1.7944449267,0.0010020205,-1.2841935197\H,1.8605798098,-0.3773226825, 0.3979783034\\Version=EM64L-G09RevD.01\State=1-A\HF=-721.9315764\RMSD= 4.765e-09\RMSF=4.492e-05\Dipole=2.7157542,-1.0190595,-3.5302179\Quadru pole=3.1643757,2.4984752,-5.662851,-2.3333439,-11.3821939,-1.0354642\P G=C01 [X(C3H7N1O2S1)]\\@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 17 minutes 39.8 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:04:45 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-13362/385230/Gau-13228.chk" ----------------------------- C3H7O3N L-cysteine zwitterion ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0258365872,-0.0811243263,-0.1233956766 C,0,-0.0111192289,0.06885463,1.4469709415 O,0,1.1417677105,0.0116480156,1.9593423536 O,0,-1.1095022621,0.2450777533,2.0129863029 C,0,-1.0586598433,-1.0642812772,-0.679317137 S,0,-2.7747638875,-0.4078120633,-0.5691942419 H,0,-2.6119177289,-0.0178108704,0.7230253159 H,0,-0.8797260942,-1.246043656,-1.7427311004 H,0,-0.9980737882,-2.0222710225,-0.1536378899 H,0,-0.1713589041,0.9052093205,-0.5703356882 N,0,1.3812315239,-0.5150973639,-0.4747736791 H,0,1.4492052214,-1.5074723969,-0.717519516 H,0,1.8063073401,0.0268176813,-1.2298390689 H,0,1.8724422232,-0.3515070217,0.4523327542 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5776 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5305 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0926 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5138 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2629 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.2481 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.8407 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0936 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3596 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.0239 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.022 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0619 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 115.4002 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 108.8208 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 104.4559 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 109.9646 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 111.0254 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.7167 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.0831 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 117.1694 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 128.7378 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 112.2303 calculate D2E/DX2 analytically ! ! A11 A(1,5,8) 110.4609 calculate D2E/DX2 analytically ! ! A12 A(1,5,9) 110.5164 calculate D2E/DX2 analytically ! ! A13 A(6,5,8) 105.6645 calculate D2E/DX2 analytically ! ! A14 A(6,5,9) 109.5763 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 108.2119 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 92.7225 calculate D2E/DX2 analytically ! ! A17 A(1,11,12) 113.2402 calculate D2E/DX2 analytically ! ! A18 A(1,11,13) 113.9585 calculate D2E/DX2 analytically ! ! A19 A(1,11,14) 100.5532 calculate D2E/DX2 analytically ! ! A20 A(12,11,13) 108.129 calculate D2E/DX2 analytically ! ! A21 A(12,11,14) 109.0018 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 111.7744 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 132.6999 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -48.3296 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -103.1634 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,4) 75.807 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 10.5204 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,4) -170.5091 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 72.8162 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,8) -169.55 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,9) -49.8283 calculate D2E/DX2 analytically ! ! D10 D(10,1,5,6) -50.7198 calculate D2E/DX2 analytically ! ! D11 D(10,1,5,8) 66.9139 calculate D2E/DX2 analytically ! ! D12 D(10,1,5,9) -173.3643 calculate D2E/DX2 analytically ! ! D13 D(11,1,5,6) -168.5914 calculate D2E/DX2 analytically ! ! D14 D(11,1,5,8) -50.9576 calculate D2E/DX2 analytically ! ! D15 D(11,1,5,9) 68.7642 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,12) 104.9153 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,13) -130.9331 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,14) -11.2174 calculate D2E/DX2 analytically ! ! D19 D(5,1,11,12) -20.0898 calculate D2E/DX2 analytically ! ! D20 D(5,1,11,13) 104.0618 calculate D2E/DX2 analytically ! ! D21 D(5,1,11,14) -136.2224 calculate D2E/DX2 analytically ! ! D22 D(10,1,11,12) -139.9162 calculate D2E/DX2 analytically ! ! D23 D(10,1,11,13) -15.7646 calculate D2E/DX2 analytically ! ! D24 D(10,1,11,14) 103.9512 calculate D2E/DX2 analytically ! ! D25 D(1,5,6,7) -47.1933 calculate D2E/DX2 analytically ! ! D26 D(8,5,6,7) -167.6451 calculate D2E/DX2 analytically ! ! D27 D(9,5,6,7) 75.9812 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 -0.025837 -0.081124 -0.123396 2 6 0 -0.011119 0.068855 1.446971 3 8 0 1.141768 0.011648 1.959342 4 8 0 -1.109502 0.245078 2.012986 5 6 0 -1.058660 -1.064281 -0.679317 6 16 0 -2.774764 -0.407812 -0.569194 7 1 0 -2.611918 -0.017811 0.723025 8 1 0 -0.879726 -1.246044 -1.742731 9 1 0 -0.998074 -2.022271 -0.153638 10 1 0 -0.171359 0.905209 -0.570336 11 7 0 1.381232 -0.515097 -0.474774 12 1 0 1.449205 -1.507472 -0.717520 13 1 0 1.806307 0.026818 -1.229839 14 1 0 1.872442 -0.351507 0.452333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577581 0.000000 3 O 2.389499 1.262911 0.000000 4 O 2.417616 1.248148 2.263975 0.000000 5 C 1.530480 2.627249 3.600282 2.994245 0.000000 6 S 2.803937 3.453964 4.680669 3.141181 1.840677 7 H 2.721811 2.701067 3.952152 1.997589 2.339717 8 H 2.169887 3.557757 4.401542 4.047426 1.093574 9 H 2.171223 2.812265 3.630487 3.138080 1.094419 10 H 1.092605 2.189679 2.986976 2.826560 2.162885 11 N 1.513816 2.443920 2.501944 3.601468 2.509285 12 H 2.136165 3.049979 3.093192 4.132079 2.547011 13 H 2.143040 3.235756 3.257717 4.366406 3.114740 14 H 2.002007 2.171132 1.713722 3.418120 3.221807 6 7 8 9 10 6 S 0.000000 7 H 1.359578 0.000000 8 H 2.381384 3.254074 0.000000 9 H 2.436348 2.718619 1.772499 0.000000 10 H 2.915775 2.912229 2.550330 3.070380 0.000000 11 N 4.158452 4.198483 2.693312 2.834748 2.106405 12 H 4.367284 4.559274 2.557992 2.563621 2.910142 13 H 4.648824 4.830775 3.016291 3.636142 2.262229 14 H 4.758488 4.504899 3.632208 3.376169 2.608124 11 12 13 14 11 N 0.000000 12 H 1.023892 0.000000 13 H 1.022001 1.656514 0.000000 14 H 1.061874 1.698217 1.725458 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] 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 -0.401827 0.564342 -0.352787 2 6 0 -1.054382 -0.833419 -0.022336 3 8 0 -2.304783 -0.790622 0.149740 4 8 0 -0.294134 -1.822580 0.015818 5 6 0 0.855430 0.907981 0.449452 6 16 0 2.314992 -0.076511 -0.087713 7 1 0 1.615088 -1.242021 -0.074652 8 1 0 1.132596 1.954664 0.296030 9 1 0 0.682218 0.753249 1.518943 10 1 0 -0.185142 0.608046 -1.422798 11 7 0 -1.504597 1.567707 -0.090495 12 1 0 -1.375522 2.091652 0.779663 13 1 0 -1.643642 2.239138 -0.848342 14 1 0 -2.337286 0.917688 0.017587 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4591540 1.4918297 1.0891732 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.7612288014 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 -0.401827 0.564342 -0.352787 2 C 2 1.9255 1.100 -1.054382 -0.833419 -0.022336 3 O 3 1.7500 1.100 -2.304783 -0.790622 0.149740 4 O 4 1.7500 1.100 -0.294134 -1.822580 0.015818 5 C 5 1.9255 1.100 0.855430 0.907981 0.449452 6 S 6 2.0175 1.100 2.314992 -0.076511 -0.087713 7 H 7 1.4430 1.100 1.615088 -1.242021 -0.074652 8 H 8 1.4430 1.100 1.132596 1.954664 0.296030 9 H 9 1.4430 1.100 0.682218 0.753249 1.518943 10 H 10 1.4430 1.100 -0.185142 0.608046 -1.422798 11 N 11 1.8300 1.100 -1.504597 1.567707 -0.090495 12 H 12 1.4430 1.100 -1.375522 2.091652 0.779663 13 H 13 1.4430 1.100 -1.643642 2.239138 -0.848342 14 H 14 1.4430 1.100 -2.337286 0.917688 0.017587 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.96D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385230/Gau-13228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4938267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 525. Iteration 1 A*A^-1 deviation from orthogonality is 4.79D-15 for 1222 891. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-09 for 976 875. Iteration 2 A*A^-1 deviation from unit magnitude is 6.44D-15 for 171. Iteration 2 A*A^-1 deviation from orthogonality is 5.63D-15 for 870 42. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 141. Iteration 2 A^-1*A deviation from orthogonality is 7.37D-16 for 892 134. Error on total polarization charges = 0.00814 SCF Done: E(RB3LYP) = -721.931576351 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 123 NOA= 32 NOB= 32 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. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.47D-15 2.22D-09 XBig12= 5.93D+01 3.05D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.47D-15 2.22D-09 XBig12= 1.66D+01 1.42D+00. 42 vectors produced by pass 2 Test12= 6.47D-15 2.22D-09 XBig12= 9.21D-02 3.81D-02. 42 vectors produced by pass 3 Test12= 6.47D-15 2.22D-09 XBig12= 2.55D-04 2.49D-03. 42 vectors produced by pass 4 Test12= 6.47D-15 2.22D-09 XBig12= 4.01D-07 1.13D-04. 23 vectors produced by pass 5 Test12= 6.47D-15 2.22D-09 XBig12= 3.74D-10 2.73D-06. 4 vectors produced by pass 6 Test12= 6.47D-15 2.22D-09 XBig12= 4.20D-13 1.20D-07. 1 vectors produced by pass 7 Test12= 6.47D-15 2.22D-09 XBig12= 4.69D-16 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 238 with 45 vectors. Isotropic polarizability for W= 0.000000 74.30 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) (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 -- -88.86913 -19.10676 -19.09893 -14.44116 -10.28610 Alpha occ. eigenvalues -- -10.25428 -10.23228 -7.93347 -5.89822 -5.89454 Alpha occ. eigenvalues -- -5.88829 -1.04129 -0.98850 -0.94812 -0.80624 Alpha occ. eigenvalues -- -0.71483 -0.64019 -0.58703 -0.55808 -0.52259 Alpha occ. eigenvalues -- -0.48871 -0.47128 -0.42356 -0.40913 -0.40342 Alpha occ. eigenvalues -- -0.38811 -0.37107 -0.34124 -0.25995 -0.25959 Alpha occ. eigenvalues -- -0.24330 -0.23789 Alpha virt. eigenvalues -- 0.01651 0.04774 0.06205 0.09246 0.09744 Alpha virt. eigenvalues -- 0.11269 0.13849 0.14889 0.16162 0.17406 Alpha virt. eigenvalues -- 0.22601 0.26358 0.32940 0.34990 0.36608 Alpha virt. eigenvalues -- 0.38301 0.39946 0.42265 0.50128 0.52805 Alpha virt. eigenvalues -- 0.55919 0.57884 0.59865 0.60415 0.66472 Alpha virt. eigenvalues -- 0.67345 0.68642 0.72164 0.75114 0.76761 Alpha virt. eigenvalues -- 0.77869 0.79647 0.82076 0.83121 0.84312 Alpha virt. eigenvalues -- 0.86043 0.88282 0.89466 0.90972 0.93709 Alpha virt. eigenvalues -- 0.96473 0.98243 0.99565 1.00291 1.10601 Alpha virt. eigenvalues -- 1.11299 1.13029 1.17904 1.22992 1.28642 Alpha virt. eigenvalues -- 1.34936 1.38468 1.44310 1.48942 1.55005 Alpha virt. eigenvalues -- 1.62456 1.67428 1.75227 1.77614 1.80816 Alpha virt. eigenvalues -- 1.82154 1.83994 1.86972 1.90333 1.92113 Alpha virt. eigenvalues -- 1.96553 2.01284 2.03891 2.07291 2.08459 Alpha virt. eigenvalues -- 2.10708 2.26648 2.28904 2.33180 2.35572 Alpha virt. eigenvalues -- 2.43833 2.50170 2.57585 2.63389 2.73434 Alpha virt. eigenvalues -- 2.84528 2.92224 2.98389 3.13754 3.76708 Alpha virt. eigenvalues -- 3.90185 3.93278 4.16111 4.30549 4.32525 Alpha virt. eigenvalues -- 4.56045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.470121 0.252635 -0.126624 -0.117474 0.317389 -0.038837 2 C 0.252635 4.281366 0.454616 0.503805 -0.027689 -0.007827 3 O -0.126624 0.454616 8.312683 -0.072929 0.001278 -0.000271 4 O -0.117474 0.503805 -0.072929 8.257604 0.008455 -0.031677 5 C 0.317389 -0.027689 0.001278 0.008455 5.226014 0.255949 6 S -0.038837 -0.007827 -0.000271 -0.031677 0.255949 15.807812 7 H -0.006329 0.001856 0.000373 0.041084 -0.023093 0.252953 8 H -0.027856 0.002293 -0.000087 -0.000027 0.372746 -0.039324 9 H -0.043341 -0.002341 0.000382 0.001073 0.370172 -0.041405 10 H 0.370328 -0.020667 0.000873 0.001001 -0.040161 0.006250 11 N 0.138342 -0.032958 -0.058052 0.001690 -0.039130 0.004816 12 H -0.019655 0.000901 0.001162 -0.000017 -0.001567 0.000107 13 H -0.013078 0.002143 0.000874 -0.000039 0.001195 -0.000121 14 H -0.052867 -0.006412 0.108411 0.002340 0.004630 -0.000069 7 8 9 10 11 12 1 C -0.006329 -0.027856 -0.043341 0.370328 0.138342 -0.019655 2 C 0.001856 0.002293 -0.002341 -0.020667 -0.032958 0.000901 3 O 0.000373 -0.000087 0.000382 0.000873 -0.058052 0.001162 4 O 0.041084 -0.000027 0.001073 0.001001 0.001690 -0.000017 5 C -0.023093 0.372746 0.370172 -0.040161 -0.039130 -0.001567 6 S 0.252953 -0.039324 -0.041405 0.006250 0.004816 0.000107 7 H 0.576764 0.002971 -0.002631 -0.000997 0.000192 -0.000007 8 H 0.002971 0.518446 -0.032167 -0.003088 -0.004936 0.000745 9 H -0.002631 -0.032167 0.538939 0.004785 -0.001033 0.003490 10 H -0.000997 -0.003088 0.004785 0.495693 -0.034334 0.003102 11 N 0.000192 -0.004936 -0.001033 -0.034334 6.975215 0.296956 12 H -0.000007 0.000745 0.003490 0.003102 0.296956 0.311933 13 H -0.000005 0.000312 -0.000065 -0.004249 0.297633 -0.013399 14 H -0.000057 -0.000134 0.000018 0.002612 0.195644 -0.005379 13 14 1 C -0.013078 -0.052867 2 C 0.002143 -0.006412 3 O 0.000874 0.108411 4 O -0.000039 0.002340 5 C 0.001195 0.004630 6 S -0.000121 -0.000069 7 H -0.000005 -0.000057 8 H 0.000312 -0.000134 9 H -0.000065 0.000018 10 H -0.004249 0.002612 11 N 0.297633 0.195644 12 H -0.013399 -0.005379 13 H 0.306836 -0.004719 14 H -0.004719 0.337659 Mulliken charges: 1 1 C -0.102754 2 C 0.598280 3 O -0.622689 4 O -0.594890 5 C -0.426188 6 S -0.168357 7 H 0.156927 8 H 0.210107 9 H 0.204123 10 H 0.218852 11 N -0.740045 12 H 0.421628 13 H 0.426682 14 H 0.418323 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116098 2 C 0.598280 3 O -0.622689 4 O -0.594890 5 C -0.011958 6 S -0.011429 11 N 0.526588 APT charges: 1 1 C 0.253469 2 C 1.352576 3 O -1.123464 4 O -1.101044 5 C 0.192745 6 S -0.294478 7 H 0.286877 8 H -0.011878 9 H -0.048846 10 H 0.006333 11 N -0.531391 12 H 0.283264 13 H 0.265488 14 H 0.470350 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.259802 2 C 1.352576 3 O -1.123464 4 O -1.101044 5 C 0.132021 6 S -0.007601 11 N 0.487711 Electronic spatial extent (au): = 1024.3453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4816 Y= 11.3358 Z= -0.4611 Tot= 11.6134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1630 YY= -43.6317 ZZ= -46.4960 XY= -14.7138 XZ= 2.1372 YZ= 0.7097 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3995 YY= 6.1319 ZZ= 3.2675 XY= -14.7138 XZ= 2.1372 YZ= 0.7097 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7997 YYY= 46.7120 ZZZ= 0.5254 XYY= -11.8793 XXY= 25.2512 XXZ= -4.3518 XZZ= -12.1964 YZZ= 6.1744 YYZ= -2.1236 XYZ= 1.8648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -938.7603 YYYY= -334.8602 ZZZZ= -77.6647 XXXY= -68.5938 XXXZ= 2.4858 YYYX= -54.4519 YYYZ= -2.9053 ZZZX= 3.8449 ZZZY= -1.2605 XXYY= -171.2336 XXZZ= -159.5355 YYZZ= -64.1095 XXYZ= 2.6855 YYXZ= 4.5164 ZZXY= -9.7029 N-N= 3.797612288014D+02 E-N=-2.463383998900D+03 KE= 7.176921717932D+02 Exact polarizability: 93.142 -8.317 76.621 -3.416 1.083 53.131 Approx polarizability: 106.741 -11.063 92.619 -5.389 1.582 62.292 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 --- -9.0681 -5.9949 -0.0021 0.0022 0.0040 17.8597 Low frequencies --- 56.3600 128.8248 196.0075 Diagonal vibrational polarizability: 111.2697028 41.1687656 58.6763511 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 -- 56.0248 128.7842 195.9913 Red. masses -- 7.2353 3.6468 3.8275 Frc consts -- 0.0134 0.0356 0.0866 IR Inten -- 7.0511 35.3351 30.4630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.10 -0.03 0.09 -0.02 0.05 0.07 0.06 2 6 0.03 0.00 -0.03 0.08 0.03 -0.02 0.10 0.05 0.01 3 8 0.09 0.03 0.41 0.07 -0.07 -0.07 0.11 -0.03 0.01 4 8 0.00 -0.03 -0.40 0.13 0.07 0.01 0.16 0.08 0.03 5 6 -0.04 0.05 -0.05 0.04 0.19 -0.17 -0.03 -0.05 0.23 6 16 -0.02 -0.03 0.14 -0.09 -0.14 0.05 -0.15 -0.07 -0.07 7 1 -0.11 0.02 -0.04 -0.36 0.00 0.14 -0.36 0.04 -0.31 8 1 -0.01 0.03 -0.14 0.12 0.12 -0.46 0.01 -0.03 0.47 9 1 -0.11 0.16 -0.05 0.05 0.49 -0.12 -0.07 -0.30 0.18 10 1 0.03 -0.02 -0.09 -0.16 0.12 -0.05 0.22 0.07 0.10 11 7 -0.02 0.00 -0.12 -0.07 0.00 0.13 -0.02 0.04 -0.14 12 1 0.14 0.29 -0.32 -0.06 -0.11 0.20 -0.10 0.20 -0.22 13 1 -0.27 -0.26 -0.31 -0.11 0.10 0.23 -0.03 -0.10 -0.26 14 1 0.05 -0.04 0.26 -0.04 -0.04 0.07 0.00 0.02 -0.09 4 5 6 A A A Frequencies -- 290.4310 301.8152 353.0783 Red. masses -- 4.2455 1.1660 3.0469 Frc consts -- 0.2110 0.0626 0.2238 IR Inten -- 3.5381 9.6727 30.3547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 -0.20 0.00 -0.02 -0.01 0.00 0.08 0.09 2 6 -0.04 0.07 -0.08 0.00 -0.01 0.02 0.01 0.07 0.03 3 8 -0.02 -0.05 0.08 0.01 -0.01 0.06 -0.01 0.08 0.02 4 8 0.14 0.21 0.07 0.01 -0.01 -0.03 -0.04 0.06 -0.03 5 6 -0.12 -0.24 -0.08 -0.02 0.01 -0.01 0.08 0.03 0.05 6 16 0.09 -0.04 0.04 -0.03 0.01 0.00 0.11 -0.06 -0.02 7 1 0.26 -0.13 -0.01 -0.06 0.02 -0.05 0.10 -0.05 0.01 8 1 -0.08 -0.20 0.24 -0.03 0.01 -0.01 0.14 0.01 0.05 9 1 -0.26 -0.50 -0.14 -0.03 0.01 -0.01 0.15 0.02 0.06 10 1 -0.19 0.14 -0.21 0.00 -0.04 -0.01 0.02 0.07 0.09 11 7 -0.06 0.06 0.04 0.05 0.02 -0.04 -0.24 -0.12 -0.07 12 1 0.06 -0.08 0.11 -0.20 -0.41 0.26 -0.62 -0.27 0.07 13 1 -0.12 0.19 0.16 0.46 0.40 0.22 -0.13 -0.01 0.00 14 1 -0.09 0.11 0.05 -0.08 0.14 -0.51 -0.12 -0.40 -0.37 7 8 9 A A A Frequencies -- 362.5277 413.2606 528.7489 Red. masses -- 4.2492 1.0926 5.3518 Frc consts -- 0.3290 0.1099 0.8816 IR Inten -- 59.8983 64.9801 51.7817 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.20 0.00 -0.01 -0.02 0.03 -0.20 0.08 2 6 0.13 0.02 -0.12 -0.01 0.00 0.00 -0.07 0.12 0.08 3 8 0.14 0.24 0.03 -0.01 0.00 0.00 -0.12 0.10 -0.03 4 8 -0.07 -0.10 0.10 -0.02 -0.01 0.03 0.11 0.29 -0.09 5 6 -0.06 -0.04 -0.01 0.00 0.02 -0.01 0.01 -0.06 -0.02 6 16 -0.09 0.03 0.01 0.03 0.00 0.03 -0.07 0.03 0.01 7 1 0.01 -0.02 0.10 -0.30 0.16 -0.93 -0.03 0.02 -0.01 8 1 -0.04 -0.01 0.20 -0.03 0.03 -0.02 -0.11 -0.07 -0.29 9 1 -0.21 -0.22 -0.06 -0.03 0.02 -0.02 0.08 0.19 0.03 10 1 0.10 0.21 -0.19 -0.02 -0.01 -0.02 0.06 -0.42 0.08 11 7 0.00 -0.18 0.08 0.00 -0.02 0.01 0.16 -0.29 0.01 12 1 0.01 -0.39 0.20 0.03 -0.02 0.01 0.19 -0.25 -0.02 13 1 -0.18 -0.02 0.26 -0.03 -0.02 0.02 0.12 -0.33 -0.01 14 1 0.13 -0.47 0.05 0.01 -0.02 0.03 0.14 -0.33 0.07 10 11 12 A A A Frequencies -- 606.0734 737.5989 744.4000 Red. masses -- 4.9946 3.5146 2.1717 Frc consts -- 1.0809 1.1266 0.7090 IR Inten -- 2.3488 38.8952 24.3743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.14 0.15 0.08 0.10 0.01 0.01 0.05 -0.07 2 6 0.15 -0.01 0.19 0.03 0.06 0.08 0.04 0.07 0.25 3 8 0.13 0.24 -0.11 0.02 -0.10 -0.01 0.01 -0.05 -0.06 4 8 0.11 -0.10 -0.06 -0.08 0.01 -0.01 -0.05 -0.01 -0.06 5 6 -0.14 -0.15 -0.12 0.23 -0.21 -0.13 -0.01 0.06 -0.06 6 16 0.00 0.00 0.02 -0.11 0.07 0.05 0.02 -0.01 0.00 7 1 0.27 -0.14 -0.27 0.44 -0.22 -0.32 -0.32 0.17 0.19 8 1 -0.15 -0.17 -0.27 0.48 -0.28 -0.14 -0.07 0.15 0.52 9 1 -0.06 0.02 -0.08 0.19 -0.06 -0.11 -0.15 -0.49 -0.16 10 1 -0.36 -0.32 0.10 -0.05 0.05 -0.02 -0.21 -0.22 -0.12 11 7 -0.10 0.10 0.02 -0.03 0.03 -0.01 0.03 -0.03 -0.01 12 1 -0.12 0.21 -0.04 -0.21 0.04 0.01 0.11 -0.09 0.01 13 1 0.13 0.00 -0.12 -0.11 0.00 -0.03 -0.08 0.02 0.05 14 1 -0.13 0.16 -0.04 0.07 -0.15 -0.08 0.04 -0.06 0.04 13 14 15 A A A Frequencies -- 821.8357 855.2723 934.0659 Red. masses -- 3.9126 2.1419 2.6648 Frc consts -- 1.5570 0.9231 1.3699 IR Inten -- 81.4216 53.4719 13.0254 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 0.04 0.11 -0.08 -0.10 0.20 0.16 2 6 -0.12 -0.22 -0.01 -0.03 -0.11 0.14 -0.01 -0.05 -0.08 3 8 -0.16 0.15 0.01 -0.10 0.03 -0.02 -0.02 0.01 0.02 4 8 0.21 -0.06 -0.01 0.09 -0.03 -0.03 0.02 -0.02 0.02 5 6 0.23 -0.01 -0.07 -0.09 0.07 0.07 -0.07 0.02 -0.14 6 16 -0.03 0.03 0.03 -0.01 -0.02 -0.01 0.00 -0.01 0.01 7 1 -0.47 0.27 0.17 0.64 -0.34 -0.26 0.12 -0.06 -0.05 8 1 0.12 0.08 0.38 0.24 -0.03 -0.05 -0.01 0.06 0.23 9 1 0.22 -0.42 -0.12 -0.21 0.23 0.08 -0.02 -0.30 -0.18 10 1 -0.11 -0.01 -0.06 0.09 0.06 -0.07 -0.23 0.29 0.13 11 7 -0.08 0.04 0.00 0.04 0.01 -0.02 0.15 -0.09 0.00 12 1 -0.09 0.03 0.01 0.05 -0.11 0.05 -0.28 0.17 -0.09 13 1 -0.11 0.05 0.01 -0.21 0.10 0.11 0.36 -0.34 -0.25 14 1 -0.04 0.03 -0.01 0.13 -0.16 0.03 0.14 -0.19 -0.18 16 17 18 A A A Frequencies -- 1013.2453 1046.1935 1101.1029 Red. masses -- 1.6258 2.1914 1.3513 Frc consts -- 0.9834 1.4132 0.9653 IR Inten -- 55.3395 39.3826 52.7349 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.01 0.19 -0.16 0.02 0.03 0.00 -0.10 2 6 -0.01 -0.01 0.05 -0.01 0.00 -0.04 0.00 0.01 0.06 3 8 -0.04 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.01 4 8 0.01 -0.01 -0.01 -0.02 0.05 0.00 0.01 -0.01 -0.01 5 6 -0.10 -0.11 -0.04 -0.03 0.13 -0.08 0.02 -0.02 0.04 6 16 0.02 0.01 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.01 7 1 -0.39 0.22 0.15 0.46 -0.25 -0.17 -0.11 0.06 0.05 8 1 -0.32 -0.09 -0.29 -0.14 0.21 0.33 0.18 -0.08 -0.07 9 1 -0.10 0.13 -0.01 -0.16 -0.33 -0.17 -0.26 0.19 0.03 10 1 0.24 0.19 0.04 0.02 -0.12 -0.02 -0.08 0.35 -0.11 11 7 0.03 0.07 0.03 -0.05 0.06 0.07 -0.04 -0.06 0.07 12 1 -0.42 0.10 0.08 -0.35 0.24 0.01 -0.11 0.28 -0.12 13 1 -0.21 -0.04 -0.03 0.12 -0.14 -0.13 0.54 -0.27 -0.21 14 1 0.24 -0.31 -0.13 -0.01 0.01 -0.11 -0.24 0.28 -0.10 19 20 21 A A A Frequencies -- 1153.6369 1229.5215 1318.3226 Red. masses -- 1.2749 1.4609 1.4573 Frc consts -- 0.9997 1.3012 1.4923 IR Inten -- 53.1342 6.2157 108.4943 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.03 0.11 0.06 0.10 -0.04 -0.07 -0.03 2 6 0.00 0.00 0.04 -0.02 -0.01 -0.05 -0.05 -0.07 0.03 3 8 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.07 0.01 -0.01 4 8 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.03 0.05 -0.01 5 6 -0.05 -0.01 -0.08 -0.07 -0.03 -0.06 -0.10 0.04 -0.01 6 16 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 7 1 0.06 -0.04 -0.03 -0.17 0.09 0.07 -0.13 0.09 0.03 8 1 -0.19 0.03 -0.04 0.53 -0.17 0.05 0.75 -0.18 0.05 9 1 0.37 -0.20 -0.05 -0.54 0.08 -0.11 0.40 -0.15 0.03 10 1 0.55 0.37 0.15 0.04 -0.41 0.07 0.24 0.10 0.03 11 7 -0.06 -0.05 -0.02 -0.05 -0.02 -0.02 0.03 0.01 0.02 12 1 0.36 -0.09 -0.06 0.25 -0.06 -0.03 -0.23 0.03 0.05 13 1 0.13 0.09 0.06 0.05 0.11 0.08 -0.14 -0.08 -0.03 14 1 -0.21 0.26 0.11 -0.11 0.12 0.10 0.05 0.01 -0.08 22 23 24 A A A Frequencies -- 1336.6386 1372.0342 1395.3901 Red. masses -- 1.3760 2.0653 1.5121 Frc consts -- 1.4484 2.2907 1.7347 IR Inten -- 19.9432 98.6136 85.4411 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.06 0.14 0.08 0.02 -0.06 0.08 -0.04 2 6 0.04 0.04 -0.03 -0.12 -0.13 0.02 -0.08 -0.08 0.02 3 8 -0.06 -0.01 0.01 0.12 0.02 -0.02 0.08 0.01 -0.01 4 8 0.02 -0.04 0.00 -0.04 0.07 0.00 -0.02 0.04 0.00 5 6 -0.07 0.00 0.03 -0.04 -0.03 0.03 0.06 -0.02 -0.01 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.01 0.00 0.01 0.00 0.00 0.05 -0.03 -0.01 8 1 0.03 -0.05 -0.11 -0.28 0.01 -0.14 -0.29 0.10 0.08 9 1 0.59 -0.10 0.11 0.33 0.01 0.09 -0.19 0.13 -0.02 10 1 -0.04 -0.63 -0.12 -0.73 -0.03 -0.16 0.62 -0.53 0.06 11 7 -0.04 0.01 0.05 0.00 -0.05 -0.03 0.01 -0.02 0.05 12 1 0.05 0.12 -0.03 0.00 0.00 -0.06 -0.22 0.11 0.02 13 1 0.33 -0.08 -0.09 -0.13 0.06 0.08 -0.01 -0.11 -0.02 14 1 0.03 -0.17 -0.07 -0.15 0.30 0.05 -0.11 0.18 -0.07 25 26 27 A A A Frequencies -- 1426.8314 1510.6013 1655.0268 Red. masses -- 1.4554 1.0959 1.0832 Frc consts -- 1.7457 1.4735 1.7482 IR Inten -- 539.2210 8.2109 44.1195 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.01 2 6 0.01 0.12 -0.03 0.01 0.01 0.00 -0.03 0.02 0.00 3 8 -0.05 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 4 8 0.04 -0.08 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 -0.02 0.00 0.00 -0.03 -0.05 -0.06 0.00 0.00 0.00 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 8 1 0.05 -0.02 -0.05 -0.01 0.07 0.69 -0.01 0.00 0.00 9 1 0.09 -0.06 0.00 0.24 0.66 0.11 -0.02 0.02 0.00 10 1 -0.03 -0.10 -0.02 -0.04 0.04 -0.01 -0.04 0.01 0.00 11 7 0.07 -0.06 0.00 0.00 0.00 0.00 -0.01 0.05 0.03 12 1 -0.44 0.04 0.03 -0.01 0.00 0.00 0.33 -0.44 0.25 13 1 -0.49 -0.04 0.10 -0.01 0.01 0.01 -0.22 -0.50 -0.40 14 1 -0.29 0.63 0.00 0.00 0.01 0.01 -0.05 0.10 -0.39 28 29 30 A A A Frequencies -- 1684.1689 1748.2542 2559.3107 Red. masses -- 1.0478 6.2164 1.0388 Frc consts -- 1.7511 11.1943 4.0089 IR Inten -- 48.2519 506.9692 233.7948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.49 -0.31 -0.03 -0.01 0.01 0.00 3 8 0.00 0.00 0.01 -0.18 0.02 0.02 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.15 0.20 -0.01 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 6 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 7 1 0.00 0.00 0.00 -0.08 0.14 0.02 0.45 0.89 0.00 8 1 0.00 0.00 0.01 -0.04 -0.02 -0.06 0.00 -0.01 0.00 9 1 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 10 1 -0.01 0.02 0.01 -0.01 -0.10 0.00 0.00 0.00 0.00 11 7 0.00 -0.03 0.04 0.02 0.01 0.00 0.00 0.00 0.00 12 1 0.32 0.42 -0.28 -0.06 -0.18 0.13 0.00 0.00 0.00 13 1 -0.27 0.15 0.23 -0.24 -0.20 -0.13 0.00 0.00 0.00 14 1 -0.05 -0.09 -0.70 -0.32 0.50 -0.06 -0.02 0.00 0.00 31 32 33 A A A Frequencies -- 2899.6807 3080.7779 3122.8052 Red. masses -- 1.0697 1.0587 1.0898 Frc consts -- 5.2990 5.9205 6.2616 IR Inten -- 513.7578 25.6413 6.5798 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 -0.07 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 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 0.00 -0.04 -0.06 -0.01 -0.04 0.02 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 0.16 0.58 -0.10 0.11 0.40 -0.06 9 1 0.00 0.00 0.00 -0.12 -0.14 0.77 0.03 0.03 -0.23 10 1 0.00 0.01 -0.02 0.02 0.01 -0.08 -0.17 -0.04 0.85 11 7 0.06 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.02 0.05 0.00 0.01 0.00 -0.01 0.00 -0.01 13 1 -0.03 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.88 -0.46 0.09 0.00 0.00 0.00 -0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 3137.2584 3472.6684 3544.8817 Red. masses -- 1.1041 1.0555 1.0948 Frc consts -- 6.4027 7.4994 8.1054 IR Inten -- 10.4047 82.8985 107.0842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 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 -0.02 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.17 0.64 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.08 -0.55 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.09 0.02 -0.47 0.00 0.00 0.00 0.00 0.00 -0.01 11 7 0.00 0.00 0.00 0.00 0.06 0.02 0.01 -0.02 0.08 12 1 0.00 0.00 0.00 -0.11 -0.40 -0.69 -0.08 -0.30 -0.49 13 1 0.00 0.00 0.00 0.08 -0.37 0.45 -0.10 0.53 -0.61 14 1 0.01 0.00 0.00 -0.04 -0.01 0.01 0.01 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 16 and mass 31.97207 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: 121.01975 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 521.729069 1209.750160 1656.982730 X 0.999089 -0.042323 0.005435 Y 0.042294 0.999091 0.005285 Z -0.005653 -0.005050 0.999971 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16601 0.07160 0.05227 Rotational constants (GHZ): 3.45915 1.49183 1.08917 Zero-point vibrational energy 287930.7 (Joules/Mol) 68.81710 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.61 185.29 281.99 417.86 434.24 (Kelvin) 508.00 521.60 594.59 760.75 872.00 1061.24 1071.02 1182.44 1230.54 1343.91 1457.83 1505.24 1584.24 1659.82 1769.00 1896.77 1923.12 1974.05 2007.65 2052.89 2173.42 2381.21 2423.14 2515.34 3682.27 4171.99 4432.55 4493.01 4513.81 4996.39 5100.29 Zero-point correction= 0.109667 (Hartree/Particle) Thermal correction to Energy= 0.117340 Thermal correction to Enthalpy= 0.118285 Thermal correction to Gibbs Free Energy= 0.076955 Sum of electronic and zero-point Energies= -721.821909 Sum of electronic and thermal Energies= -721.814236 Sum of electronic and thermal Enthalpies= -721.813292 Sum of electronic and thermal Free Energies= -721.854621 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.632 27.146 86.985 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.287 Rotational 0.889 2.981 28.438 Vibrational 71.855 21.185 18.260 Vibration 1 0.596 1.975 4.593 Vibration 2 0.611 1.924 2.964 Vibration 3 0.636 1.845 2.170 Vibration 4 0.686 1.692 1.471 Vibration 5 0.694 1.670 1.407 Vibration 6 0.729 1.569 1.152 Vibration 7 0.736 1.549 1.111 Vibration 8 0.777 1.441 0.915 Vibration 9 0.884 1.186 0.590 Vibration 10 0.965 1.019 0.439 Q Log10(Q) Ln(Q) Total Bot 0.400949D-35 -35.396911 -81.504400 Total V=0 0.111253D+16 15.046311 34.645410 Vib (Bot) 0.209302D-48 -48.679227 -112.088062 Vib (Bot) 1 0.368757D+01 0.566740 1.304967 Vib (Bot) 2 0.158348D+01 0.199613 0.459625 Vib (Bot) 3 0.101891D+01 0.008137 0.018737 Vib (Bot) 4 0.658292D+00 -0.181581 -0.418107 Vib (Bot) 5 0.629465D+00 -0.201028 -0.462885 Vib (Bot) 6 0.521499D+00 -0.282747 -0.651048 Vib (Bot) 7 0.504738D+00 -0.296934 -0.683716 Vib (Bot) 8 0.427066D+00 -0.369505 -0.850816 Vib (Bot) 9 0.302819D+00 -0.518817 -1.194620 Vib (Bot) 10 0.244832D+00 -0.611131 -1.407182 Vib (V=0) 0.580758D+02 1.763995 4.061749 Vib (V=0) 1 0.422131D+01 0.625447 1.440145 Vib (V=0) 2 0.216055D+01 0.334563 0.770361 Vib (V=0) 3 0.163498D+01 0.213513 0.491632 Vib (V=0) 4 0.132665D+01 0.122756 0.282656 Vib (V=0) 5 0.130388D+01 0.115238 0.265346 Vib (V=0) 6 0.122247D+01 0.087238 0.200872 Vib (V=0) 7 0.121046D+01 0.082952 0.191004 Vib (V=0) 8 0.115756D+01 0.063544 0.146315 Vib (V=0) 9 0.108455D+01 0.035250 0.081166 Vib (V=0) 10 0.105673D+01 0.023962 0.055175 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.523287D+08 7.718740 17.773055 Rotational 0.366080D+06 5.563576 12.810607 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048068 -0.000016065 0.000013295 2 6 -0.000201841 0.000007095 -0.000067333 3 8 0.000136636 -0.000003078 0.000062600 4 8 0.000043502 0.000014001 -0.000020436 5 6 -0.000043541 0.000034177 0.000018033 6 16 0.000049729 -0.000015283 0.000025489 7 1 -0.000004649 0.000009758 -0.000045387 8 1 -0.000000871 -0.000005619 -0.000001706 9 1 -0.000008962 -0.000002674 -0.000004762 10 1 0.000003650 -0.000003440 -0.000008333 11 7 -0.000025595 0.000012403 -0.000006251 12 1 0.000000568 0.000003764 0.000027630 13 1 0.000001437 -0.000018689 -0.000004030 14 1 0.000001871 -0.000016349 0.000011190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201841 RMS 0.000044914 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000153330 RMS 0.000022909 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 --- 0.00097 0.00394 0.00870 0.01674 0.03766 Eigenvalues --- 0.04273 0.04481 0.04671 0.04836 0.05944 Eigenvalues --- 0.06101 0.08138 0.09510 0.11061 0.12846 Eigenvalues --- 0.13678 0.14027 0.15279 0.16133 0.17576 Eigenvalues --- 0.20689 0.21607 0.23189 0.25912 0.27513 Eigenvalues --- 0.28905 0.33888 0.34551 0.34646 0.37605 Eigenvalues --- 0.41441 0.43689 0.44263 0.48811 0.65279 Eigenvalues --- 0.76490 Angle between quadratic step and forces= 75.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038683 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98120 -0.00002 0.00000 -0.00014 -0.00014 2.98106 R2 2.89219 0.00000 0.00000 0.00002 0.00002 2.89221 R3 2.06472 0.00000 0.00000 0.00001 0.00001 2.06474 R4 2.86070 -0.00003 0.00000 -0.00019 -0.00019 2.86050 R5 2.38656 0.00015 0.00000 0.00030 0.00030 2.38686 R6 2.35866 -0.00005 0.00000 -0.00012 -0.00012 2.35854 R7 3.47838 -0.00005 0.00000 -0.00028 -0.00028 3.47810 R8 2.06656 0.00000 0.00000 0.00002 0.00002 2.06657 R9 2.06815 0.00000 0.00000 0.00001 0.00001 2.06816 R10 2.56923 -0.00004 0.00000 -0.00016 -0.00016 2.56907 R11 1.93487 -0.00002 0.00000 -0.00003 -0.00003 1.93485 R12 1.93130 0.00000 0.00000 0.00000 0.00000 1.93130 R13 2.00665 0.00000 0.00000 0.00009 0.00009 2.00674 A1 2.01411 0.00000 0.00000 0.00006 0.00006 2.01418 A2 1.89928 0.00000 0.00000 -0.00006 -0.00006 1.89922 A3 1.82310 0.00000 0.00000 0.00003 0.00003 1.82313 A4 1.91924 0.00000 0.00000 -0.00008 -0.00008 1.91917 A5 1.93776 0.00000 0.00000 0.00001 0.00001 1.93777 A6 1.86256 0.00000 0.00000 0.00003 0.00003 1.86258 A7 1.99113 -0.00001 0.00000 -0.00009 -0.00009 1.99104 A8 2.04499 0.00001 0.00000 0.00015 0.00015 2.04514 A9 2.24690 -0.00001 0.00000 -0.00006 -0.00006 2.24684 A10 1.95879 0.00001 0.00000 0.00019 0.00019 1.95897 A11 1.92791 0.00000 0.00000 -0.00009 -0.00009 1.92782 A12 1.92888 0.00000 0.00000 0.00002 0.00002 1.92890 A13 1.84419 -0.00001 0.00000 -0.00006 -0.00006 1.84414 A14 1.91247 -0.00001 0.00000 0.00003 0.00003 1.91250 A15 1.88865 0.00000 0.00000 -0.00011 -0.00011 1.88854 A16 1.61831 0.00001 0.00000 0.00017 0.00017 1.61848 A17 1.97641 0.00000 0.00000 -0.00007 -0.00007 1.97634 A18 1.98895 0.00000 0.00000 0.00010 0.00010 1.98905 A19 1.75498 0.00000 0.00000 -0.00005 -0.00005 1.75494 A20 1.88721 0.00000 0.00000 0.00001 0.00001 1.88722 A21 1.90244 -0.00001 0.00000 -0.00031 -0.00031 1.90213 A22 1.95083 0.00000 0.00000 0.00030 0.00030 1.95113 D1 2.31605 0.00000 0.00000 -0.00003 -0.00003 2.31602 D2 -0.84351 0.00000 0.00000 -0.00017 -0.00017 -0.84368 D3 -1.80054 0.00000 0.00000 -0.00013 -0.00013 -1.80067 D4 1.32308 -0.00001 0.00000 -0.00026 -0.00026 1.32282 D5 0.18362 0.00000 0.00000 -0.00011 -0.00011 0.18351 D6 -2.97595 -0.00001 0.00000 -0.00024 -0.00024 -2.97619 D7 1.27088 0.00000 0.00000 -0.00041 -0.00041 1.27048 D8 -2.95921 0.00000 0.00000 -0.00042 -0.00042 -2.95962 D9 -0.86967 0.00000 0.00000 -0.00060 -0.00060 -0.87027 D10 -0.88523 0.00000 0.00000 -0.00032 -0.00032 -0.88555 D11 1.16787 0.00000 0.00000 -0.00033 -0.00033 1.16754 D12 -3.02578 0.00000 0.00000 -0.00051 -0.00051 -3.02629 D13 -2.94247 0.00000 0.00000 -0.00031 -0.00031 -2.94278 D14 -0.88938 0.00000 0.00000 -0.00032 -0.00032 -0.88970 D15 1.20016 0.00000 0.00000 -0.00050 -0.00050 1.19966 D16 1.83112 -0.00001 0.00000 -0.00086 -0.00086 1.83026 D17 -2.28521 -0.00001 0.00000 -0.00082 -0.00082 -2.28603 D18 -0.19578 0.00000 0.00000 -0.00045 -0.00045 -0.19623 D19 -0.35063 -0.00001 0.00000 -0.00097 -0.00097 -0.35160 D20 1.81622 0.00000 0.00000 -0.00093 -0.00093 1.81530 D21 -2.37753 0.00000 0.00000 -0.00055 -0.00055 -2.37808 D22 -2.44200 0.00000 0.00000 -0.00090 -0.00090 -2.44290 D23 -0.27514 0.00000 0.00000 -0.00086 -0.00086 -0.27600 D24 1.81429 0.00000 0.00000 -0.00048 -0.00048 1.81381 D25 -0.82368 0.00001 0.00000 0.00064 0.00064 -0.82304 D26 -2.92596 0.00000 0.00000 0.00067 0.00067 -2.92529 D27 1.32612 0.00001 0.00000 0.00082 0.00082 1.32694 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001599 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-7.037220D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5776 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5305 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5138 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2629 -DE/DX = 0.0002 ! ! R6 R(2,4) 1.2481 -DE/DX = 0.0 ! ! R7 R(5,6) 1.8407 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0936 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0944 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3596 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0239 -DE/DX = 0.0 ! ! R12 R(11,13) 1.022 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0619 -DE/DX = 0.0 ! ! A1 A(2,1,5) 115.4002 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.8208 -DE/DX = 0.0 ! ! A3 A(2,1,11) 104.4559 -DE/DX = 0.0 ! ! A4 A(5,1,10) 109.9646 -DE/DX = 0.0 ! ! A5 A(5,1,11) 111.0254 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.7167 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.0831 -DE/DX = 0.0 ! ! A8 A(1,2,4) 117.1694 -DE/DX = 0.0 ! ! A9 A(3,2,4) 128.7378 -DE/DX = 0.0 ! ! A10 A(1,5,6) 112.2303 -DE/DX = 0.0 ! ! A11 A(1,5,8) 110.4609 -DE/DX = 0.0 ! ! A12 A(1,5,9) 110.5164 -DE/DX = 0.0 ! ! A13 A(6,5,8) 105.6645 -DE/DX = 0.0 ! ! A14 A(6,5,9) 109.5763 -DE/DX = 0.0 ! ! A15 A(8,5,9) 108.2119 -DE/DX = 0.0 ! ! A16 A(5,6,7) 92.7225 -DE/DX = 0.0 ! ! A17 A(1,11,12) 113.2402 -DE/DX = 0.0 ! ! A18 A(1,11,13) 113.9585 -DE/DX = 0.0 ! ! A19 A(1,11,14) 100.5532 -DE/DX = 0.0 ! ! A20 A(12,11,13) 108.129 -DE/DX = 0.0 ! ! A21 A(12,11,14) 109.0018 -DE/DX = 0.0 ! ! A22 A(13,11,14) 111.7744 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 132.6999 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -48.3296 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -103.1634 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) 75.807 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 10.5204 -DE/DX = 0.0 ! ! D6 D(11,1,2,4) -170.5091 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 72.8162 -DE/DX = 0.0 ! ! D8 D(2,1,5,8) -169.55 -DE/DX = 0.0 ! ! D9 D(2,1,5,9) -49.8283 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -50.7198 -DE/DX = 0.0 ! ! D11 D(10,1,5,8) 66.9139 -DE/DX = 0.0 ! ! D12 D(10,1,5,9) -173.3643 -DE/DX = 0.0 ! ! D13 D(11,1,5,6) -168.5914 -DE/DX = 0.0 ! ! D14 D(11,1,5,8) -50.9576 -DE/DX = 0.0 ! ! D15 D(11,1,5,9) 68.7642 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) 104.9153 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -130.9331 -DE/DX = 0.0 ! ! D18 D(2,1,11,14) -11.2174 -DE/DX = 0.0 ! ! D19 D(5,1,11,12) -20.0898 -DE/DX = 0.0 ! ! D20 D(5,1,11,13) 104.0618 -DE/DX = 0.0 ! ! D21 D(5,1,11,14) -136.2224 -DE/DX = 0.0 ! ! D22 D(10,1,11,12) -139.9162 -DE/DX = 0.0 ! ! D23 D(10,1,11,13) -15.7646 -DE/DX = 0.0 ! ! D24 D(10,1,11,14) 103.9512 -DE/DX = 0.0 ! ! D25 D(1,5,6,7) -47.1933 -DE/DX = 0.0 ! ! D26 D(8,5,6,7) -167.6451 -DE/DX = 0.0 ! ! 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