Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379057/Gau-19393.inp" -scrdir="/scratch/webmo-13362/379057/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19394. 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 20-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB --------------------------------------------------------------------- #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; ------------------- C3H7O2NS L-Cysteine ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 B1 H 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 O 5 B5 4 A4 1 D3 0 O 5 B6 4 A5 1 D4 0 N 4 B7 1 A6 2 D5 0 H 8 B8 4 A7 1 D6 0 H 8 B9 4 A8 1 D7 0 H 8 B10 4 A9 1 D8 0 H 4 B11 1 A10 2 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.82433 B2 1.34551 B3 1.55032 B4 1.53721 B5 1.20616 B6 1.31403 B7 1.52803 B8 1.1138 B9 1.11593 B10 1.11217 B11 1.11757 B12 1.11549 B13 1.11474 A1 97.28349 A2 111.6894 A3 107.99236 A4 124.56946 A5 110.66165 A6 109.9573 A7 112.19036 A8 109.80643 A9 114.46079 A10 110.19559 A11 108.51098 A12 109.99299 D1 175.07217 D2 -175.64733 D3 -29.08151 D4 140.3898 D5 -52.27539 D6 -178.23072 D7 -58.8843 D8 62.06765 D9 67.15046 D10 -64.35353 D11 52.95756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8243 estimate D2E/DX2 ! ! R2 R(1,4) 1.5503 estimate D2E/DX2 ! ! R3 R(1,13) 1.1155 estimate D2E/DX2 ! ! R4 R(1,14) 1.1147 estimate D2E/DX2 ! ! R5 R(2,3) 1.3455 estimate D2E/DX2 ! ! R6 R(4,5) 1.5372 estimate D2E/DX2 ! ! R7 R(4,8) 1.528 estimate D2E/DX2 ! ! R8 R(4,12) 1.1176 estimate D2E/DX2 ! ! R9 R(5,6) 1.2062 estimate D2E/DX2 ! ! R10 R(5,7) 1.314 estimate D2E/DX2 ! ! R11 R(8,9) 1.1138 estimate D2E/DX2 ! ! R12 R(8,10) 1.1159 estimate D2E/DX2 ! ! R13 R(8,11) 1.1122 estimate D2E/DX2 ! ! A1 A(2,1,4) 111.6894 estimate D2E/DX2 ! ! A2 A(2,1,13) 108.511 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.993 estimate D2E/DX2 ! ! A4 A(4,1,13) 109.3207 estimate D2E/DX2 ! ! A5 A(4,1,14) 109.7458 estimate D2E/DX2 ! ! A6 A(13,1,14) 107.4764 estimate D2E/DX2 ! ! A7 A(1,2,3) 97.2835 estimate D2E/DX2 ! ! A8 A(1,4,5) 107.9924 estimate D2E/DX2 ! ! A9 A(1,4,8) 109.9573 estimate D2E/DX2 ! ! A10 A(1,4,12) 110.1956 estimate D2E/DX2 ! ! A11 A(5,4,8) 112.726 estimate D2E/DX2 ! ! A12 A(5,4,12) 107.5423 estimate D2E/DX2 ! ! A13 A(8,4,12) 108.3952 estimate D2E/DX2 ! ! A14 A(4,5,6) 124.5695 estimate D2E/DX2 ! ! A15 A(4,5,7) 110.6616 estimate D2E/DX2 ! ! A16 A(6,5,7) 123.869 estimate D2E/DX2 ! ! A17 A(4,8,9) 112.1904 estimate D2E/DX2 ! ! A18 A(4,8,10) 109.8064 estimate D2E/DX2 ! ! A19 A(4,8,11) 114.4608 estimate D2E/DX2 ! ! A20 A(9,8,10) 107.3957 estimate D2E/DX2 ! ! A21 A(9,8,11) 105.1424 estimate D2E/DX2 ! ! A22 A(10,8,11) 107.467 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 175.0722 estimate D2E/DX2 ! ! D2 D(13,1,2,3) -64.3535 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 52.9576 estimate D2E/DX2 ! ! D4 D(2,1,4,5) -175.6473 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -52.2754 estimate D2E/DX2 ! ! D6 D(2,1,4,12) 67.1505 estimate D2E/DX2 ! ! D7 D(13,1,4,5) 64.2525 estimate D2E/DX2 ! ! D8 D(13,1,4,8) -172.3756 estimate D2E/DX2 ! ! D9 D(13,1,4,12) -52.9497 estimate D2E/DX2 ! ! D10 D(14,1,4,5) -53.3908 estimate D2E/DX2 ! ! D11 D(14,1,4,8) 69.9812 estimate D2E/DX2 ! ! D12 D(14,1,4,12) -170.593 estimate D2E/DX2 ! ! D13 D(1,4,5,6) -29.0815 estimate D2E/DX2 ! ! D14 D(1,4,5,7) 140.3898 estimate D2E/DX2 ! ! D15 D(8,4,5,6) -150.7567 estimate D2E/DX2 ! ! D16 D(8,4,5,7) 18.7146 estimate D2E/DX2 ! ! D17 D(12,4,5,6) 89.8225 estimate D2E/DX2 ! ! D18 D(12,4,5,7) -100.7062 estimate D2E/DX2 ! ! D19 D(1,4,8,9) -178.2307 estimate D2E/DX2 ! ! D20 D(1,4,8,10) -58.8843 estimate D2E/DX2 ! ! D21 D(1,4,8,11) 62.0676 estimate D2E/DX2 ! ! D22 D(5,4,8,9) -57.6749 estimate D2E/DX2 ! ! D23 D(5,4,8,10) 61.6716 estimate D2E/DX2 ! ! D24 D(5,4,8,11) -177.3765 estimate D2E/DX2 ! ! D25 D(12,4,8,9) 61.2504 estimate D2E/DX2 ! ! D26 D(12,4,8,10) -179.4032 estimate D2E/DX2 ! ! D27 D(12,4,8,11) -58.4512 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 16 0 0.000000 0.000000 1.824329 3 1 0 1.334657 0.000000 1.994912 4 6 0 -1.435239 -0.123746 -0.572961 5 6 0 -1.328506 -0.225917 -2.103051 6 8 0 -0.444405 0.263443 -2.761621 7 8 0 -2.194423 -1.096407 -2.571137 8 7 0 -2.144066 -1.325106 0.050874 9 1 0 -3.169885 -1.467693 -0.358909 10 1 0 -1.567465 -2.256594 -0.161614 11 1 0 -2.278011 -1.259509 1.152995 12 1 0 -2.025409 0.795515 -0.337097 13 1 0 0.457822 0.953563 -0.354151 14 1 0 0.631054 -0.836148 -0.381134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.824329 0.000000 3 H 2.400205 1.345514 0.000000 4 C 1.550325 2.796824 3.779102 0.000000 5 C 2.497757 4.152142 4.892523 1.537207 0.000000 6 O 2.809528 4.614958 5.085181 2.433495 1.206160 7 O 3.553639 5.033660 5.874123 2.348433 1.314029 8 N 2.521014 3.081894 4.199608 1.528029 2.552008 9 H 3.511568 4.119323 5.290132 2.204770 2.823954 10 H 2.752323 3.390153 4.262058 2.176173 2.819562 11 H 2.846945 2.688194 3.917468 2.231401 3.545661 12 H 2.201990 3.067065 4.166672 1.117575 2.155827 13 H 1.115485 2.421707 2.682577 2.189099 2.764198 14 H 1.114735 2.441606 2.615300 2.194056 2.679040 6 7 8 9 10 6 O 0.000000 7 O 2.224419 0.000000 8 N 3.649995 2.632448 0.000000 9 H 4.024686 2.446085 1.113803 0.000000 10 H 3.791027 2.746800 1.115926 1.796952 0.000000 11 H 4.583199 3.728640 1.112167 1.767663 1.796455 12 H 2.942957 2.932383 2.159081 2.536220 3.091258 13 H 2.661990 4.018931 3.482269 4.361509 3.800522 14 H 2.834154 3.584295 2.850790 3.853113 2.626660 11 12 13 14 11 H 0.000000 12 H 2.550942 0.000000 13 H 3.828050 2.488314 0.000000 14 H 3.315938 3.117861 1.798278 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 -0.763987 -0.743248 -0.168864 2 16 0 -2.460597 -0.105803 0.039358 3 1 0 -3.089953 -1.061476 -0.668462 4 6 0 0.287868 0.216034 0.445047 5 6 0 1.683778 -0.343900 0.127375 6 8 0 1.933744 -1.514246 -0.023061 7 8 0 2.514657 0.627434 -0.177287 8 7 0 0.082139 1.630398 -0.095437 9 1 0 0.839794 2.345557 0.298343 10 1 0 0.172876 1.627083 -1.207662 11 1 0 -0.902379 2.081502 0.157835 12 1 0 0.181444 0.244528 1.557178 13 1 0 -0.694868 -1.736888 0.333340 14 1 0 -0.545491 -0.899066 -1.250814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3420583 1.2079883 0.9807975 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 372.4003652485 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 -0.763987 -0.743248 -0.168864 2 S 2 2.0175 1.100 -2.460597 -0.105803 0.039358 3 H 3 1.4430 1.100 -3.089953 -1.061476 -0.668462 4 C 4 1.9255 1.100 0.287868 0.216034 0.445047 5 C 5 1.9255 1.100 1.683778 -0.343900 0.127375 6 O 6 1.7500 1.100 1.933744 -1.514246 -0.023061 7 O 7 1.7500 1.100 2.514657 0.627434 -0.177287 8 N 8 1.8300 1.100 0.082139 1.630398 -0.095437 9 H 9 1.4430 1.100 0.839794 2.345557 0.298343 10 H 10 1.4430 1.100 0.172876 1.627083 -1.207662 11 H 11 1.4430 1.100 -0.902379 2.081502 0.157835 12 H 12 1.4430 1.100 0.181444 0.244528 1.557178 13 H 13 1.4430 1.100 -0.694868 -1.736888 0.333340 14 H 14 1.4430 1.100 -0.545491 -0.899066 -1.250814 ------------------------------------------------------------------------------ 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. Keep R1 ints in memory in canonical form, NReq=34043907. 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= 5171907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 4.74D-15 for 861 432. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 844. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-09 for 1306 1131. Iteration 2 A*A^-1 deviation from unit magnitude is 7.22D-15 for 175. Iteration 2 A*A^-1 deviation from orthogonality is 6.30D-15 for 855 77. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 12. Iteration 2 A^-1*A deviation from orthogonality is 5.21D-16 for 984 112. Error on total polarization charges = 0.00764 SCF Done: E(RB3LYP) = -721.890993073 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0065 ********************************************************************** 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 -- -88.88456 -19.08806 -19.06323 -14.47722 -10.26759 Alpha occ. eigenvalues -- -10.26431 -10.23812 -7.94887 -5.91375 -5.91014 Alpha occ. eigenvalues -- -5.90336 -1.02576 -0.97523 -0.90553 -0.80944 Alpha occ. eigenvalues -- -0.72842 -0.62579 -0.56823 -0.55730 -0.52322 Alpha occ. eigenvalues -- -0.48230 -0.44294 -0.43040 -0.41067 -0.40652 Alpha occ. eigenvalues -- -0.37935 -0.35874 -0.34195 -0.25202 -0.23681 Alpha occ. eigenvalues -- -0.22999 -0.21176 Alpha virt. eigenvalues -- 0.00010 0.03273 0.05276 0.05678 0.06884 Alpha virt. eigenvalues -- 0.09154 0.11742 0.13056 0.13798 0.17479 Alpha virt. eigenvalues -- 0.19639 0.26519 0.33300 0.34597 0.36410 Alpha virt. eigenvalues -- 0.36969 0.39449 0.45032 0.49353 0.52595 Alpha virt. eigenvalues -- 0.55292 0.58212 0.60082 0.63548 0.67593 Alpha virt. eigenvalues -- 0.68555 0.68737 0.69406 0.73365 0.74319 Alpha virt. eigenvalues -- 0.76079 0.77752 0.79348 0.80535 0.83576 Alpha virt. eigenvalues -- 0.84877 0.85335 0.89227 0.90619 0.91478 Alpha virt. eigenvalues -- 0.94942 0.97863 1.00712 1.04950 1.07757 Alpha virt. eigenvalues -- 1.11242 1.13998 1.14272 1.14705 1.19751 Alpha virt. eigenvalues -- 1.36868 1.38524 1.44401 1.54935 1.58992 Alpha virt. eigenvalues -- 1.66914 1.68344 1.69868 1.77579 1.79697 Alpha virt. eigenvalues -- 1.82455 1.84563 1.87789 1.89586 1.91773 Alpha virt. eigenvalues -- 1.96631 2.01979 2.03075 2.07923 2.11207 Alpha virt. eigenvalues -- 2.13819 2.16323 2.18671 2.28289 2.31965 Alpha virt. eigenvalues -- 2.44613 2.48650 2.57249 2.60151 2.73527 Alpha virt. eigenvalues -- 2.82482 2.92763 3.01998 3.15980 3.69345 Alpha virt. eigenvalues -- 3.89377 3.91594 4.14653 4.21659 4.35297 Alpha virt. eigenvalues -- 4.56516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271559 0.231233 -0.013968 0.299852 -0.029499 0.012173 2 S 0.231233 15.772731 0.268697 -0.055021 0.003029 0.000459 3 H -0.013968 0.268697 0.604731 0.002501 -0.000029 0.000003 4 C 0.299852 -0.055021 0.002501 5.518781 0.191929 -0.131679 5 C -0.029499 0.003029 -0.000029 0.191929 4.288795 0.553868 6 O 0.012173 0.000459 0.000003 -0.131679 0.553868 8.219871 7 O 0.001644 -0.000182 0.000000 -0.148355 0.493310 -0.104291 8 N -0.053645 -0.001049 0.000072 0.172319 -0.028646 0.001199 9 H 0.004484 0.000095 0.000002 -0.022201 0.004345 0.000328 10 H -0.001931 -0.000709 -0.000013 -0.025283 0.001471 0.000004 11 H -0.003810 0.010851 -0.000094 -0.016103 0.002066 -0.000024 12 H -0.037649 0.000621 0.000010 0.361333 -0.017035 0.001175 13 H 0.365712 -0.046504 -0.001928 -0.024582 -0.001612 0.006756 14 H 0.366115 -0.047465 -0.002797 -0.034311 -0.001021 0.001736 7 8 9 10 11 12 1 C 0.001644 -0.053645 0.004484 -0.001931 -0.003810 -0.037649 2 S -0.000182 -0.001049 0.000095 -0.000709 0.010851 0.000621 3 H 0.000000 0.000072 0.000002 -0.000013 -0.000094 0.000010 4 C -0.148355 0.172319 -0.022201 -0.025283 -0.016103 0.361333 5 C 0.493310 -0.028646 0.004345 0.001471 0.002066 -0.017035 6 O -0.104291 0.001199 0.000328 0.000004 -0.000024 0.001175 7 O 8.422639 -0.010820 0.023311 0.007504 0.001007 0.000939 8 N -0.010820 6.864053 0.261059 0.280771 0.263448 -0.033879 9 H 0.023311 0.261059 0.323960 -0.010188 -0.008892 -0.001597 10 H 0.007504 0.280771 -0.010188 0.324896 -0.010027 0.003363 11 H 0.001007 0.263448 -0.008892 -0.010027 0.335596 -0.001191 12 H 0.000939 -0.033879 -0.001597 0.003363 -0.001191 0.501261 13 H 0.000225 0.003403 -0.000073 -0.000028 0.000021 -0.002897 14 H 0.000407 -0.003239 -0.000085 0.003794 -0.000015 0.004372 13 14 1 C 0.365712 0.366115 2 S -0.046504 -0.047465 3 H -0.001928 -0.002797 4 C -0.024582 -0.034311 5 C -0.001612 -0.001021 6 O 0.006756 0.001736 7 O 0.000225 0.000407 8 N 0.003403 -0.003239 9 H -0.000073 -0.000085 10 H -0.000028 0.003794 11 H 0.000021 -0.000015 12 H -0.002897 0.004372 13 H 0.512557 -0.028772 14 H -0.028772 0.538815 Mulliken charges: 1 1 C -0.412269 2 S -0.136787 3 H 0.142812 4 C -0.089182 5 C 0.539029 6 O -0.561577 7 O -0.687337 8 N -0.715045 9 H 0.425453 10 H 0.426374 11 H 0.427166 12 H 0.221173 13 H 0.217722 14 H 0.202468 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007920 2 S 0.006025 4 C 0.131991 5 C 0.539029 6 O -0.561577 7 O -0.687337 8 N 0.563948 Electronic spatial extent (au): = 1119.4479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.0189 Y= 6.4814 Z= -0.3277 Tot= 11.1111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.6068 YY= -40.2222 ZZ= -45.3324 XY= 6.0853 XZ= 4.8893 YZ= 0.8816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5530 YY= 12.8316 ZZ= 7.7214 XY= 6.0853 XZ= 4.8893 YZ= 0.8816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -59.1430 YYY= 42.9194 ZZZ= -3.9863 XYY= -14.1879 XXY= -3.3302 XXZ= -3.2138 XZZ= 6.2323 YZZ= 4.4611 YYZ= -0.6486 XYZ= -3.5385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1149.4396 YYYY= -242.7893 ZZZZ= -72.3391 XXXY= 22.1441 XXXZ= 40.2264 YYYX= 27.1525 YYYZ= 2.4196 ZZZX= 3.6446 ZZZY= -3.1353 XXYY= -236.6133 XXZZ= -190.1799 YYZZ= -56.5054 XXYZ= 14.2739 YYXZ= 3.3479 ZZXY= 1.4733 N-N= 3.724003652485D+02 E-N=-2.448291441754D+03 KE= 7.172548494216D+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 0.006809111 0.002390060 -0.012140842 2 16 -0.000611141 0.001765955 0.010241264 3 1 0.001228621 -0.000884918 0.000242067 4 6 0.013987853 0.028498805 0.017224894 5 6 -0.070661382 -0.097228944 -0.019514671 6 8 0.042012333 0.043394339 -0.008989921 7 8 0.013015059 0.029568759 0.021566682 8 7 -0.026450080 -0.039412530 0.014100578 9 1 0.055226615 0.007588686 0.009889604 10 1 -0.032611648 0.045969515 0.009513247 11 1 0.011650375 -0.001163515 -0.051858067 12 1 0.004419820 -0.015301117 0.004244660 13 1 -0.010121558 -0.014135370 0.000686830 14 1 -0.007893978 0.008950275 0.004793675 ------------------------------------------------------------------- Cartesian Forces: Max 0.097228944 RMS 0.028523311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057021166 RMS 0.016992563 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 0.00230 0.00274 0.00435 Eigenvalues --- 0.04003 0.04592 0.04647 0.05031 0.05398 Eigenvalues --- 0.05614 0.05718 0.11209 0.13778 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16245 0.17854 Eigenvalues --- 0.22024 0.24290 0.25000 0.25000 0.25986 Eigenvalues --- 0.27624 0.28768 0.29606 0.31811 0.31981 Eigenvalues --- 0.32026 0.32104 0.32201 0.32372 0.63443 Eigenvalues --- 1.01788 RFO step: Lambda=-5.10571377D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.06482433 RMS(Int)= 0.00359600 Iteration 2 RMS(Cart)= 0.00363257 RMS(Int)= 0.00154679 Iteration 3 RMS(Cart)= 0.00001247 RMS(Int)= 0.00154675 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00154675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44748 0.01052 0.00000 0.03040 0.03040 3.47788 R2 2.92969 -0.00857 0.00000 -0.02225 -0.02225 2.90744 R3 2.10796 -0.01645 0.00000 -0.03765 -0.03765 2.07031 R4 2.10654 -0.01284 0.00000 -0.02931 -0.02931 2.07724 R5 2.54265 0.00123 0.00000 0.00335 0.00335 2.54600 R6 2.90490 0.00745 0.00000 0.01868 0.01868 2.92358 R7 2.88756 -0.02132 0.00000 -0.05218 -0.05218 2.83537 R8 2.11191 -0.01403 0.00000 -0.03228 -0.03228 2.07963 R9 2.27931 0.05332 0.00000 0.04238 0.04238 2.32169 R10 2.48315 -0.03586 0.00000 -0.04444 -0.04444 2.43871 R11 2.10478 -0.05547 0.00000 -0.12633 -0.12633 1.97845 R12 2.10879 -0.05702 0.00000 -0.13063 -0.13063 1.97816 R13 2.10169 -0.05287 0.00000 -0.11987 -0.11987 1.98182 A1 1.94935 0.00352 0.00000 0.01154 0.01156 1.96091 A2 1.89387 0.00210 0.00000 0.01164 0.01172 1.90559 A3 1.91974 -0.00053 0.00000 0.00355 0.00351 1.92325 A4 1.90801 -0.00611 0.00000 -0.02946 -0.02950 1.87850 A5 1.91543 -0.00070 0.00000 -0.00223 -0.00233 1.91309 A6 1.87582 0.00163 0.00000 0.00458 0.00440 1.88022 A7 1.69792 0.00028 0.00000 0.00114 0.00114 1.69906 A8 1.88482 0.01083 0.00000 0.04817 0.04844 1.93326 A9 1.91912 0.00688 0.00000 0.02403 0.02512 1.94424 A10 1.92328 -0.00454 0.00000 -0.00343 -0.00411 1.91917 A11 1.96744 -0.01831 0.00000 -0.07770 -0.07810 1.88934 A12 1.87697 0.00495 0.00000 0.02610 0.02439 1.90136 A13 1.89185 0.00006 0.00000 -0.01674 -0.01691 1.87494 A14 2.17415 -0.03020 0.00000 -0.07519 -0.08197 2.09218 A15 1.93141 0.00267 0.00000 0.01763 0.01085 1.94226 A16 2.16192 0.02933 0.00000 0.09303 0.08625 2.24817 A17 1.95809 -0.00992 0.00000 -0.04175 -0.04183 1.91626 A18 1.91648 0.00452 0.00000 0.01402 0.01391 1.93040 A19 1.99772 -0.00314 0.00000 -0.00652 -0.00650 1.99122 A20 1.87441 -0.00102 0.00000 -0.01598 -0.01619 1.85822 A21 1.83508 0.00975 0.00000 0.04667 0.04671 1.88179 A22 1.87565 0.00029 0.00000 0.00491 0.00491 1.88056 D1 3.05559 0.00099 0.00000 -0.00186 -0.00186 3.05373 D2 -1.12318 -0.00304 0.00000 -0.02364 -0.02364 -1.14682 D3 0.92428 -0.00015 0.00000 -0.00933 -0.00933 0.91495 D4 -3.06562 0.00576 0.00000 0.01542 0.01509 -3.05053 D5 -0.91238 -0.00551 0.00000 -0.03424 -0.03411 -0.94649 D6 1.17200 -0.00396 0.00000 -0.04199 -0.04189 1.13011 D7 1.12142 0.00496 0.00000 0.01307 0.01285 1.13426 D8 -3.00852 -0.00632 0.00000 -0.03659 -0.03636 -3.04488 D9 -0.92415 -0.00476 0.00000 -0.04434 -0.04413 -0.96828 D10 -0.93184 0.00698 0.00000 0.02616 0.02582 -0.90602 D11 1.22140 -0.00429 0.00000 -0.02350 -0.02338 1.19802 D12 -2.97741 -0.00273 0.00000 -0.03125 -0.03116 -3.00857 D13 -0.50757 -0.00720 0.00000 -0.12456 -0.12541 -0.63297 D14 2.45026 0.00695 0.00000 0.09247 0.09147 2.54173 D15 -2.63120 -0.01164 0.00000 -0.13843 -0.13814 -2.76934 D16 0.32663 0.00251 0.00000 0.07859 0.07873 0.40536 D17 1.56770 -0.00402 0.00000 -0.08835 -0.08756 1.48013 D18 -1.75765 0.01014 0.00000 0.12868 0.12931 -1.62835 D19 -3.11071 0.00041 0.00000 0.01903 0.01900 -3.09171 D20 -1.02772 -0.00421 0.00000 -0.01848 -0.01839 -1.04611 D21 1.08328 -0.00265 0.00000 -0.00617 -0.00612 1.07717 D22 -1.00662 0.00678 0.00000 0.04525 0.04456 -0.96206 D23 1.07637 0.00215 0.00000 0.00773 0.00717 1.08354 D24 -3.09580 0.00372 0.00000 0.02005 0.01944 -3.07636 D25 1.06902 0.00179 0.00000 0.01913 0.01965 1.08867 D26 -3.13118 -0.00284 0.00000 -0.01838 -0.01774 3.13427 D27 -1.02017 -0.00127 0.00000 -0.00606 -0.00547 -1.02563 Item Value Threshold Converged? Maximum Force 0.057021 0.000450 NO RMS Force 0.016993 0.000300 NO Maximum Displacement 0.192837 0.001800 NO RMS Displacement 0.065424 0.001200 NO Predicted change in Energy=-2.946498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013468 -0.010650 0.021508 2 16 0 0.011469 0.040235 1.861219 3 1 0 1.347473 0.036465 2.035173 4 6 0 -1.404131 -0.142588 -0.561706 5 6 0 -1.351402 -0.312959 -2.098483 6 8 0 -0.502293 0.288135 -2.752031 7 8 0 -2.294805 -1.087984 -2.516510 8 7 0 -2.126604 -1.323202 0.017453 9 1 0 -3.067840 -1.417835 -0.431131 10 1 0 -1.609032 -2.209362 -0.189014 11 1 0 -2.269445 -1.270749 1.055092 12 1 0 -1.994064 0.754927 -0.321860 13 1 0 0.445580 0.919418 -0.363862 14 1 0 0.637753 -0.842448 -0.334412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.840416 0.000000 3 H 2.415913 1.347286 0.000000 4 C 1.538549 2.812101 3.787765 0.000000 5 C 2.539414 4.202547 4.949054 1.547091 0.000000 6 O 2.836864 4.648385 5.138316 2.407562 1.228587 7 O 3.595874 5.075066 5.937036 2.346984 1.290511 8 N 2.510521 3.135249 4.241355 1.500414 2.469558 9 H 3.417530 4.106456 5.262379 2.100293 2.635711 10 H 2.740650 3.448212 4.328010 2.110080 2.703477 11 H 2.804967 2.751562 3.968812 2.153034 3.421286 12 H 2.175820 3.049390 4.151826 1.100491 2.170204 13 H 1.095562 2.431542 2.710790 2.142062 2.785105 14 H 1.099227 2.447888 2.625095 2.170427 2.710912 6 7 8 9 10 6 O 0.000000 7 O 2.272064 0.000000 8 N 3.592330 2.550410 0.000000 9 H 3.857323 2.248375 1.046952 0.000000 10 H 3.745854 2.673015 1.046799 1.677276 0.000000 11 H 4.477403 3.576365 1.048736 1.693495 1.692612 12 H 2.889465 2.881537 2.109815 2.426073 2.992140 13 H 2.645814 4.021600 3.433784 4.220354 3.747167 14 H 2.902207 3.663569 2.827826 3.751245 2.633940 11 12 13 14 11 H 0.000000 12 H 2.464791 0.000000 13 H 3.765849 2.445543 0.000000 14 H 3.250533 3.078673 1.772560 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 -0.797375 -0.728565 -0.199443 2 16 0 -2.494998 -0.067583 0.061914 3 1 0 -3.154353 -0.996978 -0.656873 4 6 0 0.284936 0.183564 0.403679 5 6 0 1.698945 -0.336161 0.051609 6 8 0 1.911898 -1.545158 0.002589 7 8 0 2.527469 0.638592 -0.118172 8 7 0 0.161134 1.589835 -0.104569 9 1 0 0.937014 2.176404 0.282798 10 1 0 0.261573 1.615232 -1.146229 11 1 0 -0.746142 2.055248 0.140562 12 1 0 0.179525 0.218353 1.498558 13 1 0 -0.713788 -1.707696 0.284882 14 1 0 -0.605757 -0.868589 -1.272744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4561814 1.1905098 0.9711834 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 373.4394050675 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 -0.797375 -0.728565 -0.199443 2 S 2 2.0175 1.100 -2.494998 -0.067583 0.061914 3 H 3 1.4430 1.100 -3.154353 -0.996978 -0.656873 4 C 4 1.9255 1.100 0.284936 0.183564 0.403679 5 C 5 1.9255 1.100 1.698945 -0.336161 0.051609 6 O 6 1.7500 1.100 1.911898 -1.545158 0.002589 7 O 7 1.7500 1.100 2.527469 0.638592 -0.118172 8 N 8 1.8300 1.100 0.161134 1.589835 -0.104569 9 H 9 1.4430 1.100 0.937014 2.176404 0.282798 10 H 10 1.4430 1.100 0.261573 1.615232 -1.146229 11 H 11 1.4430 1.100 -0.746142 2.055248 0.140562 12 H 12 1.4430 1.100 0.179525 0.218353 1.498558 13 H 13 1.4430 1.100 -0.713788 -1.707696 0.284882 14 H 14 1.4430 1.100 -0.605757 -0.868589 -1.272744 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.84D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.002867 0.000008 0.008125 Ang= -0.99 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. Keep R1 ints in memory in canonical form, NReq=34041691. 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= 5164032. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 178. Iteration 1 A*A^-1 deviation from orthogonality is 5.10D-15 for 1135 486. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 24. Iteration 1 A^-1*A deviation from orthogonality is 4.53D-12 for 1259 1236. Error on total polarization charges = 0.00769 SCF Done: E(RB3LYP) = -721.919761749 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0061 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 0.000120724 -0.000490023 -0.006360034 2 16 -0.001012469 0.001465057 0.004076963 3 1 0.000378548 -0.000867760 -0.000508618 4 6 0.016132738 0.013176062 0.009754763 5 6 -0.046902694 -0.033086965 -0.013956447 6 8 0.015901025 0.012058008 -0.002593721 7 8 0.019598180 0.014928607 0.007612479 8 7 -0.012117290 -0.015753927 0.012531670 9 1 0.017498368 0.001922381 -0.000779516 10 1 -0.009717598 0.013868689 0.002805156 11 1 0.004811989 -0.000061428 -0.016293973 12 1 -0.000012707 -0.005406841 0.001326733 13 1 -0.002930131 -0.003684011 -0.000628560 14 1 -0.001748682 0.001932152 0.003013106 ------------------------------------------------------------------- Cartesian Forces: Max 0.046902694 RMS 0.012597436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025761856 RMS 0.006338073 Search for a local minimum. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.88D-02 DEPred=-2.95D-02 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 5.0454D-01 1.2583D+00 Trust test= 9.76D-01 RLast= 4.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00274 0.00368 Eigenvalues --- 0.04011 0.04586 0.04608 0.05071 0.05569 Eigenvalues --- 0.05699 0.05839 0.11213 0.13771 0.15459 Eigenvalues --- 0.16000 0.16000 0.16016 0.16543 0.17697 Eigenvalues --- 0.22068 0.22574 0.24329 0.25541 0.25987 Eigenvalues --- 0.27313 0.28099 0.29667 0.31598 0.31818 Eigenvalues --- 0.32057 0.32113 0.32121 0.32419 0.61700 Eigenvalues --- 0.99578 RFO step: Lambda=-1.24290070D-02 EMin= 2.29274068D-03 Quartic linear search produced a step of 0.34750. Iteration 1 RMS(Cart)= 0.06920570 RMS(Int)= 0.02275501 Iteration 2 RMS(Cart)= 0.02397577 RMS(Int)= 0.01129158 Iteration 3 RMS(Cart)= 0.00095641 RMS(Int)= 0.01124631 Iteration 4 RMS(Cart)= 0.00005463 RMS(Int)= 0.01124625 Iteration 5 RMS(Cart)= 0.00000307 RMS(Int)= 0.01124625 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.01124625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47788 0.00362 0.01056 0.02009 0.03066 3.50854 R2 2.90744 -0.00512 -0.00773 -0.02535 -0.03308 2.87435 R3 2.07031 -0.00406 -0.01308 -0.01871 -0.03179 2.03852 R4 2.07724 -0.00345 -0.01018 -0.01575 -0.02594 2.05130 R5 2.54600 0.00028 0.00116 0.00152 0.00268 2.54868 R6 2.92358 0.00918 0.00649 0.04329 0.04978 2.97336 R7 2.83537 -0.00087 -0.01813 -0.00582 -0.02395 2.81142 R8 2.07963 -0.00412 -0.01122 -0.01881 -0.03003 2.04960 R9 2.32169 0.01828 0.01473 0.02989 0.04462 2.36632 R10 2.43871 -0.02576 -0.01544 -0.05999 -0.07543 2.36328 R11 1.97845 -0.01557 -0.04390 -0.07070 -0.11460 1.86385 R12 1.97816 -0.01709 -0.04539 -0.07758 -0.12298 1.85519 R13 1.98182 -0.01679 -0.04165 -0.07519 -0.11685 1.86498 A1 1.96091 -0.00030 0.00402 -0.00330 0.00070 1.96161 A2 1.90559 0.00125 0.00407 0.00809 0.01212 1.91771 A3 1.92325 -0.00062 0.00122 -0.00719 -0.00600 1.91726 A4 1.87850 -0.00204 -0.01025 -0.01718 -0.02741 1.85109 A5 1.91309 0.00121 -0.00081 0.01127 0.01046 1.92356 A6 1.88022 0.00050 0.00153 0.00865 0.01018 1.89039 A7 1.69906 -0.00140 0.00040 -0.01137 -0.01097 1.68808 A8 1.93326 0.00441 0.01683 0.04197 0.05937 1.99263 A9 1.94424 0.00166 0.00873 0.01959 0.02962 1.97386 A10 1.91917 -0.00070 -0.00143 0.00287 0.00131 1.92048 A11 1.88934 -0.00505 -0.02714 -0.03301 -0.06152 1.82782 A12 1.90136 -0.00007 0.00848 -0.01538 -0.00950 1.89186 A13 1.87494 -0.00050 -0.00588 -0.01911 -0.02592 1.84902 A14 2.09218 -0.01377 -0.02848 -0.06785 -0.14273 1.94945 A15 1.94226 0.00798 0.00377 0.04913 0.00650 1.94877 A16 2.24817 0.00581 0.02997 0.03883 0.01388 2.26205 A17 1.91626 -0.00705 -0.01454 -0.05732 -0.07215 1.84411 A18 1.93040 0.00185 0.00483 0.00836 0.01273 1.94312 A19 1.99122 -0.00052 -0.00226 0.00493 0.00274 1.99396 A20 1.85822 0.00002 -0.00563 -0.01661 -0.02320 1.83502 A21 1.88179 0.00590 0.01623 0.05557 0.07208 1.95387 A22 1.88056 0.00005 0.00170 0.00561 0.00718 1.88774 D1 3.05373 0.00025 -0.00065 -0.02856 -0.02919 3.02454 D2 -1.14682 -0.00165 -0.00822 -0.04675 -0.05501 -1.20183 D3 0.91495 -0.00065 -0.00324 -0.03558 -0.03880 0.87615 D4 -3.05053 0.00065 0.00525 -0.04287 -0.03812 -3.08865 D5 -0.94649 -0.00163 -0.01185 -0.04303 -0.05438 -1.00086 D6 1.13011 -0.00166 -0.01456 -0.05259 -0.06714 1.06297 D7 1.13426 0.00063 0.00446 -0.03953 -0.03559 1.09868 D8 -3.04488 -0.00166 -0.01263 -0.03970 -0.05184 -3.09672 D9 -0.96828 -0.00168 -0.01534 -0.04926 -0.06460 -1.03288 D10 -0.90602 0.00052 0.00897 -0.04625 -0.03777 -0.94379 D11 1.19802 -0.00176 -0.00812 -0.04641 -0.05403 1.14399 D12 -3.00857 -0.00178 -0.01083 -0.05597 -0.06679 -3.07535 D13 -0.63297 0.00011 -0.04358 0.29996 0.24640 -0.38657 D14 2.54173 -0.00069 0.03179 -0.28642 -0.24641 2.29532 D15 -2.76934 -0.00142 -0.04800 0.27087 0.21459 -2.55475 D16 0.40536 -0.00222 0.02736 -0.31552 -0.27823 0.12714 D17 1.48013 0.00198 -0.03043 0.31995 0.28047 1.76060 D18 -1.62835 0.00118 0.04494 -0.26644 -0.21234 -1.84069 D19 -3.09171 0.00131 0.00660 0.06368 0.07012 -3.02159 D20 -1.04611 -0.00185 -0.00639 0.01350 0.00755 -1.03856 D21 1.07717 -0.00075 -0.00213 0.03071 0.02889 1.10606 D22 -0.96206 0.00450 0.01548 0.10638 0.12058 -0.84148 D23 1.08354 0.00134 0.00249 0.05621 0.05800 1.14154 D24 -3.07636 0.00243 0.00676 0.07342 0.07934 -2.99702 D25 1.08867 0.00150 0.00683 0.06071 0.06794 1.15662 D26 3.13427 -0.00166 -0.00616 0.01054 0.00537 3.13964 D27 -1.02563 -0.00057 -0.00190 0.02775 0.02671 -0.99892 Item Value Threshold Converged? Maximum Force 0.025762 0.000450 NO RMS Force 0.006338 0.000300 NO Maximum Displacement 0.249179 0.001800 NO RMS Displacement 0.084227 0.001200 NO Predicted change in Energy=-1.035128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006362 0.002420 0.017123 2 16 0 0.044028 0.069701 1.872159 3 1 0 1.385161 0.017033 2.004799 4 6 0 -1.407595 -0.121667 -0.529594 5 6 0 -1.483262 -0.257933 -2.095287 6 8 0 -0.454820 0.192903 -2.649417 7 8 0 -2.226019 -1.202823 -2.440950 8 7 0 -2.131323 -1.313498 -0.010827 9 1 0 -2.978992 -1.349992 -0.513748 10 1 0 -1.661328 -2.144407 -0.239900 11 1 0 -2.281237 -1.303791 0.964575 12 1 0 -1.997874 0.738177 -0.231938 13 1 0 0.404950 0.917859 -0.391261 14 1 0 0.618076 -0.822579 -0.334299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.856638 0.000000 3 H 2.419123 1.348705 0.000000 4 C 1.521043 2.812872 3.773840 0.000000 5 C 2.597891 4.263870 5.011403 1.573432 0.000000 6 O 2.712823 4.550679 5.007813 2.345290 1.252200 7 O 3.532458 5.037394 5.856053 2.343501 1.250595 8 N 2.510402 3.192339 4.265996 1.487737 2.424701 9 H 3.320117 4.104476 5.220887 1.994572 2.435378 10 H 2.730589 3.503042 4.357934 2.059072 2.651972 11 H 2.799457 2.849042 4.033499 2.095997 3.330666 12 H 2.149496 3.007232 4.119219 1.084601 2.174656 13 H 1.078740 2.443913 2.741059 2.094056 2.802059 14 H 1.085502 2.448296 2.600913 2.152385 2.799201 6 7 8 9 10 6 O 0.000000 7 O 2.264653 0.000000 8 N 3.470167 2.434484 0.000000 9 H 3.648705 2.074304 0.986308 0.000000 10 H 3.567135 2.459691 0.981722 1.562794 0.000000 11 H 4.317039 3.407469 0.986903 1.635370 1.594265 12 H 2.919339 2.949451 2.067866 2.324318 2.902174 13 H 2.522704 3.952280 3.399466 4.075440 3.697281 14 H 2.746285 3.559697 2.811553 3.639953 2.636631 11 12 13 14 11 H 0.000000 12 H 2.383604 0.000000 13 H 3.740270 2.414795 0.000000 14 H 3.213200 3.047890 1.754364 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 -0.791084 -0.714142 -0.181328 2 16 0 -2.501462 -0.027498 0.042797 3 1 0 -3.137853 -0.935226 -0.725344 4 6 0 0.276097 0.175175 0.438197 5 6 0 1.748547 -0.329077 0.207308 6 8 0 1.784081 -1.555795 -0.041502 7 8 0 2.492013 0.589350 -0.202250 8 7 0 0.263008 1.562725 -0.098362 9 1 0 1.056373 2.004520 0.286594 10 1 0 0.410215 1.571713 -1.068944 11 1 0 -0.566281 2.062894 0.091608 12 1 0 0.109261 0.267100 1.505940 13 1 0 -0.710598 -1.667828 0.316351 14 1 0 -0.588897 -0.862460 -1.237471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5442386 1.2073097 0.9903824 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 376.9842868551 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 -0.791084 -0.714142 -0.181328 2 S 2 2.0175 1.100 -2.501462 -0.027498 0.042797 3 H 3 1.4430 1.100 -3.137853 -0.935226 -0.725344 4 C 4 1.9255 1.100 0.276097 0.175175 0.438197 5 C 5 1.9255 1.100 1.748547 -0.329077 0.207308 6 O 6 1.7500 1.100 1.784081 -1.555795 -0.041502 7 O 7 1.7500 1.100 2.492013 0.589350 -0.202250 8 N 8 1.8300 1.100 0.263008 1.562725 -0.098362 9 H 9 1.4430 1.100 1.056373 2.004520 0.286594 10 H 10 1.4430 1.100 0.410215 1.571713 -1.068944 11 H 11 1.4430 1.100 -0.566281 2.062894 0.091608 12 H 12 1.4430 1.100 0.109261 0.267100 1.505940 13 H 13 1.4430 1.100 -0.710598 -1.667828 0.316351 14 H 14 1.4430 1.100 -0.588897 -0.862460 -1.237471 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.59D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.001793 0.001139 0.011810 Ang= 1.38 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. Keep R1 ints in memory in canonical form, NReq=34003392. 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= 5054412. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 353. Iteration 1 A*A^-1 deviation from orthogonality is 6.24D-15 for 1006 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 334. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-14 for 1203 1033. Error on total polarization charges = 0.00779 SCF Done: E(RB3LYP) = -721.903385101 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0054 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 -0.005092874 -0.003029418 -0.001979613 2 16 -0.001226029 0.001010771 -0.001163539 3 1 -0.000367392 -0.000801125 -0.000474660 4 6 -0.008696353 0.020078539 0.003393861 5 6 0.063000185 -0.043757940 0.020809759 6 8 -0.016415384 0.021179238 -0.017067548 7 8 -0.027436277 0.008566091 -0.019599671 8 7 0.012538091 0.026055549 0.003692980 9 1 -0.033144399 -0.004239421 -0.018533058 10 1 0.020896447 -0.033114580 -0.010005074 11 1 -0.007354817 0.001732812 0.035160878 12 1 -0.004079602 0.004903953 0.007761186 13 1 0.004016393 0.005583679 -0.002159969 14 1 0.003362010 -0.004168149 0.000164468 ------------------------------------------------------------------- Cartesian Forces: Max 0.063000185 RMS 0.018573338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040394290 RMS 0.012708573 Search for a local minimum. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.64D-02 DEPred=-1.04D-02 R=-1.58D+00 Trust test=-1.58D+00 RLast= 7.31D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73098. Iteration 1 RMS(Cart)= 0.06296826 RMS(Int)= 0.00716826 Iteration 2 RMS(Cart)= 0.00752905 RMS(Int)= 0.00207026 Iteration 3 RMS(Cart)= 0.00006615 RMS(Int)= 0.00206950 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00206950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50854 -0.00163 -0.02241 0.00000 -0.02241 3.48613 R2 2.87435 -0.00154 0.02418 0.00000 0.02418 2.89854 R3 2.03852 0.00705 0.02324 0.00000 0.02324 2.06176 R4 2.05130 0.00499 0.01896 0.00000 0.01896 2.07026 R5 2.54868 -0.00041 -0.00196 0.00000 -0.00196 2.54672 R6 2.97336 0.01608 -0.03639 0.00000 -0.03639 2.93697 R7 2.81142 0.01472 0.01751 0.00000 0.01751 2.82893 R8 2.04960 0.00823 0.02195 0.00000 0.02195 2.07155 R9 2.36632 0.00171 -0.03262 0.00000 -0.03262 2.33370 R10 2.36328 0.01524 0.05514 0.00000 0.05514 2.41842 R11 1.86385 0.03809 0.08377 0.00000 0.08377 1.94762 R12 1.85519 0.04039 0.08989 0.00000 0.08989 1.94508 R13 1.86498 0.03587 0.08541 0.00000 0.08541 1.95039 A1 1.96161 -0.00433 -0.00051 0.00000 -0.00051 1.96110 A2 1.91771 0.00015 -0.00886 0.00000 -0.00885 1.90887 A3 1.91726 0.00051 0.00438 0.00000 0.00439 1.92164 A4 1.85109 0.00287 0.02004 0.00000 0.02003 1.87112 A5 1.92356 0.00178 -0.00765 0.00000 -0.00765 1.91590 A6 1.89039 -0.00083 -0.00744 0.00000 -0.00745 1.88294 A7 1.68808 -0.00113 0.00802 0.00000 0.00802 1.69611 A8 1.99263 -0.00658 -0.04340 0.00000 -0.04350 1.94913 A9 1.97386 -0.00341 -0.02165 0.00000 -0.02185 1.95201 A10 1.92048 0.00244 -0.00096 0.00000 -0.00098 1.91950 A11 1.82782 0.00906 0.04497 0.00000 0.04523 1.87305 A12 1.89186 0.00143 0.00695 0.00000 0.00734 1.89919 A13 1.84902 -0.00240 0.01895 0.00000 0.01913 1.86815 A14 1.94945 0.02454 0.10433 0.00000 0.11369 2.06314 A15 1.94877 0.02238 -0.00475 0.00000 0.00461 1.95338 A16 2.26205 -0.01707 -0.01015 0.00000 -0.00072 2.26134 A17 1.84411 0.00405 0.05274 0.00000 0.05279 1.89690 A18 1.94312 -0.00292 -0.00930 0.00000 -0.00921 1.93391 A19 1.99396 -0.00048 -0.00200 0.00000 -0.00202 1.99194 A20 1.83502 -0.00068 0.01696 0.00000 0.01713 1.85214 A21 1.95387 -0.00180 -0.05269 0.00000 -0.05274 1.90113 A22 1.88774 0.00169 -0.00525 0.00000 -0.00523 1.88251 D1 3.02454 -0.00109 0.02133 0.00000 0.02133 3.04587 D2 -1.20183 -0.00012 0.04021 0.00000 0.04022 -1.16161 D3 0.87615 -0.00073 0.02836 0.00000 0.02836 0.90451 D4 -3.08865 -0.00219 0.02787 0.00000 0.02794 -3.06071 D5 -1.00086 0.00234 0.03975 0.00000 0.03966 -0.96120 D6 1.06297 -0.00122 0.04908 0.00000 0.04908 1.11206 D7 1.09868 -0.00174 0.02601 0.00000 0.02610 1.12477 D8 -3.09672 0.00278 0.03790 0.00000 0.03782 -3.05890 D9 -1.03288 -0.00078 0.04722 0.00000 0.04724 -0.98564 D10 -0.94379 -0.00328 0.02761 0.00000 0.02768 -0.91611 D11 1.14399 0.00125 0.03949 0.00000 0.03940 1.18340 D12 -3.07535 -0.00232 0.04882 0.00000 0.04883 -3.02653 D13 -0.38657 -0.02323 -0.18011 0.00000 -0.17967 -0.56625 D14 2.29532 0.02215 0.18012 0.00000 0.17990 2.47522 D15 -2.55475 -0.02137 -0.15686 0.00000 -0.15666 -2.71142 D16 0.12714 0.02400 0.20338 0.00000 0.20291 0.33005 D17 1.76060 -0.02352 -0.20502 0.00000 -0.20465 1.55595 D18 -1.84069 0.02186 0.15522 0.00000 0.15491 -1.68577 D19 -3.02159 0.00192 -0.05126 0.00000 -0.05123 -3.07282 D20 -1.03856 0.00196 -0.00552 0.00000 -0.00559 -1.04416 D21 1.10606 0.00156 -0.02112 0.00000 -0.02117 1.08489 D22 -0.84148 -0.00203 -0.08814 0.00000 -0.08794 -0.92943 D23 1.14154 -0.00199 -0.04240 0.00000 -0.04230 1.09924 D24 -2.99702 -0.00240 -0.05800 0.00000 -0.05788 -3.05490 D25 1.15662 0.00249 -0.04967 0.00000 -0.04971 1.10691 D26 3.13964 0.00253 -0.00392 0.00000 -0.00407 3.13557 D27 -0.99892 0.00213 -0.01952 0.00000 -0.01965 -1.01857 Item Value Threshold Converged? Maximum Force 0.040394 0.000450 NO RMS Force 0.012709 0.000300 NO Maximum Displacement 0.183359 0.001800 NO RMS Displacement 0.062672 0.001200 NO Predicted change in Energy=-4.150621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011795 -0.007323 0.021633 2 16 0 0.020385 0.048326 1.865553 3 1 0 1.358068 0.030810 2.028363 4 6 0 -1.404972 -0.136552 -0.551721 5 6 0 -1.386233 -0.298245 -2.097350 6 8 0 -0.490136 0.266243 -2.732519 7 8 0 -2.277113 -1.122976 -2.502281 8 7 0 -2.127878 -1.320308 0.011438 9 1 0 -3.044384 -1.399251 -0.453318 10 1 0 -1.623489 -2.191931 -0.201418 11 1 0 -2.272706 -1.279674 1.032520 12 1 0 -1.994859 0.751400 -0.296250 13 1 0 0.435393 0.918584 -0.370314 14 1 0 0.632256 -0.837701 -0.332902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.844780 0.000000 3 H 2.416789 1.347668 0.000000 4 C 1.533839 2.812301 3.784076 0.000000 5 C 2.555231 4.219394 4.965981 1.554177 0.000000 6 O 2.812850 4.631456 5.112463 2.398968 1.234939 7 O 3.585237 5.072320 5.922204 2.353370 1.279773 8 N 2.510425 3.150545 4.247979 1.497004 2.457975 9 H 3.391648 4.106757 5.252180 2.071658 2.581574 10 H 2.737959 3.463156 4.336148 2.096436 2.690148 11 H 2.803518 2.777732 3.986425 2.137641 3.397812 12 H 2.168725 3.037913 4.143090 1.096216 2.171668 13 H 1.091036 2.434888 2.719030 2.129122 2.789560 14 H 1.095535 2.447986 2.618527 2.165593 2.734701 6 7 8 9 10 6 O 0.000000 7 O 2.275133 0.000000 8 N 3.567723 2.525865 0.000000 9 H 3.806943 2.205286 1.030637 0.000000 10 H 3.705885 2.619897 1.029292 1.646431 0.000000 11 H 4.443302 3.538276 1.032102 1.678541 1.666223 12 H 2.904303 2.908527 2.098651 2.398223 2.968182 13 H 2.619573 4.008858 3.424723 4.181877 3.734009 14 H 2.869951 3.640332 2.823087 3.721226 2.634315 11 12 13 14 11 H 0.000000 12 H 2.442967 0.000000 13 H 3.759531 2.437121 0.000000 14 H 3.240142 3.070557 1.767680 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 -0.796939 -0.724421 -0.195760 2 16 0 -2.498844 -0.058618 0.056111 3 1 0 -3.151139 -0.981633 -0.677894 4 6 0 0.280265 0.181551 0.413757 5 6 0 1.711480 -0.332630 0.093276 6 8 0 1.885068 -1.551155 -0.007415 7 8 0 2.522774 0.628582 -0.142717 8 7 0 0.184974 1.584061 -0.100932 9 1 0 0.967338 2.131807 0.286489 10 1 0 0.299062 1.606729 -1.123630 11 1 0 -0.702212 2.058589 0.129195 12 1 0 0.157319 0.229730 1.501991 13 1 0 -0.713379 -1.697458 0.290631 14 1 0 -0.601871 -0.864720 -1.264619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4716808 1.1922551 0.9738033 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 374.0607721821 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 -0.796939 -0.724421 -0.195760 2 S 2 2.0175 1.100 -2.498844 -0.058618 0.056111 3 H 3 1.4430 1.100 -3.151139 -0.981633 -0.677894 4 C 4 1.9255 1.100 0.280265 0.181551 0.413757 5 C 5 1.9255 1.100 1.711480 -0.332630 0.093276 6 O 6 1.7500 1.100 1.885068 -1.551155 -0.007415 7 O 7 1.7500 1.100 2.522774 0.628582 -0.142717 8 N 8 1.8300 1.100 0.184974 1.584061 -0.100932 9 H 9 1.4430 1.100 0.967338 2.131807 0.286489 10 H 10 1.4430 1.100 0.299062 1.606729 -1.123630 11 H 11 1.4430 1.100 -0.702212 2.058589 0.129195 12 H 12 1.4430 1.100 0.157319 0.229730 1.501991 13 H 13 1.4430 1.100 -0.713379 -1.697458 0.290631 14 H 14 1.4430 1.100 -0.601871 -0.864720 -1.264619 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.89D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000253 0.000408 0.002732 Ang= 0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.001526 -0.000712 -0.009081 Ang= -1.06 deg. Keep R1 ints in memory in canonical form, NReq=34019667. 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= 5101248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 846. Iteration 1 A*A^-1 deviation from orthogonality is 7.23D-15 for 994 173. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 495. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-12 for 1020 878. Error on total polarization charges = 0.00771 SCF Done: E(RB3LYP) = -721.921941459 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 -0.001322925 -0.001180113 -0.005455125 2 16 -0.001058100 0.001331814 0.002538632 3 1 0.000166941 -0.000867639 -0.000529394 4 6 0.009907185 0.014413249 0.006652211 5 6 -0.017735780 -0.036961133 -0.007372538 6 8 0.005352335 0.012591107 -0.003401969 7 8 0.008785960 0.016560305 0.002665509 8 7 -0.006442668 -0.006173250 0.009264574 9 1 0.005366540 0.000047982 -0.004053799 10 1 -0.002426243 0.003087775 0.000141655 11 1 0.002026956 0.000694717 -0.004459153 12 1 -0.001125308 -0.002596813 0.002736744 13 1 -0.001088859 -0.001269585 -0.000979778 14 1 -0.000406034 0.000321585 0.002252431 ------------------------------------------------------------------- Cartesian Forces: Max 0.036961133 RMS 0.008396402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017637949 RMS 0.003892889 Search for a local minimum. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00230 0.00231 0.00274 0.03715 Eigenvalues --- 0.04328 0.04600 0.05061 0.05320 0.05744 Eigenvalues --- 0.05862 0.06828 0.11199 0.13570 0.14720 Eigenvalues --- 0.16000 0.16021 0.16027 0.16676 0.17797 Eigenvalues --- 0.20714 0.22239 0.24335 0.25070 0.25987 Eigenvalues --- 0.27123 0.28014 0.29676 0.31817 0.32043 Eigenvalues --- 0.32077 0.32124 0.32278 0.38167 0.56920 Eigenvalues --- 1.00237 RFO step: Lambda=-8.39336998D-03 EMin= 2.25956695D-03 Quartic linear search produced a step of 0.00473. Iteration 1 RMS(Cart)= 0.07128754 RMS(Int)= 0.00442479 Iteration 2 RMS(Cart)= 0.00449743 RMS(Int)= 0.00126281 Iteration 3 RMS(Cart)= 0.00001946 RMS(Int)= 0.00126270 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48613 0.00206 0.00004 0.01287 0.01291 3.49904 R2 2.89854 -0.00442 -0.00004 -0.02869 -0.02874 2.86980 R3 2.06176 -0.00114 -0.00004 -0.00461 -0.00465 2.05711 R4 2.07026 -0.00122 -0.00003 -0.00562 -0.00566 2.06460 R5 2.54672 0.00008 0.00000 0.00022 0.00022 2.54694 R6 2.93697 0.00885 0.00006 0.05734 0.05740 2.99437 R7 2.82893 0.00292 -0.00003 0.02549 0.02546 2.85439 R8 2.07155 -0.00087 -0.00004 -0.00637 -0.00641 2.06514 R9 2.33370 0.01140 0.00006 0.01967 0.01973 2.35342 R10 2.41842 -0.01764 -0.00010 -0.06498 -0.06508 2.35334 R11 1.94762 -0.00295 -0.00015 -0.02254 -0.02269 1.92494 R12 1.94508 -0.00381 -0.00016 -0.03012 -0.03027 1.91481 R13 1.95039 -0.00468 -0.00015 -0.03460 -0.03475 1.91564 A1 1.96110 -0.00140 0.00000 -0.01463 -0.01465 1.94645 A2 1.90887 0.00101 0.00002 0.00672 0.00664 1.91551 A3 1.92164 -0.00031 -0.00001 -0.01199 -0.01192 1.90973 A4 1.87112 -0.00074 -0.00003 -0.00831 -0.00839 1.86273 A5 1.91590 0.00135 0.00001 0.01909 0.01908 1.93498 A6 1.88294 0.00015 0.00001 0.01028 0.01029 1.89323 A7 1.69611 -0.00137 -0.00001 -0.01870 -0.01871 1.67739 A8 1.94913 0.00158 0.00008 0.03096 0.03103 1.98016 A9 1.95201 0.00100 0.00004 0.01427 0.01429 1.96630 A10 1.91950 0.00004 0.00000 0.01188 0.01217 1.93167 A11 1.87305 -0.00216 -0.00008 -0.01165 -0.01236 1.86070 A12 1.89919 0.00041 -0.00001 -0.02279 -0.02338 1.87582 A13 1.86815 -0.00101 -0.00003 -0.02654 -0.02691 1.84124 A14 2.06314 -0.00744 -0.00014 -0.05403 -0.05977 2.00338 A15 1.95338 0.00727 0.00005 0.06716 0.06161 2.01499 A16 2.26134 0.00120 0.00006 0.00585 0.00028 2.26162 A17 1.89690 -0.00436 -0.00009 -0.06128 -0.06171 1.83520 A18 1.93391 0.00052 0.00002 0.00046 -0.00004 1.93387 A19 1.99194 -0.00038 0.00000 0.01166 0.01178 2.00372 A20 1.85214 -0.00010 -0.00003 -0.02120 -0.02241 1.82974 A21 1.90113 0.00397 0.00009 0.06065 0.06108 1.96220 A22 1.88251 0.00050 0.00001 0.00904 0.00895 1.89146 D1 3.04587 -0.00013 -0.00004 -0.06162 -0.06158 2.98429 D2 -1.16161 -0.00127 -0.00007 -0.07676 -0.07683 -1.23844 D3 0.90451 -0.00066 -0.00005 -0.06730 -0.06742 0.83708 D4 -3.06071 0.00014 -0.00005 -0.08446 -0.08452 3.13795 D5 -0.96120 -0.00084 -0.00007 -0.06792 -0.06778 -1.02898 D6 1.11206 -0.00145 -0.00009 -0.08424 -0.08434 1.02772 D7 1.12477 0.00021 -0.00004 -0.07856 -0.07871 1.04606 D8 -3.05890 -0.00076 -0.00007 -0.06203 -0.06197 -3.12087 D9 -0.98564 -0.00137 -0.00008 -0.07835 -0.07853 -1.06417 D10 -0.91611 -0.00027 -0.00005 -0.09623 -0.09640 -1.01251 D11 1.18340 -0.00124 -0.00007 -0.07969 -0.07965 1.10375 D12 -3.02653 -0.00185 -0.00008 -0.09602 -0.09621 -3.12274 D13 -0.56625 -0.00525 0.00032 -0.09156 -0.09102 -0.65727 D14 2.47522 0.00456 -0.00031 0.08707 0.08667 2.56189 D15 -2.71142 -0.00602 0.00027 -0.12094 -0.12034 -2.83176 D16 0.33005 0.00378 -0.00036 0.05770 0.05735 0.38740 D17 1.55595 -0.00390 0.00036 -0.07211 -0.07183 1.48412 D18 -1.68577 0.00590 -0.00027 0.10652 0.10586 -1.57991 D19 -3.07282 0.00166 0.00009 0.10273 0.10242 -2.97040 D20 -1.04416 -0.00074 0.00001 0.04118 0.04153 -1.00263 D21 1.08489 0.00003 0.00004 0.06191 0.06209 1.14698 D22 -0.92943 0.00280 0.00015 0.14244 0.14199 -0.78743 D23 1.09924 0.00039 0.00007 0.08089 0.08110 1.18034 D24 -3.05490 0.00117 0.00010 0.10162 0.10166 -2.95324 D25 1.10691 0.00168 0.00009 0.09682 0.09662 1.20353 D26 3.13557 -0.00072 0.00001 0.03527 0.03573 -3.11188 D27 -1.01857 0.00005 0.00003 0.05600 0.05629 -0.96228 Item Value Threshold Converged? Maximum Force 0.017638 0.000450 NO RMS Force 0.003893 0.000300 NO Maximum Displacement 0.210511 0.001800 NO RMS Displacement 0.071057 0.001200 NO Predicted change in Energy=-5.290551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032532 -0.030375 0.023124 2 16 0 0.013904 0.159724 1.864858 3 1 0 1.345106 0.035710 2.035290 4 6 0 -1.372616 -0.162073 -0.537647 5 6 0 -1.410286 -0.322213 -2.113634 6 8 0 -0.565968 0.356749 -2.727723 7 8 0 -2.329316 -1.035998 -2.557206 8 7 0 -2.119081 -1.344047 0.034425 9 1 0 -2.963777 -1.423604 -0.529288 10 1 0 -1.612622 -2.205338 -0.134090 11 1 0 -2.320388 -1.280508 1.025914 12 1 0 -1.973665 0.714183 -0.282344 13 1 0 0.470425 0.855374 -0.433703 14 1 0 0.641880 -0.896183 -0.246541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.851613 0.000000 3 H 2.403337 1.347785 0.000000 4 C 1.518633 2.792493 3.747683 0.000000 5 C 2.594730 4.253115 4.993382 1.584551 0.000000 6 O 2.841694 4.633236 5.142135 2.390877 1.245378 7 O 3.639739 5.145394 5.978373 2.399508 1.245336 8 N 2.520972 3.187701 4.231758 1.510476 2.482075 9 H 3.350240 4.135874 5.222368 2.030597 2.477207 10 H 2.731613 3.497842 4.298448 2.096519 2.739652 11 H 2.846867 2.868278 4.023321 2.143337 3.406374 12 H 2.161598 2.977975 4.104387 1.092825 2.178334 13 H 1.088574 2.444529 2.744602 2.107795 2.783155 14 H 1.092542 2.442806 2.563142 2.163759 2.833172 6 7 8 9 10 6 O 0.000000 7 O 2.253490 0.000000 8 N 3.596433 2.618328 0.000000 9 H 3.708404 2.159914 1.018633 0.000000 10 H 3.792981 2.784330 1.013272 1.610252 0.000000 11 H 4.455154 3.591464 1.013712 1.689106 1.643731 12 H 2.844161 2.892165 2.087535 2.368847 2.945494 13 H 2.566177 3.990626 3.429597 4.122696 3.714405 14 H 3.030677 3.766527 2.811126 3.654981 2.609466 11 12 13 14 11 H 0.000000 12 H 2.410509 0.000000 13 H 3.805406 2.452840 0.000000 14 H 3.246826 3.071749 1.769852 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 -0.814339 -0.697477 -0.282531 2 16 0 -2.514023 -0.076976 0.110570 3 1 0 -3.166662 -0.904650 -0.729396 4 6 0 0.257024 0.177791 0.343834 5 6 0 1.731799 -0.315777 0.040133 6 8 0 1.877253 -1.552608 0.032593 7 8 0 2.585547 0.584264 -0.068962 8 7 0 0.178635 1.613839 -0.117856 9 1 0 1.029656 2.052216 0.230285 10 1 0 0.250946 1.671902 -1.126875 11 1 0 -0.657489 2.108562 0.171557 12 1 0 0.139967 0.213443 1.429786 13 1 0 -0.683057 -1.696524 0.129371 14 1 0 -0.688748 -0.750670 -1.366525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4838244 1.1696178 0.9589329 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 372.8280140605 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 -0.814339 -0.697477 -0.282531 2 S 2 2.0175 1.100 -2.514023 -0.076976 0.110570 3 H 3 1.4430 1.100 -3.166662 -0.904650 -0.729396 4 C 4 1.9255 1.100 0.257024 0.177791 0.343834 5 C 5 1.9255 1.100 1.731799 -0.315777 0.040133 6 O 6 1.7500 1.100 1.877253 -1.552608 0.032593 7 O 7 1.7500 1.100 2.585547 0.584264 -0.068962 8 N 8 1.8300 1.100 0.178635 1.613839 -0.117856 9 H 9 1.4430 1.100 1.029656 2.052216 0.230285 10 H 10 1.4430 1.100 0.250946 1.671902 -1.126875 11 H 11 1.4430 1.100 -0.657489 2.108562 0.171557 12 H 12 1.4430 1.100 0.139967 0.213443 1.429786 13 H 13 1.4430 1.100 -0.683057 -1.696524 0.129371 14 H 14 1.4430 1.100 -0.688748 -0.750670 -1.366525 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 3.05D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005433 -0.000422 0.001926 Ang= -0.66 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. Keep R1 ints in memory in canonical form, NReq=34038573. 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= 5156163. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 798. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 985 161. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-12 for 1081 1061. Error on total polarization charges = 0.00768 SCF Done: E(RB3LYP) = -721.924774337 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 -0.001456742 -0.000566012 -0.001112183 2 16 0.000846901 0.001067919 0.000062672 3 1 -0.000035542 -0.000513904 0.000952715 4 6 0.001478033 -0.001150117 -0.002325441 5 6 0.006563167 0.014695381 0.001376631 6 8 0.005051477 0.001119865 0.000617757 7 8 -0.011676998 -0.012270944 0.002876473 8 7 0.005596350 0.006509658 -0.007338011 9 1 -0.009065874 -0.001350051 -0.004771136 10 1 0.006471146 -0.008330893 0.000381079 11 1 -0.003841786 0.001165648 0.008255866 12 1 -0.000748258 0.000504324 0.001355335 13 1 0.000545040 -0.000177664 -0.000873364 14 1 0.000273089 -0.000703211 0.000541607 ------------------------------------------------------------------- Cartesian Forces: Max 0.014695381 RMS 0.004960640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014620196 RMS 0.003649041 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 2 4 5 DE= -2.83D-03 DEPred=-5.29D-03 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 4.72D-01 DXNew= 4.2426D-01 1.4167D+00 Trust test= 5.35D-01 RLast= 4.72D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00230 0.00232 0.00274 0.03725 Eigenvalues --- 0.04265 0.04694 0.04980 0.05566 0.05863 Eigenvalues --- 0.06043 0.07113 0.11122 0.13379 0.14470 Eigenvalues --- 0.16020 0.16027 0.16034 0.16672 0.17861 Eigenvalues --- 0.21901 0.22510 0.24360 0.25986 0.26368 Eigenvalues --- 0.27447 0.29005 0.29740 0.31837 0.32065 Eigenvalues --- 0.32074 0.32124 0.32283 0.43758 0.60008 Eigenvalues --- 0.98844 RFO step: Lambda=-3.00996311D-03 EMin= 2.21564846D-03 Quartic linear search produced a step of -0.24680. Iteration 1 RMS(Cart)= 0.07273940 RMS(Int)= 0.00447959 Iteration 2 RMS(Cart)= 0.00410420 RMS(Int)= 0.00025442 Iteration 3 RMS(Cart)= 0.00002829 RMS(Int)= 0.00025393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49904 0.00108 -0.00319 0.00653 0.00334 3.50238 R2 2.86980 -0.00009 0.00709 -0.00639 0.00070 2.87050 R3 2.05711 0.00044 0.00115 -0.00109 0.00006 2.05716 R4 2.06460 0.00058 0.00140 -0.00075 0.00065 2.06525 R5 2.54694 0.00012 -0.00005 0.00047 0.00041 2.54736 R6 2.99437 -0.00519 -0.01417 -0.00022 -0.01438 2.97998 R7 2.85439 0.00066 -0.00628 0.00438 -0.00190 2.85249 R8 2.06514 0.00113 0.00158 0.00049 0.00207 2.06721 R9 2.35342 0.00374 -0.00487 0.00714 0.00227 2.35570 R10 2.35334 0.01462 0.01606 0.00342 0.01949 2.37283 R11 1.92494 0.01027 0.00560 0.01440 0.01999 1.94493 R12 1.91481 0.01025 0.00747 0.01320 0.02067 1.93548 R13 1.91564 0.00891 0.00858 0.00959 0.01816 1.93380 A1 1.94645 0.00034 0.00362 -0.00122 0.00239 1.94885 A2 1.91551 -0.00015 -0.00164 0.00209 0.00047 1.91598 A3 1.90973 -0.00011 0.00294 -0.00237 0.00055 1.91028 A4 1.86273 0.00023 0.00207 -0.00141 0.00067 1.86340 A5 1.93498 -0.00020 -0.00471 0.00229 -0.00241 1.93257 A6 1.89323 -0.00011 -0.00254 0.00075 -0.00179 1.89145 A7 1.67739 0.00230 0.00462 0.00610 0.01071 1.68811 A8 1.98016 0.00206 -0.00766 0.01325 0.00549 1.98565 A9 1.96630 0.00096 -0.00353 0.00340 -0.00014 1.96616 A10 1.93167 -0.00033 -0.00300 0.01196 0.00884 1.94051 A11 1.86070 -0.00350 0.00305 -0.02463 -0.02142 1.83928 A12 1.87582 0.00001 0.00577 -0.00025 0.00557 1.88139 A13 1.84124 0.00059 0.00664 -0.00623 0.00050 1.84174 A14 2.00338 0.00252 0.01475 -0.00738 0.00848 2.01186 A15 2.01499 -0.01108 -0.01521 -0.01851 -0.03260 1.98240 A16 2.26162 0.00881 -0.00007 0.02550 0.02655 2.28817 A17 1.83520 0.00144 0.01523 -0.00604 0.00926 1.84445 A18 1.93387 -0.00026 0.00001 0.00030 0.00042 1.93429 A19 2.00372 -0.00001 -0.00291 -0.00028 -0.00321 2.00051 A20 1.82974 0.00044 0.00553 0.00019 0.00597 1.83570 A21 1.96220 -0.00142 -0.01507 0.00535 -0.00979 1.95242 A22 1.89146 -0.00014 -0.00221 0.00046 -0.00173 1.88973 D1 2.98429 -0.00068 0.01520 -0.11146 -0.09628 2.88801 D2 -1.23844 -0.00029 0.01896 -0.11263 -0.09367 -1.33211 D3 0.83708 -0.00058 0.01664 -0.11189 -0.09523 0.74185 D4 3.13795 0.00067 0.02086 -0.11945 -0.09855 3.03940 D5 -1.02898 -0.00170 0.01673 -0.13951 -0.12286 -1.15184 D6 1.02772 -0.00055 0.02081 -0.13714 -0.11634 0.91138 D7 1.04606 0.00051 0.01943 -0.12041 -0.10093 0.94513 D8 -3.12087 -0.00185 0.01529 -0.14048 -0.12524 3.03708 D9 -1.06417 -0.00070 0.01938 -0.13811 -0.11871 -1.18288 D10 -1.01251 0.00062 0.02379 -0.12173 -0.09788 -1.11039 D11 1.10375 -0.00174 0.01966 -0.14179 -0.12218 0.98157 D12 -3.12274 -0.00059 0.02374 -0.13942 -0.11566 3.04479 D13 -0.65727 0.00124 0.02246 -0.04707 -0.02465 -0.68192 D14 2.56189 -0.00230 -0.02139 -0.04365 -0.06505 2.49684 D15 -2.83176 0.00122 0.02970 -0.04213 -0.01250 -2.84426 D16 0.38740 -0.00232 -0.01415 -0.03871 -0.05290 0.33449 D17 1.48412 0.00217 0.01773 -0.02341 -0.00562 1.47850 D18 -1.57991 -0.00137 -0.02613 -0.01999 -0.04602 -1.62593 D19 -2.97040 0.00012 -0.02528 0.15714 0.13191 -2.83849 D20 -1.00263 0.00127 -0.01025 0.15433 0.14398 -0.85865 D21 1.14698 0.00087 -0.01532 0.15498 0.13959 1.28657 D22 -0.78743 0.00084 -0.03504 0.15846 0.12356 -0.66387 D23 1.18034 0.00199 -0.02002 0.15564 0.13563 1.31596 D24 -2.95324 0.00159 -0.02509 0.15629 0.13124 -2.82200 D25 1.20353 -0.00041 -0.02385 0.14460 0.12082 1.32435 D26 -3.11188 0.00074 -0.00882 0.14179 0.13288 -2.97900 D27 -0.96228 0.00034 -0.01389 0.14244 0.12850 -0.83378 Item Value Threshold Converged? Maximum Force 0.014620 0.000450 NO RMS Force 0.003649 0.000300 NO Maximum Displacement 0.235034 0.001800 NO RMS Displacement 0.072737 0.001200 NO Predicted change in Energy=-2.424901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041223 -0.040641 0.020657 2 16 0 0.045476 0.284099 1.845363 3 1 0 1.344126 -0.010311 2.054985 4 6 0 -1.371763 -0.148248 -0.526392 5 6 0 -1.437207 -0.278590 -2.096572 6 8 0 -0.617385 0.420784 -2.723256 7 8 0 -2.345293 -1.046498 -2.499496 8 7 0 -2.111413 -1.351371 0.006446 9 1 0 -2.907568 -1.492871 -0.630261 10 1 0 -1.542220 -2.198074 -0.083651 11 1 0 -2.412666 -1.269445 0.980985 12 1 0 -1.974544 0.717656 -0.237380 13 1 0 0.518068 0.786800 -0.501855 14 1 0 0.607290 -0.951888 -0.188136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.853382 0.000000 3 H 2.415981 1.348002 0.000000 4 C 1.519004 2.796554 3.749478 0.000000 5 C 2.593268 4.248979 5.004320 1.576940 0.000000 6 O 2.859325 4.618479 5.183141 2.391463 1.246581 7 O 3.613638 5.134595 5.952209 2.376500 1.255647 8 N 2.520329 3.272392 4.235057 1.509471 2.455218 9 H 3.350826 4.243443 5.242655 2.043892 2.405516 10 H 2.678188 3.521797 4.206075 2.104011 2.783397 11 H 2.907535 3.033663 4.105165 2.147731 3.377081 12 H 2.169082 2.933646 4.098591 1.093921 2.176656 13 H 1.088604 2.446525 2.802711 2.108644 2.738847 14 H 1.092885 2.445080 2.541867 2.162616 2.876704 6 7 8 9 10 6 O 0.000000 7 O 2.277861 0.000000 8 N 3.581051 2.535230 0.000000 9 H 3.645222 2.002359 1.029213 0.000000 10 H 3.831612 2.794166 1.024210 1.631034 0.000000 11 H 4.449866 3.488265 1.023324 1.700283 1.659361 12 H 2.847734 2.892553 2.087835 2.431320 2.951613 13 H 2.521477 3.943398 3.426998 4.116840 3.650912 14 H 3.132234 3.750877 2.754778 3.583625 2.486824 11 12 13 14 11 H 0.000000 12 H 2.371695 0.000000 13 H 3.875069 2.507558 0.000000 14 H 3.253894 3.075007 1.769015 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 -0.826411 -0.643226 -0.351071 2 16 0 -2.523065 -0.084459 0.143064 3 1 0 -3.191995 -0.727672 -0.834647 4 6 0 0.254882 0.176857 0.331308 5 6 0 1.716895 -0.348756 0.061142 6 8 0 1.842453 -1.588918 0.047136 7 8 0 2.565751 0.568316 -0.061626 8 7 0 0.259100 1.619012 -0.114420 9 1 0 1.176921 1.993164 0.162878 10 1 0 0.240515 1.684360 -1.136374 11 1 0 -0.510172 2.182335 0.257171 12 1 0 0.104781 0.205631 1.414500 13 1 0 -0.675751 -1.677304 -0.046039 14 1 0 -0.726786 -0.586693 -1.437936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4155674 1.1716755 0.9608750 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 372.6029777135 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 -0.826411 -0.643226 -0.351071 2 S 2 2.0175 1.100 -2.523065 -0.084459 0.143064 3 H 3 1.4430 1.100 -3.191995 -0.727672 -0.834647 4 C 4 1.9255 1.100 0.254882 0.176857 0.331308 5 C 5 1.9255 1.100 1.716895 -0.348756 0.061142 6 O 6 1.7500 1.100 1.842453 -1.588918 0.047136 7 O 7 1.7500 1.100 2.565751 0.568316 -0.061626 8 N 8 1.8300 1.100 0.259100 1.619012 -0.114420 9 H 9 1.4430 1.100 1.176921 1.993164 0.162878 10 H 10 1.4430 1.100 0.240515 1.684360 -1.136374 11 H 11 1.4430 1.100 -0.510172 2.182335 0.257171 12 H 12 1.4430 1.100 0.104781 0.205631 1.414500 13 H 13 1.4430 1.100 -0.675751 -1.677304 -0.046039 14 H 14 1.4430 1.100 -0.726786 -0.586693 -1.437936 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.007798 -0.000111 0.007092 Ang= -1.21 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. Keep R1 ints in memory in canonical form, NReq=34024783. 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= 5116908. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 6.91D-15 for 1033 455. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-13 for 883 879. Error on total polarization charges = 0.00779 SCF Done: E(RB3LYP) = -721.927098242 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 -0.001521777 0.000234416 -0.000772125 2 16 -0.000442651 -0.000303941 -0.000115632 3 1 0.000092348 -0.000169387 0.000221035 4 6 -0.001194540 -0.001492037 0.000400121 5 6 0.004128822 0.005958205 0.001395891 6 8 -0.001931609 -0.002140929 -0.000787834 7 8 -0.002751882 -0.002074360 -0.003134742 8 7 0.003954476 -0.000953550 0.004889369 9 1 -0.001768023 0.000995914 -0.004909469 10 1 0.000749556 -0.000546338 0.001824792 11 1 -0.000248456 0.000184885 0.000424633 12 1 0.000209792 0.000615299 0.000755713 13 1 0.000351138 0.000189959 -0.000823642 14 1 0.000372806 -0.000498135 0.000631888 ------------------------------------------------------------------- Cartesian Forces: Max 0.005958205 RMS 0.002000355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004270862 RMS 0.001316748 Search for a local minimum. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.32D-03 DEPred=-2.42D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 5.61D-01 DXNew= 7.1352D-01 1.6840D+00 Trust test= 9.58D-01 RLast= 5.61D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00230 0.00256 0.00309 0.03883 Eigenvalues --- 0.04183 0.04685 0.05008 0.05578 0.05867 Eigenvalues --- 0.06035 0.07108 0.11133 0.13457 0.14544 Eigenvalues --- 0.15892 0.16024 0.16033 0.16586 0.18132 Eigenvalues --- 0.21727 0.22222 0.24330 0.25984 0.26584 Eigenvalues --- 0.27814 0.29520 0.31161 0.31820 0.32003 Eigenvalues --- 0.32092 0.32193 0.34318 0.40439 0.56854 Eigenvalues --- 0.99546 RFO step: Lambda=-1.67554206D-03 EMin= 1.83767023D-03 Quartic linear search produced a step of 0.27171. Iteration 1 RMS(Cart)= 0.08152055 RMS(Int)= 0.00739517 Iteration 2 RMS(Cart)= 0.00783717 RMS(Int)= 0.00006349 Iteration 3 RMS(Cart)= 0.00006117 RMS(Int)= 0.00002742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50238 0.00000 0.00091 0.00093 0.00183 3.50422 R2 2.87050 -0.00139 0.00019 -0.00609 -0.00590 2.86460 R3 2.05716 0.00069 0.00002 0.00147 0.00149 2.05865 R4 2.06525 0.00050 0.00018 0.00106 0.00123 2.06649 R5 2.54736 0.00017 0.00011 0.00087 0.00098 2.54834 R6 2.97998 0.00240 -0.00391 0.00962 0.00572 2.98570 R7 2.85249 -0.00030 -0.00052 -0.00257 -0.00309 2.84940 R8 2.06721 0.00057 0.00056 0.00114 0.00170 2.06891 R9 2.35570 -0.00208 0.00062 -0.00133 -0.00071 2.35499 R10 2.37283 0.00427 0.00529 0.00734 0.01263 2.38546 R11 1.94493 0.00427 0.00543 0.01224 0.01767 1.96260 R12 1.93548 0.00068 0.00562 -0.00057 0.00505 1.94052 R13 1.93380 0.00050 0.00494 -0.00096 0.00397 1.93778 A1 1.94885 -0.00121 0.00065 -0.00630 -0.00566 1.94319 A2 1.91598 0.00080 0.00013 0.00927 0.00941 1.92539 A3 1.91028 -0.00018 0.00015 -0.00698 -0.00685 1.90342 A4 1.86340 0.00022 0.00018 0.00282 0.00300 1.86640 A5 1.93257 0.00058 -0.00066 0.00090 0.00021 1.93278 A6 1.89145 -0.00016 -0.00049 0.00092 0.00045 1.89189 A7 1.68811 0.00040 0.00291 0.00327 0.00618 1.69429 A8 1.98565 0.00036 0.00149 0.00664 0.00812 1.99377 A9 1.96616 -0.00195 -0.00004 -0.00977 -0.00984 1.95632 A10 1.94051 0.00034 0.00240 -0.00360 -0.00122 1.93929 A11 1.83928 0.00171 -0.00582 0.01195 0.00615 1.84543 A12 1.88139 -0.00081 0.00151 -0.00677 -0.00528 1.87611 A13 1.84174 0.00043 0.00014 0.00192 0.00204 1.84378 A14 2.01186 0.00190 0.00231 0.00677 0.00900 2.02086 A15 1.98240 0.00125 -0.00886 0.00527 -0.00367 1.97873 A16 2.28817 -0.00314 0.00721 -0.01227 -0.00513 2.28304 A17 1.84445 -0.00396 0.00252 -0.03048 -0.02797 1.81649 A18 1.93429 0.00111 0.00011 0.00949 0.00961 1.94390 A19 2.00051 0.00037 -0.00087 0.00275 0.00184 2.00234 A20 1.83570 0.00134 0.00162 0.00858 0.01026 1.84597 A21 1.95242 0.00196 -0.00266 0.01346 0.01074 1.96315 A22 1.88973 -0.00070 -0.00047 -0.00313 -0.00362 1.88612 D1 2.88801 -0.00025 -0.02616 -0.04097 -0.06711 2.82090 D2 -1.33211 -0.00021 -0.02545 -0.03542 -0.06086 -1.39297 D3 0.74185 -0.00003 -0.02587 -0.03294 -0.05885 0.68301 D4 3.03940 -0.00028 -0.02678 -0.02188 -0.04865 2.99075 D5 -1.15184 0.00077 -0.03338 -0.00859 -0.04199 -1.19383 D6 0.91138 0.00026 -0.03161 -0.01509 -0.04670 0.86468 D7 0.94513 -0.00070 -0.02742 -0.03135 -0.05875 0.88638 D8 3.03708 0.00035 -0.03403 -0.01805 -0.05210 2.98499 D9 -1.18288 -0.00016 -0.03226 -0.02456 -0.05681 -1.23969 D10 -1.11039 -0.00095 -0.02659 -0.03459 -0.06116 -1.17155 D11 0.98157 0.00010 -0.03320 -0.02129 -0.05451 0.92706 D12 3.04479 -0.00040 -0.03143 -0.02780 -0.05922 2.98557 D13 -0.68192 -0.00010 -0.00670 0.05348 0.04681 -0.63511 D14 2.49684 -0.00020 -0.01767 0.05935 0.04169 2.53853 D15 -2.84426 0.00091 -0.00340 0.05308 0.04966 -2.79460 D16 0.33449 0.00081 -0.01437 0.05895 0.04454 0.37904 D17 1.47850 -0.00002 -0.00153 0.04832 0.04680 1.52530 D18 -1.62593 -0.00012 -0.01250 0.05418 0.04169 -1.58424 D19 -2.83849 0.00032 0.03584 0.16404 0.19992 -2.63857 D20 -0.85865 0.00028 0.03912 0.16219 0.20128 -0.65737 D21 1.28657 0.00051 0.03793 0.16760 0.20552 1.49209 D22 -0.66387 0.00075 0.03357 0.17458 0.20819 -0.45568 D23 1.31596 0.00071 0.03685 0.17273 0.20955 1.52551 D24 -2.82200 0.00093 0.03566 0.17814 0.21379 -2.60821 D25 1.32435 0.00075 0.03283 0.17289 0.20576 1.53011 D26 -2.97900 0.00071 0.03611 0.17104 0.20712 -2.77188 D27 -0.83378 0.00093 0.03491 0.17645 0.21136 -0.62242 Item Value Threshold Converged? Maximum Force 0.004271 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.313165 0.001800 NO RMS Displacement 0.084131 0.001200 NO Predicted change in Energy=-1.201814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045480 -0.044918 0.009217 2 16 0 0.062429 0.323752 1.826473 3 1 0 1.332011 -0.064545 2.062908 4 6 0 -1.371473 -0.145788 -0.519907 5 6 0 -1.470613 -0.243768 -2.093711 6 8 0 -0.636779 0.427066 -2.732248 7 8 0 -2.421184 -0.973099 -2.491168 8 7 0 -2.090058 -1.360217 0.011480 9 1 0 -2.770452 -1.598393 -0.736149 10 1 0 -1.459181 -2.167369 0.082069 11 1 0 -2.539970 -1.227549 0.923335 12 1 0 -1.972079 0.713785 -0.205206 13 1 0 0.534492 0.756190 -0.543835 14 1 0 0.593502 -0.973746 -0.171822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.854353 0.000000 3 H 2.423467 1.348522 0.000000 4 C 1.515883 2.789631 3.739833 0.000000 5 C 2.600074 4.247368 5.016403 1.579964 0.000000 6 O 2.864240 4.613188 5.206854 2.400498 1.246205 7 O 3.632888 5.147055 5.970891 2.381639 1.262331 8 N 2.508095 3.280725 4.194959 1.507838 2.462113 9 H 3.301262 4.276317 5.197846 2.028291 2.316800 10 H 2.602712 3.400578 4.017007 2.111127 2.904202 11 H 2.986433 3.161435 4.200409 2.149079 3.348719 12 H 2.166138 2.901563 4.082542 1.094820 2.175965 13 H 1.089391 2.455240 2.846884 2.108753 2.724423 14 H 1.093538 2.441050 2.523105 2.160510 2.913262 6 7 8 9 10 6 O 0.000000 7 O 2.280939 0.000000 8 N 3.582520 2.553968 0.000000 9 H 3.555201 1.895540 1.038563 0.000000 10 H 3.915075 2.995543 1.026880 1.647011 0.000000 11 H 4.441078 3.426031 1.025427 1.715965 1.661052 12 H 2.872486 2.876264 2.088626 2.503092 2.940517 13 H 2.503867 3.939361 3.416990 4.062475 3.593561 14 H 3.167278 3.803643 2.717436 3.467684 2.388033 11 12 13 14 11 H 0.000000 12 H 2.316222 0.000000 13 H 3.942097 2.529697 0.000000 14 H 3.329029 3.071007 1.770467 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 -0.830498 -0.630474 -0.371431 2 16 0 -2.521823 -0.095575 0.168874 3 1 0 -3.204661 -0.641916 -0.857652 4 6 0 0.250119 0.183032 0.312949 5 6 0 1.716621 -0.352603 0.070558 6 8 0 1.839431 -1.591622 0.017858 7 8 0 2.579741 0.565753 -0.001047 8 7 0 0.257484 1.618375 -0.148910 9 1 0 1.247365 1.913442 -0.040815 10 1 0 0.053121 1.689636 -1.152722 11 1 0 -0.392000 2.233563 0.352304 12 1 0 0.088656 0.221986 1.395097 13 1 0 -0.660132 -1.672799 -0.104395 14 1 0 -0.756395 -0.536116 -1.458367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078129 1.1679875 0.9597040 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 372.2775465189 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 -0.830498 -0.630474 -0.371431 2 S 2 2.0175 1.100 -2.521823 -0.095575 0.168874 3 H 3 1.4430 1.100 -3.204661 -0.641916 -0.857652 4 C 4 1.9255 1.100 0.250119 0.183032 0.312949 5 C 5 1.9255 1.100 1.716621 -0.352603 0.070558 6 O 6 1.7500 1.100 1.839431 -1.591622 0.017858 7 O 7 1.7500 1.100 2.579741 0.565753 -0.001047 8 N 8 1.8300 1.100 0.257484 1.618375 -0.148910 9 H 9 1.4430 1.100 1.247365 1.913442 -0.040815 10 H 10 1.4430 1.100 0.053121 1.689636 -1.152722 11 H 11 1.4430 1.100 -0.392000 2.233563 0.352304 12 H 12 1.4430 1.100 0.088656 0.221986 1.395097 13 H 13 1.4430 1.100 -0.660132 -1.672799 -0.104395 14 H 14 1.4430 1.100 -0.756395 -0.536116 -1.458367 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 3.01D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002398 -0.001261 0.000617 Ang= -0.32 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. Keep R1 ints in memory in canonical form, NReq=34033271. 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= 5140443. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 1031 447. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 138. Iteration 1 A^-1*A deviation from orthogonality is 6.98D-13 for 942 927. Error on total polarization charges = 0.00777 SCF Done: E(RB3LYP) = -721.928356677 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 0.000730483 0.000896691 -0.000777622 2 16 -0.000113184 -0.000227904 -0.000183172 3 1 -0.000090244 0.000042368 -0.000206803 4 6 -0.001707538 -0.000740782 0.001171308 5 6 0.001836013 0.001325444 -0.000844156 6 8 -0.003913578 -0.002223821 0.000885711 7 8 0.001923176 0.000436813 0.000178458 8 7 0.003159026 -0.004088528 0.004351211 9 1 -0.002879692 0.003104017 -0.004274375 10 1 -0.000410059 0.001716084 0.002246344 11 1 0.000242239 -0.000633871 -0.002454903 12 1 0.000491100 0.000330599 -0.000228393 13 1 0.000548431 0.000161964 0.000170700 14 1 0.000183828 -0.000099074 -0.000034308 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351211 RMS 0.001792932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005356975 RMS 0.001411077 Search for a local minimum. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.26D-03 DEPred=-1.20D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-01 DXNew= 1.2000D+00 1.9849D+00 Trust test= 1.05D+00 RLast= 6.62D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00230 0.00283 0.00486 0.03872 Eigenvalues --- 0.04254 0.04658 0.05038 0.05558 0.05858 Eigenvalues --- 0.06352 0.07104 0.11110 0.13056 0.13921 Eigenvalues --- 0.15577 0.16027 0.16106 0.16585 0.19038 Eigenvalues --- 0.21972 0.22390 0.24315 0.25988 0.26584 Eigenvalues --- 0.27952 0.29421 0.31201 0.31771 0.31953 Eigenvalues --- 0.32082 0.32255 0.34470 0.40642 0.57798 Eigenvalues --- 1.00127 RFO step: Lambda=-1.35519723D-03 EMin= 1.14134490D-03 Quartic linear search produced a step of 0.17840. Iteration 1 RMS(Cart)= 0.07885347 RMS(Int)= 0.00539604 Iteration 2 RMS(Cart)= 0.00548658 RMS(Int)= 0.00012026 Iteration 3 RMS(Cart)= 0.00002043 RMS(Int)= 0.00011866 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50422 -0.00043 0.00033 0.00003 0.00035 3.50457 R2 2.86460 0.00088 -0.00105 -0.00207 -0.00312 2.86148 R3 2.05865 0.00028 0.00027 0.00173 0.00199 2.06064 R4 2.06649 0.00019 0.00022 0.00125 0.00147 2.06796 R5 2.54834 -0.00012 0.00018 0.00024 0.00041 2.54875 R6 2.98570 -0.00018 0.00102 0.00550 0.00652 2.99222 R7 2.84940 -0.00019 -0.00055 -0.00178 -0.00233 2.84707 R8 2.06891 -0.00007 0.00030 0.00076 0.00106 2.06997 R9 2.35499 -0.00427 -0.00013 -0.00382 -0.00394 2.35104 R10 2.38546 -0.00176 0.00225 0.00383 0.00608 2.39154 R11 1.96260 0.00425 0.00315 0.02435 0.02751 1.99010 R12 1.94052 -0.00146 0.00090 -0.00181 -0.00091 1.93961 R13 1.93778 -0.00237 0.00071 -0.00538 -0.00468 1.93310 A1 1.94319 -0.00035 -0.00101 -0.00600 -0.00704 1.93615 A2 1.92539 -0.00012 0.00168 0.00650 0.00819 1.93358 A3 1.90342 -0.00001 -0.00122 -0.00728 -0.00853 1.89489 A4 1.86640 0.00065 0.00054 0.00742 0.00796 1.87436 A5 1.93278 0.00005 0.00004 0.00041 0.00039 1.93317 A6 1.89189 -0.00022 0.00008 -0.00055 -0.00047 1.89143 A7 1.69429 -0.00048 0.00110 0.00074 0.00185 1.69614 A8 1.99377 0.00004 0.00145 0.00561 0.00708 2.00085 A9 1.95632 0.00256 -0.00175 0.00790 0.00615 1.96247 A10 1.93929 -0.00060 -0.00022 0.00202 0.00180 1.94109 A11 1.84543 -0.00239 0.00110 -0.01097 -0.00990 1.83553 A12 1.87611 0.00051 -0.00094 -0.00671 -0.00767 1.86843 A13 1.84378 -0.00025 0.00036 0.00085 0.00116 1.84494 A14 2.02086 0.00205 0.00161 0.01207 0.01367 2.03453 A15 1.97873 -0.00054 -0.00065 -0.00235 -0.00301 1.97572 A16 2.28304 -0.00150 -0.00092 -0.00959 -0.01051 2.27253 A17 1.81649 -0.00536 -0.00499 -0.05655 -0.06164 1.75485 A18 1.94390 0.00095 0.00171 0.01784 0.01960 1.96350 A19 2.00234 0.00118 0.00033 0.00593 0.00594 2.00829 A20 1.84597 0.00304 0.00183 0.03209 0.03431 1.88028 A21 1.96315 0.00118 0.00192 0.00547 0.00687 1.97003 A22 1.88612 -0.00084 -0.00065 -0.00280 -0.00361 1.88251 D1 2.82090 -0.00020 -0.01197 -0.02084 -0.03278 2.78812 D2 -1.39297 0.00031 -0.01086 -0.01119 -0.02204 -1.41501 D3 0.68301 -0.00003 -0.01050 -0.01244 -0.02298 0.66002 D4 2.99075 0.00065 -0.00868 0.01048 0.00179 2.99254 D5 -1.19383 -0.00053 -0.00749 0.00611 -0.00139 -1.19522 D6 0.86468 0.00041 -0.00833 0.01368 0.00533 0.87002 D7 0.88638 0.00059 -0.01048 0.00135 -0.00913 0.87725 D8 2.98499 -0.00060 -0.00929 -0.00303 -0.01231 2.97268 D9 -1.23969 0.00035 -0.01013 0.00454 -0.00559 -1.24528 D10 -1.17155 0.00044 -0.01091 -0.00260 -0.01351 -1.18506 D11 0.92706 -0.00074 -0.00972 -0.00697 -0.01669 0.91037 D12 2.98557 0.00020 -0.01056 0.00060 -0.00997 2.97560 D13 -0.63511 0.00013 0.00835 -0.11170 -0.10335 -0.73846 D14 2.53853 0.00002 0.00744 -0.11502 -0.10758 2.43094 D15 -2.79460 -0.00139 0.00886 -0.11730 -0.10842 -2.90302 D16 0.37904 -0.00150 0.00795 -0.12063 -0.11266 0.26638 D17 1.52530 -0.00024 0.00835 -0.11033 -0.10201 1.42330 D18 -1.58424 -0.00034 0.00744 -0.11365 -0.10625 -1.69049 D19 -2.63857 -0.00050 0.03566 0.11498 0.15092 -2.48765 D20 -0.65737 0.00059 0.03591 0.12987 0.16564 -0.49173 D21 1.49209 0.00114 0.03666 0.14504 0.18162 1.67371 D22 -0.45568 -0.00050 0.03714 0.11934 0.15673 -0.29895 D23 1.52551 0.00058 0.03738 0.13423 0.17145 1.69697 D24 -2.60821 0.00114 0.03814 0.14940 0.18743 -2.42078 D25 1.53011 -0.00106 0.03671 0.10744 0.14440 1.67451 D26 -2.77188 0.00002 0.03695 0.12233 0.15912 -2.61276 D27 -0.62242 0.00058 0.03771 0.13750 0.17510 -0.44732 Item Value Threshold Converged? Maximum Force 0.005357 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.281908 0.001800 NO RMS Displacement 0.078817 0.001200 NO Predicted change in Energy=-9.888222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058804 -0.048845 0.002361 2 16 0 0.086405 0.311779 1.821292 3 1 0 1.340952 -0.121991 2.060166 4 6 0 -1.363347 -0.140292 -0.509520 5 6 0 -1.493219 -0.233968 -2.084819 6 8 0 -0.752597 0.512592 -2.749618 7 8 0 -2.378457 -1.054993 -2.464142 8 7 0 -2.087885 -1.351137 0.018456 9 1 0 -2.652805 -1.622017 -0.828035 10 1 0 -1.451545 -2.127854 0.231248 11 1 0 -2.666162 -1.183740 0.845503 12 1 0 -1.956277 0.723202 -0.189097 13 1 0 0.556197 0.744143 -0.556959 14 1 0 0.596063 -0.985478 -0.175402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.854540 0.000000 3 H 2.425657 1.348742 0.000000 4 C 1.514231 2.781876 3.730529 0.000000 5 C 2.607559 4.248618 5.022545 1.583417 0.000000 6 O 2.923520 4.651609 5.283905 2.411910 1.244118 7 O 3.610570 5.129187 5.930755 2.384885 1.265550 8 N 2.510875 3.277659 4.175680 1.506606 2.454681 9 H 3.243031 4.273380 5.151881 1.989891 2.202459 10 H 2.579887 3.293226 3.894414 2.122950 2.992107 11 H 3.069904 3.281062 4.319685 2.149930 3.296156 12 H 2.166395 2.895425 4.079859 1.095381 2.173559 13 H 1.090445 2.462462 2.866246 2.114030 2.736999 14 H 1.094316 2.435039 2.509628 2.159921 2.928436 6 7 8 9 10 6 O 0.000000 7 O 2.276454 0.000000 8 N 3.594261 2.517027 0.000000 9 H 3.443810 1.753177 1.053118 0.000000 10 H 4.043024 3.045541 1.026400 1.679577 0.000000 11 H 4.411821 3.324620 1.022953 1.730027 1.656489 12 H 2.837159 2.918226 2.088848 2.528527 2.925742 13 H 2.564042 3.935281 3.422349 3.996235 3.591749 14 H 3.269508 3.753789 2.715670 3.374353 2.379723 11 12 13 14 11 H 0.000000 12 H 2.282709 0.000000 13 H 4.008395 2.539348 0.000000 14 H 3.423984 3.071517 1.771656 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 -0.834300 -0.625834 -0.400709 2 16 0 -2.524197 -0.107299 0.160262 3 1 0 -3.206345 -0.574632 -0.905279 4 6 0 0.239993 0.163739 0.317181 5 6 0 1.716420 -0.349958 0.065215 6 8 0 1.886581 -1.582321 0.077737 7 8 0 2.551505 0.588547 -0.087946 8 7 0 0.253402 1.615263 -0.086251 9 1 0 1.289243 1.805233 -0.088083 10 1 0 -0.092772 1.760655 -1.041511 11 1 0 -0.264759 2.242294 0.534052 12 1 0 0.078570 0.158548 1.400590 13 1 0 -0.661986 -1.680893 -0.185702 14 1 0 -0.765987 -0.478765 -1.482944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4158702 1.1646793 0.9590217 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 372.3483641158 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 -0.834300 -0.625834 -0.400709 2 S 2 2.0175 1.100 -2.524197 -0.107299 0.160262 3 H 3 1.4430 1.100 -3.206345 -0.574632 -0.905279 4 C 4 1.9255 1.100 0.239993 0.163739 0.317181 5 C 5 1.9255 1.100 1.716420 -0.349958 0.065215 6 O 6 1.7500 1.100 1.886581 -1.582321 0.077737 7 O 7 1.7500 1.100 2.551505 0.588547 -0.087946 8 N 8 1.8300 1.100 0.253402 1.615263 -0.086251 9 H 9 1.4430 1.100 1.289243 1.805233 -0.088083 10 H 10 1.4430 1.100 -0.092772 1.760655 -1.041511 11 H 11 1.4430 1.100 -0.264759 2.242294 0.534052 12 H 12 1.4430 1.100 0.078570 0.158548 1.400590 13 H 13 1.4430 1.100 -0.661986 -1.680893 -0.185702 14 H 14 1.4430 1.100 -0.765987 -0.478765 -1.482944 ------------------------------------------------------------------------------ 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-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005561 -0.001018 -0.002339 Ang= -0.70 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. Keep R1 ints in memory in canonical form, NReq=34008125. 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= 5070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 179. Iteration 1 A*A^-1 deviation from orthogonality is 4.65D-15 for 985 164. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 75. Iteration 1 A^-1*A deviation from orthogonality is 8.54D-14 for 1079 1021. Error on total polarization charges = 0.00781 SCF Done: E(RB3LYP) = -721.929255982 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 0.002118093 0.000133444 -0.000876039 2 16 0.000281094 0.000195232 -0.000448412 3 1 -0.000092940 0.000216989 -0.000389316 4 6 -0.003339795 0.000860972 0.001037270 5 6 0.002783315 0.000569079 -0.002109886 6 8 -0.002594813 -0.002055555 0.003152397 7 8 0.001013807 0.000801603 0.000362614 8 7 0.002123784 -0.003011616 0.002424153 9 1 -0.002786349 -0.000497534 -0.002076210 10 1 -0.000914939 0.001707505 0.000357357 11 1 -0.000281194 0.000185954 -0.001320898 12 1 0.001524010 0.000301753 -0.000319430 13 1 0.000162907 0.000337795 0.000819874 14 1 0.000003019 0.000254379 -0.000613473 ------------------------------------------------------------------- Cartesian Forces: Max 0.003339795 RMS 0.001506144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004455597 RMS 0.001142140 Search for a local minimum. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.99D-04 DEPred=-9.89D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 5.72D-01 DXNew= 2.0182D+00 1.7172D+00 Trust test= 9.09D-01 RLast= 5.72D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00233 0.00306 0.00467 0.03850 Eigenvalues --- 0.04102 0.04824 0.04881 0.05563 0.05806 Eigenvalues --- 0.06386 0.07167 0.11030 0.13417 0.13555 Eigenvalues --- 0.15576 0.16024 0.16088 0.16892 0.18974 Eigenvalues --- 0.21529 0.22189 0.24406 0.25987 0.26911 Eigenvalues --- 0.27901 0.29408 0.30812 0.31607 0.31954 Eigenvalues --- 0.32085 0.32453 0.33928 0.40970 0.57503 Eigenvalues --- 0.98041 RFO step: Lambda=-6.21260177D-04 EMin= 1.46171120D-03 Quartic linear search produced a step of 0.22729. Iteration 1 RMS(Cart)= 0.05695019 RMS(Int)= 0.00255295 Iteration 2 RMS(Cart)= 0.00254390 RMS(Int)= 0.00007821 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00007811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50457 -0.00071 0.00008 -0.00355 -0.00347 3.50111 R2 2.86148 0.00186 -0.00071 0.00738 0.00667 2.86816 R3 2.06064 -0.00010 0.00045 -0.00002 0.00044 2.06108 R4 2.06796 -0.00013 0.00033 -0.00013 0.00021 2.06817 R5 2.54875 -0.00024 0.00009 -0.00086 -0.00076 2.54799 R6 2.99222 -0.00145 0.00148 -0.00564 -0.00415 2.98807 R7 2.84707 0.00198 -0.00053 0.00571 0.00518 2.85226 R8 2.06997 -0.00068 0.00024 -0.00221 -0.00197 2.06800 R9 2.35104 -0.00446 -0.00090 -0.00625 -0.00715 2.34390 R10 2.39154 -0.00134 0.00138 0.00180 0.00318 2.39472 R11 1.99010 0.00330 0.00625 0.01506 0.02131 2.01142 R12 1.93961 -0.00178 -0.00021 -0.00661 -0.00682 1.93280 R13 1.93310 -0.00089 -0.00106 -0.00317 -0.00424 1.92886 A1 1.93615 0.00078 -0.00160 0.00358 0.00196 1.93811 A2 1.93358 -0.00094 0.00186 -0.00959 -0.00772 1.92586 A3 1.89489 0.00019 -0.00194 0.00551 0.00355 1.89844 A4 1.87436 0.00018 0.00181 0.00008 0.00189 1.87625 A5 1.93317 -0.00025 0.00009 0.00155 0.00162 1.93479 A6 1.89143 0.00000 -0.00011 -0.00142 -0.00153 1.88990 A7 1.69614 -0.00075 0.00042 -0.00395 -0.00353 1.69261 A8 2.00085 -0.00250 0.00161 -0.02174 -0.02018 1.98067 A9 1.96247 0.00274 0.00140 0.01681 0.01820 1.98067 A10 1.94109 -0.00048 0.00041 -0.00694 -0.00681 1.93428 A11 1.83553 -0.00028 -0.00225 0.00174 -0.00037 1.83516 A12 1.86843 0.00104 -0.00174 0.00075 -0.00115 1.86728 A13 1.84494 -0.00042 0.00026 0.01174 0.01197 1.85692 A14 2.03453 -0.00147 0.00311 -0.00327 -0.00016 2.03436 A15 1.97572 0.00079 -0.00068 0.00274 0.00205 1.97777 A16 2.27253 0.00067 -0.00239 0.00038 -0.00202 2.27051 A17 1.75485 0.00060 -0.01401 -0.00220 -0.01630 1.73854 A18 1.96350 -0.00001 0.00445 0.00522 0.00970 1.97320 A19 2.00829 -0.00040 0.00135 -0.00532 -0.00410 2.00418 A20 1.88028 0.00042 0.00780 0.01300 0.02092 1.90120 A21 1.97003 -0.00078 0.00156 -0.00984 -0.00857 1.96146 A22 1.88251 0.00020 -0.00082 0.00015 -0.00070 1.88181 D1 2.78812 0.00027 -0.00745 0.07259 0.06515 2.85327 D2 -1.41501 0.00039 -0.00501 0.06877 0.06377 -1.35124 D3 0.66002 -0.00005 -0.00522 0.06476 0.05952 0.71954 D4 2.99254 -0.00050 0.00041 0.02475 0.02524 3.01779 D5 -1.19522 -0.00061 -0.00032 0.02384 0.02351 -1.17171 D6 0.87002 0.00035 0.00121 0.04520 0.04633 0.91635 D7 0.87725 0.00007 -0.00208 0.03432 0.03234 0.90959 D8 2.97268 -0.00004 -0.00280 0.03342 0.03060 3.00328 D9 -1.24528 0.00092 -0.00127 0.05477 0.05343 -1.19185 D10 -1.18506 0.00010 -0.00307 0.03512 0.03214 -1.15292 D11 0.91037 -0.00001 -0.00379 0.03422 0.03041 0.94078 D12 2.97560 0.00095 -0.00227 0.05557 0.05323 3.02883 D13 -0.73846 0.00078 -0.02349 -0.02787 -0.05135 -0.78981 D14 2.43094 0.00099 -0.02445 -0.02288 -0.04733 2.38361 D15 -2.90302 -0.00091 -0.02464 -0.03668 -0.06133 -2.96435 D16 0.26638 -0.00070 -0.02561 -0.03169 -0.05731 0.20908 D17 1.42330 -0.00075 -0.02319 -0.05099 -0.07418 1.34912 D18 -1.69049 -0.00054 -0.02415 -0.04600 -0.07015 -1.76064 D19 -2.48765 0.00038 0.03430 0.06681 0.10128 -2.38637 D20 -0.49173 0.00119 0.03765 0.08264 0.12030 -0.37143 D21 1.67371 0.00112 0.04128 0.08291 0.12418 1.79788 D22 -0.29895 -0.00122 0.03562 0.05137 0.08712 -0.21183 D23 1.69697 -0.00041 0.03897 0.06720 0.10615 1.80311 D24 -2.42078 -0.00048 0.04260 0.06748 0.11002 -2.31076 D25 1.67451 -0.00035 0.03282 0.05781 0.09068 1.76519 D26 -2.61276 0.00046 0.03617 0.07364 0.10970 -2.50306 D27 -0.44732 0.00039 0.03980 0.07392 0.11357 -0.33374 Item Value Threshold Converged? Maximum Force 0.004456 0.000450 NO RMS Force 0.001142 0.000300 NO Maximum Displacement 0.199244 0.001800 NO RMS Displacement 0.056737 0.001200 NO Predicted change in Energy=-3.800267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061447 -0.056950 0.001001 2 16 0 0.113937 0.256465 1.826250 3 1 0 1.401964 -0.094379 2.015753 4 6 0 -1.369942 -0.145290 -0.495912 5 6 0 -1.486012 -0.234078 -2.070363 6 8 0 -0.782532 0.551384 -2.723508 7 8 0 -2.330381 -1.093396 -2.463421 8 7 0 -2.113373 -1.351999 0.023026 9 1 0 -2.602114 -1.657933 -0.871667 10 1 0 -1.491696 -2.102007 0.334645 11 1 0 -2.771597 -1.157712 0.778569 12 1 0 -1.945616 0.730780 -0.181783 13 1 0 0.545963 0.758234 -0.537786 14 1 0 0.606077 -0.981717 -0.213371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.852705 0.000000 3 H 2.420250 1.348339 0.000000 4 C 1.517763 2.784913 3.740925 0.000000 5 C 2.591631 4.240761 5.005623 1.581218 0.000000 6 O 2.916388 4.646604 5.258291 2.406779 1.240336 7 O 3.587260 5.118407 5.915356 2.385883 1.267233 8 N 2.531300 3.286287 4.232040 1.509349 2.454711 9 H 3.227887 4.280258 5.178275 1.986839 2.170235 10 H 2.589562 3.219524 3.902558 2.129177 3.045202 11 H 3.137264 3.379917 4.481061 2.148007 3.259177 12 H 2.163846 2.915292 4.088562 1.094338 2.170005 13 H 1.090675 2.455012 2.824933 2.118680 2.731739 14 H 1.094427 2.436257 2.527805 2.164277 2.895552 6 7 8 9 10 6 O 0.000000 7 O 2.273495 0.000000 8 N 3.596867 2.509260 0.000000 9 H 3.408999 1.710620 1.064396 0.000000 10 H 4.110438 3.090285 1.022791 1.698652 0.000000 11 H 4.375149 3.272507 1.020711 1.732692 1.651335 12 H 2.800949 2.946445 2.099538 2.571552 2.915034 13 H 2.566139 3.925552 3.440881 3.982428 3.618587 14 H 3.252602 3.701079 2.754706 3.344116 2.440497 11 12 13 14 11 H 0.000000 12 H 2.273966 0.000000 13 H 4.050907 2.517034 0.000000 14 H 3.524713 3.073236 1.770957 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 -0.829626 -0.628419 -0.391767 2 16 0 -2.524362 -0.100016 0.138493 3 1 0 -3.198044 -0.654880 -0.889269 4 6 0 0.240897 0.167535 0.332139 5 6 0 1.707979 -0.354673 0.057875 6 8 0 1.879591 -1.581760 0.114795 7 8 0 2.540676 0.576883 -0.153546 8 7 0 0.264665 1.628070 -0.047869 9 1 0 1.315411 1.770524 -0.140485 10 1 0 -0.176349 1.814010 -0.951768 11 1 0 -0.153736 2.256562 0.639000 12 1 0 0.086291 0.132597 1.414937 13 1 0 -0.670125 -1.681591 -0.157328 14 1 0 -0.743941 -0.501092 -1.475380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3900609 1.1689922 0.9608732 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 372.4753439390 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 -0.829626 -0.628419 -0.391767 2 S 2 2.0175 1.100 -2.524362 -0.100016 0.138493 3 H 3 1.4430 1.100 -3.198044 -0.654880 -0.889269 4 C 4 1.9255 1.100 0.240897 0.167535 0.332139 5 C 5 1.9255 1.100 1.707979 -0.354673 0.057875 6 O 6 1.7500 1.100 1.879591 -1.581760 0.114795 7 O 7 1.7500 1.100 2.540676 0.576883 -0.153546 8 N 8 1.8300 1.100 0.264665 1.628070 -0.047869 9 H 9 1.4430 1.100 1.315411 1.770524 -0.140485 10 H 10 1.4430 1.100 -0.176349 1.814010 -0.951768 11 H 11 1.4430 1.100 -0.153736 2.256562 0.639000 12 H 12 1.4430 1.100 0.086291 0.132597 1.414937 13 H 13 1.4430 1.100 -0.670125 -1.681591 -0.157328 14 H 14 1.4430 1.100 -0.743941 -0.501092 -1.475380 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.92D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000921 -0.000462 0.001130 Ang= 0.18 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. Keep R1 ints in memory in canonical form, NReq=34013757. 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= 5085612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 949 635. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 4.81D-14 for 1141 1037. Error on total polarization charges = 0.00776 SCF Done: E(RB3LYP) = -721.929696234 A.U. after 11 cycles NFock= 11 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 0.001062562 -0.001118367 -0.000165722 2 16 -0.000145996 0.000063604 -0.000076165 3 1 0.000109099 0.000093964 -0.000151646 4 6 -0.001447348 0.001757941 0.000330152 5 6 -0.001008339 -0.001160400 -0.000759076 6 8 0.000290923 0.000143405 0.000644449 7 8 0.001175543 0.000164280 0.000489909 8 7 0.001690845 -0.000150897 -0.001663885 9 1 -0.000945515 -0.000006938 0.000413955 10 1 0.000824360 -0.000358216 0.000442795 11 1 -0.001157499 0.000644499 0.000078392 12 1 0.000740988 -0.000119599 0.000420788 13 1 -0.000706575 -0.000056735 0.000185443 14 1 -0.000483049 0.000103460 -0.000189389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757941 RMS 0.000754720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001056370 RMS 0.000452536 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -4.40D-04 DEPred=-3.80D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 2.8879D+00 1.1774D+00 Trust test= 1.16D+00 RLast= 3.92D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.00233 0.00299 0.00446 0.03701 Eigenvalues --- 0.04531 0.04730 0.04837 0.05200 0.05781 Eigenvalues --- 0.06453 0.07198 0.11256 0.13490 0.14031 Eigenvalues --- 0.15711 0.15993 0.16071 0.16600 0.18498 Eigenvalues --- 0.21887 0.22091 0.24319 0.25991 0.26734 Eigenvalues --- 0.28030 0.29293 0.31264 0.31886 0.32081 Eigenvalues --- 0.32279 0.33492 0.34017 0.40853 0.57456 Eigenvalues --- 0.98572 RFO step: Lambda=-2.70617485D-04 EMin= 1.18581457D-03 Quartic linear search produced a step of 0.38600. Iteration 1 RMS(Cart)= 0.05314636 RMS(Int)= 0.00203102 Iteration 2 RMS(Cart)= 0.00206950 RMS(Int)= 0.00004239 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00004236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50111 -0.00018 -0.00134 -0.00109 -0.00243 3.49868 R2 2.86816 -0.00036 0.00258 -0.00277 -0.00019 2.86796 R3 2.06108 -0.00045 0.00017 -0.00166 -0.00150 2.05958 R4 2.06817 -0.00030 0.00008 -0.00115 -0.00107 2.06710 R5 2.54799 0.00005 -0.00029 0.00043 0.00013 2.54812 R6 2.98807 -0.00037 -0.00160 0.00062 -0.00099 2.98708 R7 2.85226 -0.00054 0.00200 -0.00325 -0.00125 2.85101 R8 2.06800 -0.00036 -0.00076 -0.00138 -0.00214 2.06586 R9 2.34390 -0.00008 -0.00276 -0.00063 -0.00339 2.34051 R10 2.39472 -0.00106 0.00123 -0.00082 0.00041 2.39514 R11 2.01142 0.00010 0.00823 0.00174 0.00996 2.02138 R12 1.93280 0.00092 -0.00263 0.00279 0.00016 1.93296 R13 1.92886 0.00091 -0.00164 0.00306 0.00142 1.93029 A1 1.93811 0.00041 0.00076 0.00095 0.00170 1.93981 A2 1.92586 -0.00001 -0.00298 0.00007 -0.00292 1.92294 A3 1.89844 0.00017 0.00137 0.00423 0.00560 1.90404 A4 1.87625 -0.00064 0.00073 -0.00809 -0.00737 1.86887 A5 1.93479 -0.00033 0.00062 -0.00158 -0.00097 1.93382 A6 1.88990 0.00038 -0.00059 0.00440 0.00380 1.89370 A7 1.69261 -0.00033 -0.00136 -0.00257 -0.00393 1.68867 A8 1.98067 -0.00080 -0.00779 -0.01129 -0.01910 1.96157 A9 1.98067 0.00006 0.00702 -0.00723 -0.00028 1.98038 A10 1.93428 0.00006 -0.00263 0.00042 -0.00227 1.93201 A11 1.83516 0.00017 -0.00014 0.00116 0.00097 1.83613 A12 1.86728 0.00058 -0.00044 0.01359 0.01302 1.88030 A13 1.85692 0.00001 0.00462 0.00545 0.01003 1.86695 A14 2.03436 -0.00099 -0.00006 -0.00411 -0.00420 2.03016 A15 1.97777 0.00030 0.00079 0.00438 0.00514 1.98291 A16 2.27051 0.00071 -0.00078 0.00021 -0.00060 2.26991 A17 1.73854 0.00092 -0.00629 0.00300 -0.00338 1.73516 A18 1.97320 -0.00033 0.00374 0.00053 0.00428 1.97748 A19 2.00418 -0.00055 -0.00158 -0.00646 -0.00810 1.99608 A20 1.90120 0.00014 0.00808 0.00681 0.01488 1.91609 A21 1.96146 -0.00069 -0.00331 -0.00751 -0.01098 1.95048 A22 1.88181 0.00051 -0.00027 0.00384 0.00357 1.88538 D1 2.85327 0.00029 0.02515 0.05798 0.08313 2.93641 D2 -1.35124 -0.00024 0.02461 0.04853 0.07315 -1.27809 D3 0.71954 0.00032 0.02297 0.05651 0.07948 0.79902 D4 3.01779 0.00008 0.00974 0.02168 0.03146 3.04924 D5 -1.17171 -0.00025 0.00907 0.00929 0.01839 -1.15332 D6 0.91635 -0.00015 0.01788 0.01166 0.02949 0.94584 D7 0.90959 0.00025 0.01248 0.02617 0.03869 0.94827 D8 3.00328 -0.00008 0.01181 0.01378 0.02562 3.02890 D9 -1.19185 0.00002 0.02062 0.01615 0.03672 -1.15513 D10 -1.15292 0.00036 0.01241 0.02662 0.03905 -1.11386 D11 0.94078 0.00003 0.01174 0.01422 0.02599 0.96676 D12 3.02883 0.00012 0.02055 0.01659 0.03708 3.06592 D13 -0.78981 -0.00005 -0.01982 -0.06889 -0.08865 -0.87846 D14 2.38361 -0.00062 -0.01827 -0.08300 -0.10121 2.28240 D15 -2.96435 0.00026 -0.02367 -0.05352 -0.07720 -3.04154 D16 0.20908 -0.00031 -0.02212 -0.06763 -0.08976 0.11932 D17 1.34912 -0.00007 -0.02863 -0.06592 -0.09461 1.25451 D18 -1.76064 -0.00064 -0.02708 -0.08003 -0.10717 -1.86781 D19 -2.38637 0.00002 0.03909 0.03877 0.07795 -2.30842 D20 -0.37143 0.00056 0.04644 0.04849 0.09498 -0.27645 D21 1.79788 0.00052 0.04793 0.04887 0.09680 1.89468 D22 -0.21183 -0.00083 0.03363 0.02085 0.05451 -0.15732 D23 1.80311 -0.00029 0.04097 0.03057 0.07153 1.87465 D24 -2.31076 -0.00033 0.04247 0.03095 0.07336 -2.23741 D25 1.76519 -0.00010 0.03500 0.03892 0.07394 1.83913 D26 -2.50306 0.00044 0.04234 0.04865 0.09097 -2.41209 D27 -0.33374 0.00040 0.04384 0.04902 0.09279 -0.24096 Item Value Threshold Converged? Maximum Force 0.001056 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.166107 0.001800 NO RMS Displacement 0.052891 0.001200 NO Predicted change in Energy=-1.870752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057414 -0.073326 -0.000894 2 16 0 0.131503 0.191771 1.829951 3 1 0 1.447131 -0.066036 1.974401 4 6 0 -1.378851 -0.140366 -0.486632 5 6 0 -1.478151 -0.232135 -2.061533 6 8 0 -0.829171 0.605749 -2.702442 7 8 0 -2.242481 -1.157463 -2.468966 8 7 0 -2.131631 -1.342311 0.027945 9 1 0 -2.567508 -1.681237 -0.888204 10 1 0 -1.521376 -2.068602 0.410520 11 1 0 -2.842969 -1.125933 0.728349 12 1 0 -1.935877 0.744992 -0.168895 13 1 0 0.532605 0.758444 -0.520700 14 1 0 0.595486 -0.992144 -0.251465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.851420 0.000000 3 H 2.415193 1.348409 0.000000 4 C 1.517660 2.785325 3.748117 0.000000 5 C 2.574765 4.232532 4.987347 1.580695 0.000000 6 O 2.923275 4.651543 5.244588 2.401802 1.238543 7 O 3.543480 5.092830 5.877751 2.389559 1.267452 8 N 2.530430 3.274509 4.269088 1.508687 2.454679 9 H 3.203578 4.263940 5.188517 1.987071 2.159467 10 H 2.577395 3.139439 3.907433 2.131499 3.079859 11 H 3.170489 3.434728 4.591404 2.142700 3.231880 12 H 2.161268 2.928395 4.086102 1.093204 2.178616 13 H 1.089884 2.451032 2.782383 2.112507 2.720028 14 H 1.093862 2.439103 2.556844 2.163062 2.855509 6 7 8 9 10 6 O 0.000000 7 O 2.271755 0.000000 8 N 3.598104 2.506196 0.000000 9 H 3.397584 1.696700 1.069668 0.000000 10 H 4.161951 3.105094 1.022876 1.712054 0.000000 11 H 4.338713 3.253368 1.021463 1.731325 1.654161 12 H 2.768221 3.000611 2.105682 2.608247 2.902386 13 H 2.576383 3.894553 3.436908 3.962045 3.616379 14 H 3.254259 3.605371 2.763668 3.299215 2.465379 11 12 13 14 11 H 0.000000 12 H 2.264558 0.000000 13 H 4.062696 2.493462 0.000000 14 H 3.577836 3.071199 1.772286 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 -0.816617 -0.625301 -0.390343 2 16 0 -2.520286 -0.101699 0.110765 3 1 0 -3.179671 -0.742548 -0.875507 4 6 0 0.241217 0.163430 0.359446 5 6 0 1.704553 -0.350399 0.054117 6 8 0 1.893327 -1.569248 0.167066 7 8 0 2.514297 0.575526 -0.251517 8 7 0 0.256363 1.631083 0.010302 9 1 0 1.305872 1.762156 -0.149509 10 1 0 -0.254419 1.847863 -0.848991 11 1 0 -0.093505 2.243656 0.749040 12 1 0 0.082322 0.093879 1.438801 13 1 0 -0.661043 -1.677182 -0.151200 14 1 0 -0.705435 -0.494821 -1.470689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765883 1.1738332 0.9665131 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 372.8866383544 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 -0.816617 -0.625301 -0.390343 2 S 2 2.0175 1.100 -2.520286 -0.101699 0.110765 3 H 3 1.4430 1.100 -3.179671 -0.742548 -0.875507 4 C 4 1.9255 1.100 0.241217 0.163430 0.359446 5 C 5 1.9255 1.100 1.704553 -0.350399 0.054117 6 O 6 1.7500 1.100 1.893327 -1.569248 0.167066 7 O 7 1.7500 1.100 2.514297 0.575526 -0.251517 8 N 8 1.8300 1.100 0.256363 1.631083 0.010302 9 H 9 1.4430 1.100 1.305872 1.762156 -0.149509 10 H 10 1.4430 1.100 -0.254419 1.847863 -0.848991 11 H 11 1.4430 1.100 -0.093505 2.243656 0.749040 12 H 12 1.4430 1.100 0.082322 0.093879 1.438801 13 H 13 1.4430 1.100 -0.661043 -1.677182 -0.151200 14 H 14 1.4430 1.100 -0.705435 -0.494821 -1.470689 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.89D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000408 -0.000310 -0.001844 Ang= -0.22 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. Keep R1 ints in memory in canonical form, NReq=34044525. 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= 5171907. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 854. Iteration 1 A*A^-1 deviation from orthogonality is 4.41D-15 for 820 7. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 153. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-11 for 1016 1000. Error on total polarization charges = 0.00773 SCF Done: E(RB3LYP) = -721.929913926 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 0.000641436 -0.000377514 0.000035071 2 16 0.000005153 0.000052205 0.000009068 3 1 0.000119889 -0.000012833 0.000067476 4 6 -0.001106304 0.001288292 -0.000178264 5 6 -0.001921172 -0.002368837 0.000142290 6 8 0.001705422 0.001649610 -0.000744514 7 8 0.000088088 0.000510952 0.000958696 8 7 -0.000610860 0.000498354 -0.002376862 9 1 0.001209589 -0.000651663 0.001547231 10 1 0.000230140 -0.000465646 0.000159292 11 1 -0.000505290 0.000065935 0.000079860 12 1 0.000200383 -0.000068392 0.000337475 13 1 0.000082879 0.000108086 -0.000108195 14 1 -0.000139352 -0.000228550 0.000071375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002376862 RMS 0.000866940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002400411 RMS 0.000508011 Search for a local minimum. Step number 10 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -2.18D-04 DEPred=-1.87D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 2.8879D+00 1.1308D+00 Trust test= 1.16D+00 RLast= 3.77D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00052 0.00234 0.00309 0.00830 0.03525 Eigenvalues --- 0.04423 0.04785 0.04975 0.05698 0.05844 Eigenvalues --- 0.06605 0.07549 0.11174 0.13393 0.13702 Eigenvalues --- 0.15683 0.16063 0.16201 0.16900 0.18393 Eigenvalues --- 0.21521 0.22027 0.24279 0.25994 0.26720 Eigenvalues --- 0.28248 0.29976 0.31671 0.31939 0.32080 Eigenvalues --- 0.32386 0.33313 0.34259 0.40630 0.57177 Eigenvalues --- 1.00550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.23554383D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14081 -0.14081 Iteration 1 RMS(Cart)= 0.09297896 RMS(Int)= 0.02364810 Iteration 2 RMS(Cart)= 0.02587590 RMS(Int)= 0.00065583 Iteration 3 RMS(Cart)= 0.00067233 RMS(Int)= 0.00010152 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00010151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49868 0.00009 -0.00034 -0.00193 -0.00227 3.49641 R2 2.86796 0.00067 -0.00003 0.00156 0.00153 2.86950 R3 2.05958 0.00017 -0.00021 -0.00185 -0.00206 2.05752 R4 2.06710 0.00010 -0.00015 -0.00148 -0.00163 2.06547 R5 2.54812 0.00013 0.00002 0.00077 0.00078 2.54891 R6 2.98708 -0.00035 -0.00014 -0.00173 -0.00187 2.98521 R7 2.85101 0.00010 -0.00018 -0.00127 -0.00145 2.84956 R8 2.06586 -0.00006 -0.00030 -0.00352 -0.00382 2.06203 R9 2.34051 0.00240 -0.00048 -0.00106 -0.00154 2.33897 R10 2.39514 -0.00074 0.00006 -0.00224 -0.00218 2.39296 R11 2.02138 -0.00160 0.00140 0.01065 0.01205 2.03343 R12 1.93296 0.00055 0.00002 0.00103 0.00105 1.93401 R13 1.93029 0.00040 0.00020 0.00124 0.00144 1.93173 A1 1.93981 0.00025 0.00024 0.00278 0.00301 1.94282 A2 1.92294 -0.00008 -0.00041 -0.00331 -0.00373 1.91921 A3 1.90404 -0.00004 0.00079 0.00604 0.00683 1.91087 A4 1.86887 -0.00002 -0.00104 -0.00896 -0.01002 1.85885 A5 1.93382 -0.00023 -0.00014 -0.00309 -0.00324 1.93058 A6 1.89370 0.00011 0.00054 0.00635 0.00687 1.90057 A7 1.68867 0.00014 -0.00055 -0.00442 -0.00497 1.68370 A8 1.96157 0.00024 -0.00269 -0.02536 -0.02820 1.93336 A9 1.98038 -0.00044 -0.00004 -0.00228 -0.00276 1.97762 A10 1.93201 0.00006 -0.00032 0.00227 0.00207 1.93408 A11 1.83613 -0.00025 0.00014 -0.01086 -0.01110 1.82503 A12 1.88030 0.00003 0.00183 0.02033 0.02223 1.90253 A13 1.86695 0.00037 0.00141 0.01850 0.01992 1.88687 A14 2.03016 -0.00034 -0.00059 -0.00812 -0.00879 2.02138 A15 1.98291 -0.00073 0.00072 0.00192 0.00258 1.98549 A16 2.26991 0.00107 -0.00008 0.00656 0.00641 2.27632 A17 1.73516 0.00097 -0.00048 -0.00691 -0.00748 1.72768 A18 1.97748 -0.00010 0.00060 0.00605 0.00665 1.98413 A19 1.99608 0.00010 -0.00114 -0.00810 -0.00930 1.98679 A20 1.91609 -0.00078 0.00210 0.01659 0.01866 1.93475 A21 1.95048 -0.00017 -0.00155 -0.01173 -0.01346 1.93702 A22 1.88538 -0.00003 0.00050 0.00406 0.00458 1.88996 D1 2.93641 -0.00007 0.01171 0.12501 0.13672 3.07313 D2 -1.27809 0.00001 0.01030 0.11349 0.12380 -1.15429 D3 0.79902 0.00008 0.01119 0.12297 0.13415 0.93316 D4 3.04924 0.00021 0.00443 0.04879 0.05318 3.10243 D5 -1.15332 -0.00025 0.00259 0.01455 0.01722 -1.13609 D6 0.94584 -0.00003 0.00415 0.03849 0.04262 0.98846 D7 0.94827 0.00018 0.00545 0.05685 0.06225 1.01053 D8 3.02890 -0.00028 0.00361 0.02260 0.02629 3.05519 D9 -1.15513 -0.00007 0.00517 0.04655 0.05168 -1.10344 D10 -1.11386 0.00018 0.00550 0.05625 0.06169 -1.05217 D11 0.96676 -0.00028 0.00366 0.02200 0.02573 0.99249 D12 3.06592 -0.00006 0.00522 0.04595 0.05113 3.11705 D13 -0.87846 -0.00008 -0.01248 -0.09670 -0.10896 -0.98742 D14 2.28240 -0.00007 -0.01425 -0.11436 -0.12839 2.15401 D15 -3.04154 0.00049 -0.01087 -0.07116 -0.08217 -3.12371 D16 0.11932 0.00050 -0.01264 -0.08882 -0.10160 0.01772 D17 1.25451 0.00017 -0.01332 -0.09602 -0.10943 1.14508 D18 -1.86781 0.00019 -0.01509 -0.11369 -0.12886 -1.99667 D19 -2.30842 0.00062 0.01098 0.24824 0.25930 -2.04912 D20 -0.27645 0.00023 0.01337 0.26600 0.27941 0.00296 D21 1.89468 0.00019 0.01363 0.26995 0.28356 2.17824 D22 -0.15732 0.00049 0.00768 0.20761 0.21532 0.05800 D23 1.87465 0.00009 0.01007 0.22536 0.23544 2.11008 D24 -2.23741 0.00005 0.01033 0.22931 0.23958 -1.99783 D25 1.83913 0.00056 0.01041 0.23375 0.24418 2.08330 D26 -2.41209 0.00017 0.01281 0.25150 0.26429 -2.14780 D27 -0.24096 0.00013 0.01307 0.25545 0.26843 0.02748 Item Value Threshold Converged? Maximum Force 0.002400 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.375490 0.001800 NO RMS Displacement 0.112900 0.001200 NO Predicted change in Energy=-2.479796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054058 -0.100972 -0.008956 2 16 0 0.178605 0.076877 1.828480 3 1 0 1.521443 -0.027594 1.900595 4 6 0 -1.394343 -0.124571 -0.464298 5 6 0 -1.485282 -0.219060 -2.038549 6 8 0 -0.901147 0.673211 -2.666733 7 8 0 -2.154380 -1.211340 -2.452310 8 7 0 -2.156461 -1.327165 0.032464 9 1 0 -2.392048 -1.779973 -0.914814 10 1 0 -1.595617 -1.959793 0.609221 11 1 0 -3.007538 -1.092842 0.547931 12 1 0 -1.920195 0.771608 -0.131099 13 1 0 0.517989 0.754344 -0.497499 14 1 0 0.571043 -1.011327 -0.322998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.850219 0.000000 3 H 2.409354 1.348825 0.000000 4 C 1.518472 2.787755 3.755520 0.000000 5 C 2.550052 4.220191 4.959225 1.579705 0.000000 6 O 2.928406 4.661375 5.217333 2.393830 1.237730 7 O 3.475643 5.042567 5.818996 2.389752 1.266298 8 N 2.528173 3.263363 4.325017 1.507922 2.442842 9 H 3.102105 4.193067 5.129597 1.984625 2.126371 10 H 2.561012 2.963525 3.888071 2.135648 3.170649 11 H 3.266083 3.627610 4.845216 2.136482 3.125802 12 H 2.161940 2.954244 4.075705 1.091182 2.192929 13 H 1.088794 2.446287 2.714628 2.104901 2.708403 14 H 1.092998 2.442755 2.610624 2.160798 2.792719 6 7 8 9 10 6 O 0.000000 7 O 2.273347 0.000000 8 N 3.586501 2.487473 0.000000 9 H 3.363052 1.656418 1.076045 0.000000 10 H 4.259915 3.200839 1.023432 1.728965 0.000000 11 H 4.229645 3.121437 1.022226 1.729336 1.657975 12 H 2.734517 3.061853 2.118354 2.710612 2.848503 13 H 2.593474 3.850553 3.430193 3.881395 3.613682 14 H 3.240079 3.464377 2.768644 3.117847 2.542250 11 12 13 14 11 H 0.000000 12 H 2.262646 0.000000 13 H 4.115138 2.465621 0.000000 14 H 3.683939 3.069520 1.775066 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 -0.798940 -0.623810 -0.380104 2 16 0 -2.514250 -0.098363 0.072587 3 1 0 -3.153361 -0.876306 -0.825005 4 6 0 0.242075 0.155439 0.403999 5 6 0 1.698807 -0.342607 0.049953 6 8 0 1.913007 -1.549225 0.223642 7 8 0 2.463461 0.574834 -0.370898 8 7 0 0.255186 1.627825 0.078827 9 1 0 1.251728 1.703036 -0.320072 10 1 0 -0.439231 1.900262 -0.621869 11 1 0 0.141141 2.232208 0.895320 12 1 0 0.080429 0.046622 1.477641 13 1 0 -0.653320 -1.673305 -0.129452 14 1 0 -0.649081 -0.492486 -1.454786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3571148 1.1820030 0.9773413 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 373.7261486764 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 -0.798940 -0.623810 -0.380104 2 S 2 2.0175 1.100 -2.514250 -0.098363 0.072587 3 H 3 1.4430 1.100 -3.153361 -0.876306 -0.825005 4 C 4 1.9255 1.100 0.242075 0.155439 0.403999 5 C 5 1.9255 1.100 1.698807 -0.342607 0.049953 6 O 6 1.7500 1.100 1.913007 -1.549225 0.223642 7 O 7 1.7500 1.100 2.463461 0.574834 -0.370898 8 N 8 1.8300 1.100 0.255186 1.627825 0.078827 9 H 9 1.4430 1.100 1.251728 1.703036 -0.320072 10 H 10 1.4430 1.100 -0.439231 1.900262 -0.621869 11 H 11 1.4430 1.100 0.141141 2.232208 0.895320 12 H 12 1.4430 1.100 0.080429 0.046622 1.477641 13 H 13 1.4430 1.100 -0.653320 -1.673305 -0.129452 14 H 14 1.4430 1.100 -0.649081 -0.492486 -1.454786 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.87D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000356 -0.001599 -0.001946 Ang= 0.29 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. Keep R1 ints in memory in canonical form, NReq=34039285. 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= 5156163. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 903 566. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-13 for 853 851. Error on total polarization charges = 0.00775 SCF Done: E(RB3LYP) = -721.929701876 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 -0.000639719 0.000221464 0.000608890 2 16 0.000316667 0.000327415 -0.000016206 3 1 -0.000137054 -0.000490135 0.000300596 4 6 -0.002028264 -0.000343017 -0.000927330 5 6 -0.000294105 0.000826184 0.001932382 6 8 0.001102426 0.002081832 -0.002780423 7 8 0.000451446 -0.001523773 -0.001304891 8 7 0.003162917 -0.002581990 -0.001174857 9 1 -0.003042183 0.001838472 0.002538978 10 1 -0.000511697 0.000234934 0.001195135 11 1 0.000134187 -0.000569513 -0.000658613 12 1 -0.000318605 0.000233639 0.000509757 13 1 0.001108122 0.000299441 -0.000480295 14 1 0.000695863 -0.000554952 0.000256878 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162917 RMS 0.001299867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003425696 RMS 0.001087572 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 9 11 10 DE= 2.12D-04 DEPred=-2.48D-04 R=-8.55D-01 Trust test=-8.55D-01 RLast= 8.57D-01 DXMaxT set to 8.59D-01 ITU= -1 1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66167. Iteration 1 RMS(Cart)= 0.07455341 RMS(Int)= 0.00494774 Iteration 2 RMS(Cart)= 0.00512060 RMS(Int)= 0.00002745 Iteration 3 RMS(Cart)= 0.00001917 RMS(Int)= 0.00002199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49641 0.00029 0.00150 0.00000 0.00150 3.49791 R2 2.86950 0.00144 -0.00102 0.00000 -0.00102 2.86848 R3 2.05752 0.00094 0.00136 0.00000 0.00136 2.05888 R4 2.06547 0.00070 0.00108 0.00000 0.00108 2.06655 R5 2.54891 -0.00010 -0.00052 0.00000 -0.00052 2.54839 R6 2.98521 0.00199 0.00124 0.00000 0.00124 2.98645 R7 2.84956 0.00165 0.00096 0.00000 0.00096 2.85052 R8 2.06203 0.00050 0.00253 0.00000 0.00253 2.06456 R9 2.33897 0.00343 0.00102 0.00000 0.00102 2.33999 R10 2.39296 0.00139 0.00144 0.00000 0.00144 2.39440 R11 2.03343 -0.00233 -0.00797 0.00000 -0.00797 2.02546 R12 1.93401 0.00027 -0.00069 0.00000 -0.00069 1.93331 R13 1.93173 -0.00059 -0.00095 0.00000 -0.00095 1.93077 A1 1.94282 -0.00054 -0.00199 0.00000 -0.00199 1.94083 A2 1.91921 -0.00006 0.00247 0.00000 0.00247 1.92168 A3 1.91087 -0.00019 -0.00452 0.00000 -0.00452 1.90635 A4 1.85885 0.00099 0.00663 0.00000 0.00663 1.86549 A5 1.93058 0.00027 0.00214 0.00000 0.00215 1.93272 A6 1.90057 -0.00045 -0.00454 0.00000 -0.00454 1.89603 A7 1.68370 0.00067 0.00329 0.00000 0.00329 1.68699 A8 1.93336 -0.00089 0.01866 0.00000 0.01870 1.95206 A9 1.97762 -0.00155 0.00183 0.00000 0.00193 1.97955 A10 1.93408 0.00074 -0.00137 0.00000 -0.00139 1.93268 A11 1.82503 0.00255 0.00735 0.00000 0.00743 1.83245 A12 1.90253 -0.00022 -0.01471 0.00000 -0.01472 1.88781 A13 1.88687 -0.00052 -0.01318 0.00000 -0.01319 1.87368 A14 2.02138 0.00118 0.00581 0.00000 0.00583 2.02721 A15 1.98549 0.00046 -0.00171 0.00000 -0.00169 1.98380 A16 2.27632 -0.00165 -0.00424 0.00000 -0.00422 2.27209 A17 1.72768 0.00188 0.00495 0.00000 0.00497 1.73265 A18 1.98413 0.00055 -0.00440 0.00000 -0.00440 1.97973 A19 1.98679 -0.00019 0.00615 0.00000 0.00616 1.99295 A20 1.93475 0.00055 -0.01235 0.00000 -0.01235 1.92240 A21 1.93702 -0.00207 0.00890 0.00000 0.00894 1.94596 A22 1.88996 -0.00063 -0.00303 0.00000 -0.00303 1.88693 D1 3.07313 -0.00074 -0.09047 0.00000 -0.09047 2.98266 D2 -1.15429 0.00012 -0.08191 0.00000 -0.08191 -1.23621 D3 0.93316 -0.00059 -0.08876 0.00000 -0.08876 0.84440 D4 3.10243 -0.00060 -0.03519 0.00000 -0.03518 3.06725 D5 -1.13609 0.00102 -0.01140 0.00000 -0.01141 -1.14751 D6 0.98846 -0.00022 -0.02820 0.00000 -0.02819 0.96027 D7 1.01053 -0.00084 -0.04119 0.00000 -0.04118 0.96935 D8 3.05519 0.00078 -0.01740 0.00000 -0.01741 3.03778 D9 -1.10344 -0.00045 -0.03420 0.00000 -0.03419 -1.13763 D10 -1.05217 -0.00103 -0.04082 0.00000 -0.04081 -1.09298 D11 0.99249 0.00060 -0.01703 0.00000 -0.01704 0.97545 D12 3.11705 -0.00064 -0.03383 0.00000 -0.03382 3.08322 D13 -0.98742 -0.00048 0.07210 0.00000 0.07205 -0.91537 D14 2.15401 -0.00125 0.08495 0.00000 0.08491 2.23892 D15 -3.12371 0.00030 0.05437 0.00000 0.05440 -3.06931 D16 0.01772 -0.00047 0.06722 0.00000 0.06725 0.08498 D17 1.14508 -0.00028 0.07241 0.00000 0.07242 1.21751 D18 -1.99667 -0.00105 0.08526 0.00000 0.08528 -1.91139 D19 -2.04912 -0.00160 -0.17157 0.00000 -0.17159 -2.22071 D20 0.00296 0.00035 -0.18488 0.00000 -0.18489 -0.18193 D21 2.17824 -0.00021 -0.18762 0.00000 -0.18762 1.99062 D22 0.05800 -0.00189 -0.14247 0.00000 -0.14248 -0.08448 D23 2.11008 0.00006 -0.15578 0.00000 -0.15578 1.95430 D24 -1.99783 -0.00049 -0.15852 0.00000 -0.15851 -2.15634 D25 2.08330 -0.00113 -0.16156 0.00000 -0.16157 1.92173 D26 -2.14780 0.00082 -0.17487 0.00000 -0.17487 -2.32267 D27 0.02748 0.00027 -0.17761 0.00000 -0.17760 -0.15012 Item Value Threshold Converged? Maximum Force 0.003426 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.244594 0.001800 NO RMS Displacement 0.074681 0.001200 NO Predicted change in Energy=-6.417974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056110 -0.082596 -0.003250 2 16 0 0.147137 0.153282 1.830415 3 1 0 1.474471 -0.053413 1.948934 4 6 0 -1.384341 -0.135023 -0.479149 5 6 0 -1.480384 -0.227618 -2.053868 6 8 0 -0.852671 0.629307 -2.690236 7 8 0 -2.213065 -1.176629 -2.463749 8 7 0 -2.140345 -1.337247 0.029251 9 1 0 -2.509906 -1.715772 -0.902926 10 1 0 -1.541503 -2.033713 0.479787 11 1 0 -2.903105 -1.111663 0.670518 12 1 0 -1.930966 0.754116 -0.156302 13 1 0 0.527328 0.757303 -0.512727 14 1 0 0.587367 -0.998931 -0.275262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.851014 0.000000 3 H 2.413219 1.348550 0.000000 4 C 1.517935 2.786150 3.751674 0.000000 5 C 2.566492 4.228660 4.978348 1.580360 0.000000 6 O 2.924479 4.654299 5.234845 2.399120 1.238268 7 O 3.521380 5.077308 5.859293 2.389636 1.267061 8 N 2.529748 3.270847 4.289559 1.508428 2.450757 9 H 3.171927 4.245514 5.174148 1.986265 2.144571 10 H 2.567596 3.075491 3.895649 2.132904 3.112093 11 H 3.204668 3.499917 4.681604 2.140609 3.198117 12 H 2.161477 2.937100 4.084254 1.092520 2.183480 13 H 1.089515 2.449429 2.759369 2.109941 2.715896 14 H 1.093569 2.440342 2.574492 2.162299 2.834424 6 7 8 9 10 6 O 0.000000 7 O 2.272305 0.000000 8 N 3.594586 2.499227 0.000000 9 H 3.382351 1.677784 1.071825 0.000000 10 H 4.197047 3.138470 1.023064 1.717785 0.000000 11 H 4.304639 3.209985 1.021721 1.730688 1.655450 12 H 2.756650 3.021865 2.109993 2.644422 2.885876 13 H 2.581148 3.880249 3.434729 3.936133 3.613158 14 H 3.249149 3.558577 2.765429 3.240512 2.484543 11 12 13 14 11 H 0.000000 12 H 2.260490 0.000000 13 H 4.081785 2.484000 0.000000 14 H 3.618093 3.070721 1.773232 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 -0.810756 -0.624580 -0.386910 2 16 0 -2.518530 -0.100256 0.097697 3 1 0 -3.171326 -0.788875 -0.860555 4 6 0 0.241497 0.160915 0.374595 5 6 0 1.702619 -0.348173 0.052894 6 8 0 1.898896 -1.563456 0.186572 7 8 0 2.498501 0.575400 -0.292112 8 7 0 0.256317 1.630223 0.033613 9 1 0 1.294693 1.741036 -0.207851 10 1 0 -0.321104 1.865445 -0.777507 11 1 0 -0.015923 2.241857 0.805432 12 1 0 0.081511 0.078047 1.452155 13 1 0 -0.658562 -1.675663 -0.143794 14 1 0 -0.686368 -0.493839 -1.465487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3710906 1.1765824 0.9698753 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 373.1693272340 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 -0.810756 -0.624580 -0.386910 2 S 2 2.0175 1.100 -2.518530 -0.100256 0.097697 3 H 3 1.4430 1.100 -3.171326 -0.788875 -0.860555 4 C 4 1.9255 1.100 0.241497 0.160915 0.374595 5 C 5 1.9255 1.100 1.702619 -0.348173 0.052894 6 O 6 1.7500 1.100 1.898896 -1.563456 0.186572 7 O 7 1.7500 1.100 2.498501 0.575400 -0.292112 8 N 8 1.8300 1.100 0.256317 1.630223 0.033613 9 H 9 1.4430 1.100 1.294693 1.741036 -0.207851 10 H 10 1.4430 1.100 -0.321104 1.865445 -0.777507 11 H 11 1.4430 1.100 -0.015923 2.241857 0.805432 12 H 12 1.4430 1.100 0.081511 0.078047 1.452155 13 H 13 1.4430 1.100 -0.658562 -1.675663 -0.143794 14 H 14 1.4430 1.100 -0.686368 -0.493839 -1.465487 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.88D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 -0.000495 -0.000556 Ang= 0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000240 0.001118 0.001388 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=34041845. 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= 5164032. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 423. Iteration 1 A*A^-1 deviation from orthogonality is 5.34D-15 for 530 119. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 437. Iteration 1 A^-1*A deviation from orthogonality is 4.63D-12 for 966 928. Error on total polarization charges = 0.00773 SCF Done: E(RB3LYP) = -721.929996598 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 0.000260936 -0.000071808 0.000203460 2 16 0.000060881 0.000085551 0.000015161 3 1 0.000051043 -0.000116156 0.000125936 4 6 -0.001407218 0.000733772 -0.000343743 5 6 -0.001211921 -0.001267982 0.000780918 6 8 0.001456085 0.001745278 -0.001421418 7 8 0.000062035 -0.000186383 0.000111009 8 7 0.000568885 -0.000565344 -0.001685169 9 1 -0.000199485 0.000176425 0.001598910 10 1 -0.000023768 -0.000292470 0.000482107 11 1 -0.000231041 -0.000163076 -0.000105005 12 1 0.000026706 0.000069527 0.000330445 13 1 0.000442559 0.000162376 -0.000234444 14 1 0.000144302 -0.000309711 0.000141833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745278 RMS 0.000703179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002679167 RMS 0.000494941 Search for a local minimum. Step number 12 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 10 12 ITU= 0 -1 1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00234 0.00328 0.00987 0.03561 Eigenvalues --- 0.04391 0.04815 0.04974 0.05816 0.05978 Eigenvalues --- 0.06828 0.08195 0.11200 0.13050 0.13694 Eigenvalues --- 0.15901 0.16073 0.16160 0.16909 0.18439 Eigenvalues --- 0.21275 0.22118 0.24318 0.25992 0.26720 Eigenvalues --- 0.28245 0.29923 0.31639 0.31915 0.32081 Eigenvalues --- 0.32423 0.33698 0.35047 0.40709 0.57224 Eigenvalues --- 0.99585 RFO step: Lambda=-7.24389059D-05 EMin= 1.10993543D-03 Quartic linear search produced a step of -0.06659. Iteration 1 RMS(Cart)= 0.01138061 RMS(Int)= 0.00014146 Iteration 2 RMS(Cart)= 0.00012431 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49791 0.00015 0.00005 0.00020 0.00025 3.49816 R2 2.86848 0.00096 -0.00003 0.00382 0.00379 2.87227 R3 2.05888 0.00043 0.00005 0.00109 0.00114 2.06003 R4 2.06655 0.00028 0.00004 0.00067 0.00071 2.06726 R5 2.54839 0.00007 -0.00002 0.00027 0.00026 2.54865 R6 2.98645 0.00049 0.00004 0.00145 0.00149 2.98794 R7 2.85052 0.00073 0.00003 0.00235 0.00239 2.85290 R8 2.06456 0.00014 0.00009 0.00005 0.00014 2.06470 R9 2.33999 0.00268 0.00003 0.00235 0.00239 2.34237 R10 2.39440 0.00006 0.00005 -0.00095 -0.00090 2.39350 R11 2.02546 -0.00138 -0.00027 -0.00476 -0.00503 2.02043 R12 1.93331 0.00041 -0.00002 0.00065 0.00063 1.93394 R13 1.93077 0.00006 -0.00003 -0.00016 -0.00020 1.93058 A1 1.94083 -0.00010 -0.00007 0.00007 0.00000 1.94083 A2 1.92168 -0.00005 0.00008 -0.00023 -0.00015 1.92153 A3 1.90635 -0.00007 -0.00015 -0.00109 -0.00125 1.90510 A4 1.86549 0.00033 0.00023 0.00240 0.00263 1.86811 A5 1.93272 -0.00001 0.00007 -0.00109 -0.00102 1.93171 A6 1.89603 -0.00010 -0.00015 0.00001 -0.00015 1.89588 A7 1.68699 0.00029 0.00011 0.00081 0.00092 1.68791 A8 1.95206 -0.00012 0.00063 -0.00417 -0.00354 1.94852 A9 1.97955 -0.00073 0.00006 -0.00536 -0.00530 1.97424 A10 1.93268 0.00021 -0.00004 0.00029 0.00025 1.93293 A11 1.83245 0.00061 0.00024 0.00247 0.00270 1.83515 A12 1.88781 -0.00004 -0.00050 0.00484 0.00433 1.89214 A13 1.87368 0.00011 -0.00045 0.00269 0.00223 1.87591 A14 2.02721 0.00018 0.00020 -0.00047 -0.00027 2.02693 A15 1.98380 -0.00025 -0.00006 0.00026 0.00020 1.98400 A16 2.27209 0.00008 -0.00015 0.00026 0.00011 2.27221 A17 1.73265 0.00100 0.00017 0.00803 0.00819 1.74084 A18 1.97973 0.00024 -0.00015 0.00129 0.00114 1.98087 A19 1.99295 0.00002 0.00021 -0.00139 -0.00118 1.99177 A20 1.92240 -0.00028 -0.00042 0.00059 0.00015 1.92256 A21 1.94596 -0.00066 0.00030 -0.00584 -0.00554 1.94042 A22 1.88693 -0.00028 -0.00010 -0.00221 -0.00232 1.88461 D1 2.98266 -0.00024 -0.00308 -0.01821 -0.02129 2.96137 D2 -1.23621 0.00008 -0.00279 -0.01533 -0.01812 -1.25433 D3 0.84440 -0.00011 -0.00302 -0.01614 -0.01916 0.82524 D4 3.06725 -0.00006 -0.00120 -0.01383 -0.01503 3.05222 D5 -1.14751 0.00014 -0.00039 -0.01730 -0.01769 -1.16519 D6 0.96027 -0.00007 -0.00096 -0.01736 -0.01832 0.94195 D7 0.96935 -0.00015 -0.00140 -0.01508 -0.01649 0.95285 D8 3.03778 0.00004 -0.00059 -0.01856 -0.01915 3.01863 D9 -1.13763 -0.00016 -0.00116 -0.01862 -0.01978 -1.15742 D10 -1.09298 -0.00022 -0.00139 -0.01592 -0.01731 -1.11029 D11 0.97545 -0.00003 -0.00058 -0.01939 -0.01997 0.95548 D12 3.08322 -0.00023 -0.00115 -0.01945 -0.02060 3.06262 D13 -0.91537 -0.00015 0.00246 -0.01328 -0.01083 -0.92620 D14 2.23892 -0.00037 0.00290 -0.01686 -0.01397 2.22495 D15 -3.06931 0.00041 0.00185 -0.00589 -0.00404 -3.07335 D16 0.08498 0.00020 0.00229 -0.00947 -0.00718 0.07780 D17 1.21751 0.00001 0.00246 -0.01230 -0.00984 1.20767 D18 -1.91139 -0.00020 0.00290 -0.01588 -0.01298 -1.92437 D19 -2.22071 -0.00015 -0.00584 0.01743 0.01159 -2.20912 D20 -0.18193 0.00019 -0.00629 0.02321 0.01692 -0.16501 D21 1.99062 0.00002 -0.00639 0.02009 0.01370 2.00432 D22 -0.08448 -0.00031 -0.00485 0.01078 0.00592 -0.07857 D23 1.95430 0.00003 -0.00530 0.01655 0.01125 1.96555 D24 -2.15634 -0.00015 -0.00540 0.01343 0.00803 -2.14830 D25 1.92173 -0.00002 -0.00550 0.01863 0.01312 1.93486 D26 -2.32267 0.00032 -0.00595 0.02440 0.01845 -2.30422 D27 -0.15012 0.00014 -0.00605 0.02128 0.01524 -0.13488 Item Value Threshold Converged? Maximum Force 0.002679 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.039226 0.001800 NO RMS Displacement 0.011378 0.001200 NO Predicted change in Energy=-3.677188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055172 -0.083143 -0.005313 2 16 0 0.150280 0.174039 1.825412 3 1 0 1.471287 -0.067529 1.950066 4 6 0 -1.388148 -0.131822 -0.479311 5 6 0 -1.481721 -0.220565 -2.055191 6 8 0 -0.860427 0.644982 -2.688640 7 8 0 -2.202058 -1.176717 -2.468861 8 7 0 -2.138520 -1.339178 0.029020 9 1 0 -2.504104 -1.728217 -0.897321 10 1 0 -1.538246 -2.028861 0.488749 11 1 0 -2.906710 -1.116207 0.664529 12 1 0 -1.933642 0.755978 -0.150673 13 1 0 0.534328 0.746436 -0.525475 14 1 0 0.578634 -1.007793 -0.265556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.851146 0.000000 3 H 2.414360 1.348686 0.000000 4 C 1.519940 2.787841 3.752649 0.000000 5 C 2.565721 4.228264 4.978530 1.581148 0.000000 6 O 2.927239 4.649729 5.240435 2.400635 1.239530 7 O 3.515688 5.079254 5.852408 2.390098 1.266584 8 N 2.528061 3.279551 4.282314 1.509691 2.454917 9 H 3.170464 4.251777 5.164226 1.992126 2.158459 10 H 2.562986 3.080674 3.878087 2.135047 3.121660 11 H 3.207594 3.515334 4.681793 2.140891 3.198382 12 H 2.163477 2.930238 4.084704 1.092591 2.187478 13 H 1.090119 2.449857 2.769248 2.114091 2.709165 14 H 1.093945 2.439746 2.567081 2.163619 2.840349 6 7 8 9 10 6 O 0.000000 7 O 2.273074 0.000000 8 N 3.599457 2.503965 0.000000 9 H 3.397436 1.692667 1.069164 0.000000 10 H 4.207692 3.148691 1.023397 1.715942 0.000000 11 H 4.304974 3.212216 1.021618 1.725116 1.654245 12 H 2.757787 3.030075 2.112804 2.655962 2.884531 13 H 2.575833 3.868214 3.435312 3.936273 3.609222 14 H 3.267093 3.551808 2.753093 3.228222 2.468347 11 12 13 14 11 H 0.000000 12 H 2.261966 0.000000 13 H 4.089778 2.496285 0.000000 14 H 3.608938 3.071745 1.773933 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 -0.809593 -0.614261 -0.397082 2 16 0 -2.518752 -0.107163 0.101285 3 1 0 -3.169989 -0.758894 -0.883646 4 6 0 0.242199 0.164113 0.376276 5 6 0 1.702249 -0.350463 0.054568 6 8 0 1.894861 -1.567252 0.191533 7 8 0 2.499551 0.568782 -0.296902 8 7 0 0.258906 1.635259 0.037726 9 1 0 1.292244 1.752037 -0.210642 10 1 0 -0.326418 1.875489 -0.766655 11 1 0 -0.005443 2.245205 0.813476 12 1 0 0.074856 0.076851 1.452444 13 1 0 -0.652598 -1.670040 -0.175629 14 1 0 -0.689392 -0.461433 -1.473610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3521690 1.1762370 0.9697638 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 372.9559261568 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 -0.809593 -0.614261 -0.397082 2 S 2 2.0175 1.100 -2.518752 -0.107163 0.101285 3 H 3 1.4430 1.100 -3.169989 -0.758894 -0.883646 4 C 4 1.9255 1.100 0.242199 0.164113 0.376276 5 C 5 1.9255 1.100 1.702249 -0.350463 0.054568 6 O 6 1.7500 1.100 1.894861 -1.567252 0.191533 7 O 7 1.7500 1.100 2.499551 0.568782 -0.296902 8 N 8 1.8300 1.100 0.258906 1.635259 0.037726 9 H 9 1.4430 1.100 1.292244 1.752037 -0.210642 10 H 10 1.4430 1.100 -0.326418 1.875489 -0.766655 11 H 11 1.4430 1.100 -0.005443 2.245205 0.813476 12 H 12 1.4430 1.100 0.074856 0.076851 1.452444 13 H 13 1.4430 1.100 -0.652598 -1.670040 -0.175629 14 H 14 1.4430 1.100 -0.689392 -0.461433 -1.473610 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.88D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001476 0.000017 0.000297 Ang= -0.17 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. Keep R1 ints in memory in canonical form, NReq=34050233. 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= 5187675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 143. Iteration 1 A*A^-1 deviation from orthogonality is 7.05D-15 for 989 143. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 176. Iteration 1 A^-1*A deviation from orthogonality is 6.35D-14 for 985 975. Error on total polarization charges = 0.00773 SCF Done: E(RB3LYP) = -721.930046390 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 -0.000027517 0.000019105 -0.000016249 2 16 0.000015074 -0.000033478 0.000067117 3 1 -0.000003402 -0.000083234 0.000084447 4 6 -0.000034191 0.000273573 -0.000296023 5 6 -0.000984026 -0.001028234 0.000359104 6 8 0.000683415 0.000847626 -0.000443313 7 8 0.000055377 0.000000004 0.000090340 8 7 0.000371514 -0.000294570 -0.001302094 9 1 0.000278172 0.000590176 0.001046179 10 1 -0.000009639 -0.000074125 0.000245930 11 1 -0.000305630 0.000026191 0.000063134 12 1 -0.000079833 -0.000110088 0.000134212 13 1 0.000017361 -0.000078377 -0.000084241 14 1 0.000023326 -0.000054568 0.000051457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302094 RMS 0.000419567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001209730 RMS 0.000244878 Search for a local minimum. Step number 13 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 12 13 DE= -4.98D-05 DEPred=-3.68D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 1.4440D+00 2.4455D-01 Trust test= 1.35D+00 RLast= 8.15D-02 DXMaxT set to 8.59D-01 ITU= 1 0 -1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00096 0.00229 0.00330 0.01005 0.03584 Eigenvalues --- 0.04167 0.04710 0.05007 0.05814 0.06073 Eigenvalues --- 0.06837 0.08398 0.11206 0.12163 0.13725 Eigenvalues --- 0.15689 0.16053 0.16114 0.17144 0.18628 Eigenvalues --- 0.20290 0.22097 0.24321 0.26000 0.26653 Eigenvalues --- 0.27729 0.28720 0.31593 0.31837 0.32085 Eigenvalues --- 0.32446 0.35059 0.36659 0.41029 0.57229 Eigenvalues --- 0.94789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-7.98630848D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35480 -0.35480 Iteration 1 RMS(Cart)= 0.01719607 RMS(Int)= 0.00026739 Iteration 2 RMS(Cart)= 0.00025242 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49816 0.00015 0.00009 0.00081 0.00090 3.49906 R2 2.87227 0.00003 0.00134 0.00031 0.00165 2.87392 R3 2.06003 -0.00001 0.00040 -0.00016 0.00024 2.06027 R4 2.06726 0.00003 0.00025 0.00002 0.00027 2.06753 R5 2.54865 0.00001 0.00009 0.00002 0.00011 2.54876 R6 2.98794 0.00002 0.00053 0.00041 0.00094 2.98888 R7 2.85290 -0.00033 0.00085 -0.00069 0.00016 2.85306 R8 2.06470 -0.00001 0.00005 -0.00031 -0.00026 2.06444 R9 2.34237 0.00116 0.00085 0.00176 0.00261 2.34498 R10 2.39350 -0.00006 -0.00032 -0.00088 -0.00120 2.39230 R11 2.02043 -0.00121 -0.00178 -0.00481 -0.00659 2.01383 R12 1.93394 0.00017 0.00022 0.00045 0.00068 1.93462 R13 1.93058 0.00026 -0.00007 0.00105 0.00098 1.93156 A1 1.94083 -0.00018 0.00000 -0.00098 -0.00098 1.93985 A2 1.92153 0.00013 -0.00005 0.00159 0.00154 1.92307 A3 1.90510 -0.00001 -0.00044 -0.00110 -0.00154 1.90356 A4 1.86811 0.00007 0.00093 0.00099 0.00192 1.87003 A5 1.93171 0.00002 -0.00036 -0.00058 -0.00094 1.93077 A6 1.89588 -0.00003 -0.00005 0.00017 0.00012 1.89600 A7 1.68791 0.00020 0.00033 0.00129 0.00161 1.68952 A8 1.94852 0.00026 -0.00125 0.00024 -0.00102 1.94750 A9 1.97424 -0.00031 -0.00188 -0.00304 -0.00492 1.96932 A10 1.93293 0.00008 0.00009 0.00142 0.00151 1.93444 A11 1.83515 -0.00004 0.00096 -0.00092 0.00003 1.83518 A12 1.89214 -0.00003 0.00154 0.00305 0.00459 1.89673 A13 1.87591 0.00004 0.00079 -0.00067 0.00012 1.87603 A14 2.02693 -0.00023 -0.00010 -0.00284 -0.00294 2.02399 A15 1.98400 0.00003 0.00007 0.00108 0.00115 1.98515 A16 2.27221 0.00020 0.00004 0.00179 0.00182 2.27403 A17 1.74084 -0.00010 0.00290 0.00019 0.00308 1.74392 A18 1.98087 0.00015 0.00040 0.00181 0.00221 1.98308 A19 1.99177 0.00004 -0.00042 -0.00094 -0.00135 1.99042 A20 1.92256 0.00010 0.00005 0.00243 0.00247 1.92503 A21 1.94042 -0.00009 -0.00197 -0.00322 -0.00518 1.93524 A22 1.88461 -0.00009 -0.00082 -0.00025 -0.00107 1.88354 D1 2.96137 -0.00012 -0.00755 -0.03282 -0.04038 2.92100 D2 -1.25433 -0.00006 -0.00643 -0.03120 -0.03763 -1.29196 D3 0.82524 -0.00002 -0.00680 -0.03070 -0.03750 0.78774 D4 3.05222 0.00017 -0.00533 0.01260 0.00726 3.05948 D5 -1.16519 0.00009 -0.00627 0.00952 0.00325 -1.16194 D6 0.94195 -0.00002 -0.00650 0.00757 0.00107 0.94302 D7 0.95285 0.00006 -0.00585 0.01061 0.00475 0.95761 D8 3.01863 -0.00002 -0.00679 0.00753 0.00074 3.01937 D9 -1.15742 -0.00013 -0.00702 0.00558 -0.00143 -1.15885 D10 -1.11029 0.00004 -0.00614 0.01014 0.00399 -1.10630 D11 0.95548 -0.00003 -0.00708 0.00706 -0.00002 0.95546 D12 3.06262 -0.00014 -0.00731 0.00511 -0.00220 3.06043 D13 -0.92620 -0.00013 -0.00384 -0.00976 -0.01361 -0.93981 D14 2.22495 -0.00020 -0.00496 -0.01248 -0.01744 2.20751 D15 -3.07335 0.00012 -0.00143 -0.00559 -0.00702 -3.08037 D16 0.07780 0.00005 -0.00255 -0.00831 -0.01085 0.06695 D17 1.20767 0.00011 -0.00349 -0.00575 -0.00925 1.19842 D18 -1.92437 0.00004 -0.00460 -0.00847 -0.01308 -1.93745 D19 -2.20912 -0.00013 0.00411 0.01647 0.02058 -2.18854 D20 -0.16501 -0.00001 0.00600 0.02018 0.02618 -0.13883 D21 2.00432 0.00002 0.00486 0.02057 0.02543 2.02976 D22 -0.07857 -0.00001 0.00210 0.01437 0.01646 -0.06210 D23 1.96555 0.00010 0.00399 0.01807 0.02206 1.98761 D24 -2.14830 0.00013 0.00285 0.01846 0.02131 -2.12699 D25 1.93486 -0.00005 0.00466 0.01712 0.02176 1.95662 D26 -2.30422 0.00006 0.00655 0.02082 0.02737 -2.27685 D27 -0.13488 0.00009 0.00541 0.02121 0.02662 -0.10827 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.087001 0.001800 NO RMS Displacement 0.017194 0.001200 NO Predicted change in Energy=-1.700036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054452 -0.075240 -0.010231 2 16 0 0.150999 0.177811 1.821477 3 1 0 1.461191 -0.113568 1.954168 4 6 0 -1.390562 -0.125287 -0.481723 5 6 0 -1.485387 -0.221077 -2.057617 6 8 0 -0.874625 0.652650 -2.692780 7 8 0 -2.189575 -1.189802 -2.467886 8 7 0 -2.133045 -1.335146 0.032460 9 1 0 -2.483173 -1.740835 -0.888675 10 1 0 -1.532873 -2.011191 0.512908 11 1 0 -2.914311 -1.111819 0.652554 12 1 0 -1.937921 0.760627 -0.151561 13 1 0 0.533684 0.754476 -0.530374 14 1 0 0.577272 -1.000196 -0.271284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.851624 0.000000 3 H 2.416453 1.348744 0.000000 4 C 1.520815 2.788012 3.750493 0.000000 5 C 2.565962 4.228976 4.978784 1.581647 0.000000 6 O 2.930713 4.653590 5.257114 2.400031 1.240911 7 O 3.509697 5.074179 5.834461 2.390911 1.265950 8 N 2.524744 3.272076 4.254849 1.509776 2.455409 9 H 3.159970 4.238513 5.127159 1.992336 2.161404 10 H 2.557574 3.056061 3.826567 2.136862 3.132788 11 H 3.213617 3.525004 4.672870 2.140476 3.190654 12 H 2.165225 2.931918 4.092954 1.092453 2.191250 13 H 1.090247 2.451570 2.790469 2.116382 2.713083 14 H 1.094090 2.439069 2.553441 2.163821 2.837705 6 7 8 9 10 6 O 0.000000 7 O 2.274709 0.000000 8 N 3.600262 2.505205 0.000000 9 H 3.401616 1.698159 1.065675 0.000000 10 H 4.219689 3.160866 1.023755 1.714817 0.000000 11 H 4.297084 3.204445 1.022139 1.719572 1.654310 12 H 2.756819 3.038563 2.112866 2.664198 2.878986 13 H 2.582576 3.866563 3.434348 3.931460 3.606662 14 H 3.271627 3.537860 2.747775 3.208744 2.467748 11 12 13 14 11 H 0.000000 12 H 2.259644 0.000000 13 H 4.095246 2.500473 0.000000 14 H 3.613459 3.072625 1.774232 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 -0.806482 -0.617517 -0.396533 2 16 0 -2.517298 -0.112411 0.099945 3 1 0 -3.163947 -0.716572 -0.917870 4 6 0 0.242940 0.160354 0.382253 5 6 0 1.704978 -0.345878 0.053954 6 8 0 1.903551 -1.562457 0.196664 7 8 0 2.493282 0.575043 -0.310892 8 7 0 0.250331 1.632245 0.046240 9 1 0 1.274436 1.754143 -0.222111 10 1 0 -0.354919 1.875971 -0.742648 11 1 0 0.004459 2.239705 0.830656 12 1 0 0.074773 0.070000 1.457897 13 1 0 -0.648829 -1.674520 -0.180828 14 1 0 -0.684801 -0.458303 -1.472115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3523795 1.1762602 0.9708560 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 372.9695736845 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 -0.806482 -0.617517 -0.396533 2 S 2 2.0175 1.100 -2.517298 -0.112411 0.099945 3 H 3 1.4430 1.100 -3.163947 -0.716572 -0.917870 4 C 4 1.9255 1.100 0.242940 0.160354 0.382253 5 C 5 1.9255 1.100 1.704978 -0.345878 0.053954 6 O 6 1.7500 1.100 1.903551 -1.562457 0.196664 7 O 7 1.7500 1.100 2.493282 0.575043 -0.310892 8 N 8 1.8300 1.100 0.250331 1.632245 0.046240 9 H 9 1.4430 1.100 1.274436 1.754143 -0.222111 10 H 10 1.4430 1.100 -0.354919 1.875971 -0.742648 11 H 11 1.4430 1.100 0.004459 2.239705 0.830656 12 H 12 1.4430 1.100 0.074773 0.070000 1.457897 13 H 13 1.4430 1.100 -0.648829 -1.674520 -0.180828 14 H 14 1.4430 1.100 -0.684801 -0.458303 -1.472115 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.89D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001069 -0.000197 -0.001202 Ang= -0.19 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. Keep R1 ints in memory in canonical form, NReq=34061391. 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= 5219283. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 674. Iteration 1 A*A^-1 deviation from orthogonality is 4.31D-15 for 1132 313. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-13 for 961 960. Error on total polarization charges = 0.00773 SCF Done: E(RB3LYP) = -721.930069234 A.U. after 10 cycles NFock= 10 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 -0.000120823 0.000071279 -0.000117904 2 16 0.000073971 -0.000034545 0.000038636 3 1 -0.000061087 -0.000057250 -0.000004953 4 6 0.000233767 -0.000255182 -0.000166615 5 6 0.000229101 0.000383556 0.000148907 6 8 -0.000310376 -0.000336579 0.000133421 7 8 0.000079896 0.000107564 -0.000177987 8 7 0.000109954 -0.000082562 0.000292157 9 1 -0.000209993 0.000041035 -0.000153070 10 1 -0.000052649 0.000199530 0.000134759 11 1 0.000091246 -0.000021490 -0.000077589 12 1 0.000030021 0.000029971 -0.000071898 13 1 -0.000062540 -0.000128600 -0.000000622 14 1 -0.000030488 0.000083273 0.000022758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383556 RMS 0.000152749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458644 RMS 0.000111111 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 10 12 13 14 DE= -2.28D-05 DEPred=-1.70D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.4440D+00 3.0825D-01 Trust test= 1.34D+00 RLast= 1.03D-01 DXMaxT set to 8.59D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00198 0.00338 0.01054 0.03818 Eigenvalues --- 0.04381 0.04650 0.05046 0.05823 0.06113 Eigenvalues --- 0.06779 0.08316 0.11189 0.12641 0.13730 Eigenvalues --- 0.15647 0.16114 0.16330 0.17213 0.18585 Eigenvalues --- 0.20617 0.22067 0.24326 0.26011 0.26670 Eigenvalues --- 0.28569 0.30094 0.31771 0.32073 0.32447 Eigenvalues --- 0.32805 0.35270 0.37845 0.40883 0.57242 Eigenvalues --- 1.00965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.62486287D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08168 0.10860 -0.19028 Iteration 1 RMS(Cart)= 0.01813093 RMS(Int)= 0.00023860 Iteration 2 RMS(Cart)= 0.00023986 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49906 0.00004 0.00012 0.00017 0.00029 3.49935 R2 2.87392 -0.00024 0.00086 -0.00017 0.00068 2.87461 R3 2.06027 -0.00012 0.00024 -0.00036 -0.00012 2.06015 R4 2.06753 -0.00010 0.00016 -0.00028 -0.00013 2.06740 R5 2.54876 -0.00006 0.00006 -0.00018 -0.00012 2.54864 R6 2.98888 -0.00011 0.00036 -0.00045 -0.00009 2.98879 R7 2.85306 0.00001 0.00047 0.00002 0.00049 2.85356 R8 2.06444 -0.00001 0.00000 -0.00032 -0.00031 2.06412 R9 2.34498 -0.00046 0.00067 -0.00015 0.00052 2.34550 R10 2.39230 -0.00007 -0.00027 0.00000 -0.00027 2.39203 R11 2.01383 0.00019 -0.00150 0.00040 -0.00109 2.01274 R12 1.93462 -0.00009 0.00018 -0.00012 0.00006 1.93467 R13 1.93156 -0.00013 0.00004 -0.00007 -0.00003 1.93153 A1 1.93985 -0.00002 -0.00008 -0.00013 -0.00021 1.93964 A2 1.92307 0.00007 0.00010 0.00103 0.00112 1.92419 A3 1.90356 -0.00003 -0.00036 -0.00053 -0.00089 1.90267 A4 1.87003 -0.00002 0.00066 0.00020 0.00085 1.87088 A5 1.93077 0.00001 -0.00027 -0.00064 -0.00091 1.92986 A6 1.89600 -0.00001 -0.00002 0.00010 0.00009 1.89609 A7 1.68952 0.00000 0.00031 0.00027 0.00057 1.69010 A8 1.94750 -0.00005 -0.00076 -0.00181 -0.00257 1.94493 A9 1.96932 -0.00013 -0.00141 -0.00127 -0.00268 1.96664 A10 1.93444 0.00007 0.00017 -0.00018 -0.00001 1.93443 A11 1.83518 0.00026 0.00052 0.00195 0.00245 1.83763 A12 1.89673 -0.00010 0.00120 0.00075 0.00195 1.89868 A13 1.87603 -0.00004 0.00043 0.00080 0.00122 1.87726 A14 2.02399 0.00001 -0.00029 -0.00083 -0.00113 2.02286 A15 1.98515 0.00025 0.00013 0.00126 0.00139 1.98653 A16 2.27403 -0.00026 0.00017 -0.00042 -0.00025 2.27378 A17 1.74392 0.00002 0.00181 0.00022 0.00202 1.74594 A18 1.98308 -0.00008 0.00040 0.00082 0.00121 1.98429 A19 1.99042 0.00000 -0.00033 -0.00138 -0.00171 1.98871 A20 1.92503 0.00014 0.00023 0.00414 0.00435 1.92938 A21 1.93524 -0.00005 -0.00148 -0.00267 -0.00415 1.93109 A22 1.88354 -0.00002 -0.00053 -0.00090 -0.00142 1.88211 D1 2.92100 -0.00005 -0.00735 -0.02207 -0.02942 2.89158 D2 -1.29196 -0.00004 -0.00652 -0.02125 -0.02777 -1.31973 D3 0.78774 -0.00003 -0.00671 -0.02083 -0.02754 0.76020 D4 3.05948 -0.00006 -0.00227 0.00746 0.00519 3.06467 D5 -1.16194 0.00015 -0.00310 0.00785 0.00475 -1.15719 D6 0.94302 0.00005 -0.00340 0.00787 0.00447 0.94749 D7 0.95761 -0.00012 -0.00275 0.00616 0.00341 0.96102 D8 3.01937 0.00009 -0.00358 0.00655 0.00297 3.02234 D9 -1.15885 -0.00001 -0.00388 0.00657 0.00269 -1.15616 D10 -1.10630 -0.00010 -0.00297 0.00628 0.00330 -1.10300 D11 0.95546 0.00011 -0.00380 0.00666 0.00286 0.95833 D12 3.06043 0.00001 -0.00410 0.00668 0.00258 3.06301 D13 -0.93981 -0.00005 -0.00317 -0.01826 -0.02143 -0.96124 D14 2.20751 -0.00002 -0.00408 -0.01945 -0.02353 2.18399 D15 -3.08037 -0.00003 -0.00134 -0.01692 -0.01826 -3.09863 D16 0.06695 0.00000 -0.00225 -0.01811 -0.02036 0.04660 D17 1.19842 -0.00007 -0.00263 -0.01915 -0.02178 1.17664 D18 -1.93745 -0.00003 -0.00354 -0.02034 -0.02388 -1.96133 D19 -2.18854 -0.00007 0.00389 0.02341 0.02729 -2.16125 D20 -0.13883 0.00006 0.00536 0.02873 0.03410 -0.10473 D21 2.02976 -0.00003 0.00468 0.02704 0.03173 2.06148 D22 -0.06210 -0.00004 0.00247 0.02174 0.02420 -0.03790 D23 1.98761 0.00009 0.00394 0.02706 0.03101 2.01862 D24 -2.12699 0.00001 0.00327 0.02537 0.02864 -2.09835 D25 1.95662 -0.00005 0.00427 0.02390 0.02817 1.98479 D26 -2.27685 0.00009 0.00575 0.02922 0.03497 -2.24188 D27 -0.10827 0.00000 0.00507 0.02752 0.03260 -0.07567 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.070362 0.001800 NO RMS Displacement 0.018123 0.001200 NO Predicted change in Energy=-7.229199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053900 -0.070721 -0.014643 2 16 0 0.154320 0.176939 1.817747 3 1 0 1.455568 -0.150802 1.952950 4 6 0 -1.392568 -0.121195 -0.482789 5 6 0 -1.487036 -0.219915 -2.058478 6 8 0 -0.895042 0.666944 -2.693749 7 8 0 -2.168614 -1.204361 -2.469067 8 7 0 -2.130868 -1.331561 0.036960 9 1 0 -2.460359 -1.756855 -0.882274 10 1 0 -1.534205 -1.990818 0.544412 11 1 0 -2.927892 -1.105809 0.635731 12 1 0 -1.938964 0.765053 -0.152475 13 1 0 0.532037 0.759795 -0.534381 14 1 0 0.575851 -0.995290 -0.278507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.851776 0.000000 3 H 2.417128 1.348682 0.000000 4 C 1.521176 2.788228 3.747744 0.000000 5 C 2.563981 4.228080 4.975464 1.581602 0.000000 6 O 2.936367 4.657775 5.271232 2.399383 1.241187 7 O 3.499843 5.067621 5.813684 2.391818 1.265807 8 N 2.523011 3.266321 4.234115 1.510036 2.457872 9 H 3.149179 4.226845 5.094349 1.993778 2.166333 10 H 2.553702 3.028477 3.782642 2.137918 3.148548 11 H 3.222650 3.541558 4.675663 2.139572 3.181137 12 H 2.165415 2.934193 4.098103 1.092287 2.192543 13 H 1.090184 2.452529 2.805158 2.117289 2.712814 14 H 1.094022 2.438461 2.542923 2.163435 2.832844 6 7 8 9 10 6 O 0.000000 7 O 2.274698 0.000000 8 N 3.602507 2.509537 0.000000 9 H 3.406826 1.705367 1.065097 0.000000 10 H 4.237678 3.178371 1.023784 1.716954 0.000000 11 H 4.284923 3.197809 1.022124 1.716620 1.653464 12 H 2.749086 3.049250 2.113882 2.676654 2.871290 13 H 2.589990 3.859331 3.433841 3.925429 3.605416 14 H 3.280236 3.517720 2.745710 3.187960 2.473986 11 12 13 14 11 H 0.000000 12 H 2.258178 0.000000 13 H 4.101310 2.500345 0.000000 14 H 3.622741 3.072293 1.774180 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 -0.802754 -0.618738 -0.397697 2 16 0 -2.515698 -0.118557 0.096991 3 1 0 -3.155981 -0.685748 -0.945733 4 6 0 0.243573 0.157636 0.387429 5 6 0 1.706228 -0.342180 0.052332 6 8 0 1.913319 -1.556052 0.207810 7 8 0 2.485392 0.578231 -0.332393 8 7 0 0.241803 1.631783 0.060174 9 1 0 1.257379 1.757554 -0.235154 10 1 0 -0.388935 1.882237 -0.706362 11 1 0 0.020980 2.233242 0.856554 12 1 0 0.075538 0.058467 1.462147 13 1 0 -0.643348 -1.676691 -0.188355 14 1 0 -0.679058 -0.452371 -1.471897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3477610 1.1763734 0.9722407 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 372.9827281433 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 -0.802754 -0.618738 -0.397697 2 S 2 2.0175 1.100 -2.515698 -0.118557 0.096991 3 H 3 1.4430 1.100 -3.155981 -0.685748 -0.945733 4 C 4 1.9255 1.100 0.243573 0.157636 0.387429 5 C 5 1.9255 1.100 1.706228 -0.342180 0.052332 6 O 6 1.7500 1.100 1.913319 -1.556052 0.207810 7 O 7 1.7500 1.100 2.485392 0.578231 -0.332393 8 N 8 1.8300 1.100 0.241803 1.631783 0.060174 9 H 9 1.4430 1.100 1.257379 1.757554 -0.235154 10 H 10 1.4430 1.100 -0.388935 1.882237 -0.706362 11 H 11 1.4430 1.100 0.020980 2.233242 0.856554 12 H 12 1.4430 1.100 0.075538 0.058467 1.462147 13 H 13 1.4430 1.100 -0.643348 -1.676691 -0.188355 14 H 14 1.4430 1.100 -0.679058 -0.452371 -1.471897 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.89D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001082 -0.000246 -0.001272 Ang= -0.19 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. Keep R1 ints in memory in canonical form, NReq=34083967. 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= 5282787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 5.25D-15 for 865 391. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1189. Iteration 1 A^-1*A deviation from orthogonality is 5.06D-10 for 639 515. Iteration 2 A*A^-1 deviation from unit magnitude is 1.05D-14 for 108. Iteration 2 A*A^-1 deviation from orthogonality is 5.83D-15 for 1027 232. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 225. Iteration 2 A^-1*A deviation from orthogonality is 4.94D-16 for 1278 1129. Error on total polarization charges = 0.00773 SCF Done: E(RB3LYP) = -721.930083906 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 -0.000163971 -0.000059158 -0.000099447 2 16 0.000121959 -0.000059574 0.000035769 3 1 -0.000071143 -0.000044269 -0.000028024 4 6 0.000223955 -0.000137321 -0.000091122 5 6 0.000132159 0.000360344 -0.000023853 6 8 -0.000303717 -0.000461445 0.000350530 7 8 0.000081007 0.000086114 0.000178883 8 7 -0.000006579 -0.000068349 -0.000134430 9 1 -0.000067146 0.000069154 -0.000121362 10 1 0.000009905 0.000188166 0.000085217 11 1 0.000067610 0.000057584 -0.000079069 12 1 0.000015468 0.000070819 -0.000103277 13 1 -0.000057798 -0.000068243 0.000022031 14 1 0.000018291 0.000066178 0.000008154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461445 RMS 0.000146377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655748 RMS 0.000135259 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 11 10 12 13 14 15 DE= -1.47D-05 DEPred=-7.23D-06 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.4440D+00 3.5197D-01 Trust test= 2.03D+00 RLast= 1.17D-01 DXMaxT set to 8.59D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00006 0.00188 0.00410 0.01059 0.04183 Eigenvalues --- 0.04451 0.04658 0.05039 0.05819 0.06187 Eigenvalues --- 0.06829 0.08235 0.11265 0.12841 0.13807 Eigenvalues --- 0.15939 0.16217 0.16358 0.17372 0.18755 Eigenvalues --- 0.21686 0.22361 0.24310 0.26008 0.26880 Eigenvalues --- 0.28431 0.30629 0.31813 0.32073 0.32441 Eigenvalues --- 0.32915 0.36272 0.40774 0.56793 0.66273 Eigenvalues --- 1.07912 Eigenvalue 1 is 6.44D-05 Eigenvector: D26 D20 D27 D21 D23 1 -0.30213 -0.30005 -0.28411 -0.28203 -0.26506 D24 D25 D19 D1 D2 1 -0.24705 -0.24486 -0.24278 0.22550 0.21337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.24033959D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39311 0.16792 -0.23389 -0.32714 Iteration 1 RMS(Cart)= 0.05663943 RMS(Int)= 0.00227080 Iteration 2 RMS(Cart)= 0.00229742 RMS(Int)= 0.00003180 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00003170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49935 0.00001 0.00070 0.00018 0.00089 3.50024 R2 2.87461 -0.00020 0.00244 0.00008 0.00252 2.87713 R3 2.06015 -0.00008 0.00046 -0.00060 -0.00014 2.06001 R4 2.06740 -0.00007 0.00034 -0.00053 -0.00019 2.06721 R5 2.54864 -0.00008 0.00010 -0.00048 -0.00038 2.54826 R6 2.98879 -0.00049 0.00098 -0.00173 -0.00074 2.98805 R7 2.85356 -0.00026 0.00106 -0.00005 0.00102 2.85457 R8 2.06412 0.00002 -0.00023 -0.00064 -0.00087 2.06325 R9 2.34550 -0.00066 0.00245 -0.00060 0.00185 2.34735 R10 2.39203 -0.00017 -0.00107 0.00000 -0.00107 2.39095 R11 2.01274 0.00011 -0.00577 0.00126 -0.00452 2.00823 R12 1.93467 -0.00006 0.00061 -0.00029 0.00032 1.93499 R13 1.93153 -0.00010 0.00048 -0.00041 0.00006 1.93160 A1 1.93964 0.00009 -0.00063 0.00017 -0.00048 1.93916 A2 1.92419 0.00002 0.00125 0.00191 0.00316 1.92735 A3 1.90267 -0.00008 -0.00162 -0.00139 -0.00302 1.89965 A4 1.87088 -0.00006 0.00227 0.00041 0.00267 1.87356 A5 1.92986 0.00003 -0.00122 -0.00126 -0.00249 1.92737 A6 1.89609 0.00000 0.00005 0.00022 0.00028 1.89636 A7 1.69010 -0.00004 0.00143 0.00028 0.00171 1.69181 A8 1.94493 0.00013 -0.00274 -0.00547 -0.00821 1.93672 A9 1.96664 0.00007 -0.00555 -0.00329 -0.00885 1.95779 A10 1.93443 -0.00002 0.00092 -0.00003 0.00093 1.93537 A11 1.83763 -0.00022 0.00186 0.00326 0.00501 1.84263 A12 1.89868 -0.00001 0.00476 0.00278 0.00751 1.90619 A13 1.87726 0.00005 0.00128 0.00334 0.00457 1.88183 A14 2.02286 0.00007 -0.00218 -0.00139 -0.00359 2.01927 A15 1.98653 -0.00019 0.00125 0.00208 0.00332 1.98985 A16 2.27378 0.00012 0.00096 -0.00067 0.00027 2.27406 A17 1.74594 -0.00007 0.00520 0.00129 0.00643 1.75237 A18 1.98429 -0.00013 0.00209 0.00177 0.00381 1.98810 A19 1.98871 -0.00004 -0.00182 -0.00393 -0.00574 1.98296 A20 1.92938 0.00014 0.00315 0.01036 0.01338 1.94276 A21 1.93109 0.00004 -0.00635 -0.00691 -0.01326 1.91784 A22 1.88211 0.00007 -0.00192 -0.00206 -0.00398 1.87814 D1 2.89158 -0.00001 -0.04118 -0.04889 -0.09007 2.80151 D2 -1.31973 -0.00002 -0.03796 -0.04705 -0.08501 -1.40473 D3 0.76020 -0.00005 -0.03814 -0.04649 -0.08463 0.67557 D4 3.06467 0.00012 0.00120 0.02126 0.02242 3.08709 D5 -1.15719 -0.00003 -0.00210 0.01947 0.01741 -1.13978 D6 0.94749 0.00006 -0.00363 0.02148 0.01785 0.96534 D7 0.96102 0.00008 -0.00139 0.01856 0.01714 0.97816 D8 3.02234 -0.00007 -0.00468 0.01678 0.01213 3.03447 D9 -1.15616 0.00003 -0.00622 0.01879 0.01256 -1.14360 D10 -1.10300 0.00010 -0.00213 0.01876 0.01661 -1.08639 D11 0.95833 -0.00005 -0.00542 0.01698 0.01159 0.96992 D12 3.06301 0.00005 -0.00696 0.01898 0.01203 3.07504 D13 -0.96124 -0.00002 -0.01960 -0.04536 -0.06496 -1.02620 D14 2.18399 -0.00004 -0.02360 -0.04937 -0.07297 2.11101 D15 -3.09863 -0.00003 -0.01244 -0.04030 -0.05271 3.13185 D16 0.04660 -0.00005 -0.01644 -0.04431 -0.06072 -0.01412 D17 1.17664 0.00003 -0.01697 -0.04707 -0.06407 1.11256 D18 -1.96133 0.00001 -0.02097 -0.05108 -0.07208 -2.03341 D19 -2.16125 -0.00001 0.02607 0.05970 0.08574 -2.07551 D20 -0.10473 0.00006 0.03363 0.07340 0.10707 0.00234 D21 2.06148 0.00001 0.03122 0.06879 0.10002 2.16150 D22 -0.03790 0.00004 0.02069 0.05323 0.07386 0.03596 D23 2.01862 0.00011 0.02825 0.06692 0.09519 2.11381 D24 -2.09835 0.00006 0.02584 0.06231 0.08814 -2.01022 D25 1.98479 -0.00006 0.02758 0.05952 0.08707 2.07185 D26 -2.24188 0.00001 0.03514 0.07321 0.10840 -2.13348 D27 -0.07567 -0.00004 0.03273 0.06860 0.10135 0.02568 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.221586 0.001800 NO RMS Displacement 0.056557 0.001200 NO Predicted change in Energy=-2.631584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052289 -0.055560 -0.028222 2 16 0 0.165752 0.168866 1.806872 3 1 0 1.433852 -0.268061 1.946210 4 6 0 -1.398995 -0.106851 -0.485582 5 6 0 -1.492404 -0.218389 -2.060082 6 8 0 -0.958060 0.703842 -2.697999 7 8 0 -2.103045 -1.248753 -2.467876 8 7 0 -2.123196 -1.319241 0.050587 9 1 0 -2.386690 -1.802876 -0.858267 10 1 0 -1.542109 -1.923320 0.638723 11 1 0 -2.967069 -1.091075 0.580329 12 1 0 -1.942840 0.780401 -0.155277 13 1 0 0.526200 0.779890 -0.543751 14 1 0 0.572442 -0.977472 -0.304228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.852245 0.000000 3 H 2.419144 1.348481 0.000000 4 C 1.522509 2.789229 3.736927 0.000000 5 C 2.557547 4.225255 4.961433 1.581208 0.000000 6 O 2.953845 4.673651 5.313616 2.397173 1.242165 7 O 3.467144 5.042871 5.740693 2.393557 1.265238 8 N 2.517109 3.246272 4.165449 1.510574 2.462660 9 H 3.112990 4.183981 4.981696 1.997733 2.180529 10 H 2.544690 2.942550 3.647705 2.141051 3.192617 11 H 3.249484 3.592551 4.680928 2.136286 3.147695 12 H 2.166913 2.944514 4.113098 1.091826 2.197443 13 H 1.090109 2.455341 2.849901 2.120394 2.714882 14 H 1.093920 2.436438 2.511924 2.162738 2.814751 6 7 8 9 10 6 O 0.000000 7 O 2.275209 0.000000 8 N 3.606263 2.519529 0.000000 9 H 3.421876 1.725789 1.062708 0.000000 10 H 4.286817 3.228102 1.023952 1.723021 0.000000 11 H 4.243263 3.172215 1.022158 1.706768 1.651227 12 H 2.727835 3.080786 2.117405 2.713765 2.846248 13 H 2.617173 3.838043 3.432039 3.905705 3.603261 14 H 3.301422 3.451550 2.740286 3.121653 2.501022 11 12 13 14 11 H 0.000000 12 H 2.256676 0.000000 13 H 4.119101 2.499414 0.000000 14 H 3.650135 3.072287 1.774212 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 -0.790833 -0.625480 -0.397853 2 16 0 -2.510491 -0.136351 0.086234 3 1 0 -3.127184 -0.589001 -1.024260 4 6 0 0.245786 0.147490 0.405870 5 6 0 1.710186 -0.329102 0.047245 6 8 0 1.946880 -1.533280 0.239352 7 8 0 2.456114 0.590423 -0.398728 8 7 0 0.215069 1.626981 0.102561 9 1 0 1.198495 1.765820 -0.275520 10 1 0 -0.490829 1.894194 -0.589380 11 1 0 0.074651 2.211606 0.929183 12 1 0 0.079613 0.022620 1.477728 13 1 0 -0.627975 -1.685760 -0.203887 14 1 0 -0.659197 -0.441319 -1.468095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3377362 1.1769372 0.9773417 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 373.1099545103 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 -0.790833 -0.625480 -0.397853 2 S 2 2.0175 1.100 -2.510491 -0.136351 0.086234 3 H 3 1.4430 1.100 -3.127184 -0.589001 -1.024260 4 C 4 1.9255 1.100 0.245786 0.147490 0.405870 5 C 5 1.9255 1.100 1.710186 -0.329102 0.047245 6 O 6 1.7500 1.100 1.946880 -1.533280 0.239352 7 O 7 1.7500 1.100 2.456114 0.590423 -0.398728 8 N 8 1.8300 1.100 0.215069 1.626981 0.102561 9 H 9 1.4430 1.100 1.198495 1.765820 -0.275520 10 H 10 1.4430 1.100 -0.490829 1.894194 -0.589380 11 H 11 1.4430 1.100 0.074651 2.211606 0.929183 12 H 12 1.4430 1.100 0.079613 0.022620 1.477728 13 H 13 1.4430 1.100 -0.627975 -1.685760 -0.203887 14 H 14 1.4430 1.100 -0.659197 -0.441319 -1.468095 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.89D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003182 -0.000849 -0.004203 Ang= -0.61 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. Keep R1 ints in memory in canonical form, NReq=34053087. 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= 5195568. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 1040 254. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 7.38D-12 for 1201 865. Error on total polarization charges = 0.00775 SCF Done: E(RB3LYP) = -721.930121963 A.U. after 10 cycles NFock= 10 Conv=0.86D-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 -0.000330841 -0.000396654 -0.000086165 2 16 0.000235013 -0.000128871 0.000005979 3 1 -0.000036956 0.000076435 -0.000042198 4 6 0.000334597 -0.000240521 0.000087308 5 6 0.000142991 0.000809434 -0.000396135 6 8 -0.000454431 -0.001029340 0.000871498 7 8 0.000041923 0.000029981 0.000755018 8 7 -0.000468918 0.000041640 -0.000890220 9 1 0.000194730 0.000091893 -0.000239410 10 1 0.000274057 0.000177840 0.000029650 11 1 -0.000054830 0.000267784 -0.000037657 12 1 0.000019756 0.000086475 -0.000150726 13 1 -0.000061272 0.000048787 0.000124987 14 1 0.000164179 0.000165117 -0.000031929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029340 RMS 0.000357652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001413588 RMS 0.000400690 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 11 13 14 15 16 DE= -3.81D-05 DEPred=-2.63D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 1.4440D+00 1.0883D+00 Trust test= 1.45D+00 RLast= 3.63D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00011 0.00209 0.00380 0.01048 0.04105 Eigenvalues --- 0.04311 0.04687 0.05026 0.05813 0.06060 Eigenvalues --- 0.06514 0.07698 0.11290 0.12436 0.13814 Eigenvalues --- 0.15675 0.16214 0.16401 0.17307 0.18580 Eigenvalues --- 0.21746 0.22226 0.24303 0.26010 0.26839 Eigenvalues --- 0.28416 0.28651 0.31818 0.32055 0.32160 Eigenvalues --- 0.32462 0.36175 0.40723 0.52656 0.57228 Eigenvalues --- 0.98740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.60844174D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28058 -3.86635 3.09285 0.48466 0.00825 Iteration 1 RMS(Cart)= 0.04441734 RMS(Int)= 0.00182133 Iteration 2 RMS(Cart)= 0.00170092 RMS(Int)= 0.00004607 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00004606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50024 -0.00001 -0.00123 0.00045 -0.00078 3.49945 R2 2.87713 -0.00008 -0.00259 0.00073 -0.00186 2.87526 R3 2.06001 -0.00004 0.00026 -0.00032 -0.00005 2.05995 R4 2.06721 -0.00007 0.00026 -0.00043 -0.00016 2.06704 R5 2.54826 -0.00009 0.00026 -0.00005 0.00021 2.54846 R6 2.98805 -0.00119 -0.00038 -0.00047 -0.00084 2.98721 R7 2.85457 -0.00081 -0.00158 -0.00051 -0.00209 2.85248 R8 2.06325 0.00001 0.00101 -0.00056 0.00045 2.06370 R9 2.34735 -0.00141 -0.00266 -0.00003 -0.00269 2.34466 R10 2.39095 -0.00028 0.00127 0.00017 0.00144 2.39240 R11 2.00823 0.00012 0.00594 -0.00057 0.00537 2.01360 R12 1.93499 0.00008 -0.00045 0.00062 0.00017 1.93516 R13 1.93160 0.00007 -0.00036 0.00067 0.00031 1.93191 A1 1.93916 0.00040 0.00111 0.00046 0.00158 1.94074 A2 1.92735 -0.00015 -0.00389 -0.00009 -0.00398 1.92337 A3 1.89965 -0.00021 0.00312 -0.00026 0.00286 1.90251 A4 1.87356 -0.00024 -0.00327 -0.00055 -0.00382 1.86974 A5 1.92737 0.00020 0.00303 0.00102 0.00406 1.93143 A6 1.89636 -0.00001 -0.00029 -0.00058 -0.00088 1.89549 A7 1.69181 -0.00003 -0.00238 0.00160 -0.00078 1.69103 A8 1.93672 0.00037 0.00743 -0.00222 0.00519 1.94191 A9 1.95779 0.00070 0.00961 -0.00041 0.00919 1.96698 A10 1.93537 -0.00028 -0.00046 -0.00116 -0.00167 1.93370 A11 1.84263 -0.00115 -0.00741 0.00244 -0.00481 1.83782 A12 1.90619 0.00019 -0.00718 0.00173 -0.00539 1.90080 A13 1.88183 0.00013 -0.00319 -0.00010 -0.00321 1.87862 A14 2.01927 0.00029 0.00449 -0.00043 0.00409 2.02336 A15 1.98985 -0.00099 -0.00461 0.00110 -0.00348 1.98637 A16 2.27406 0.00069 0.00006 -0.00069 -0.00060 2.27346 A17 1.75237 -0.00029 -0.00702 0.00043 -0.00649 1.74588 A18 1.98810 -0.00036 -0.00436 0.00066 -0.00363 1.98447 A19 1.98296 -0.00016 0.00520 -0.00233 0.00287 1.98584 A20 1.94276 0.00024 -0.01307 0.00651 -0.00637 1.93639 A21 1.91784 0.00026 0.01376 -0.00430 0.00947 1.92731 A22 1.87814 0.00031 0.00454 -0.00080 0.00375 1.88188 D1 2.80151 0.00025 0.10028 0.00468 0.10496 2.90647 D2 -1.40473 0.00011 0.09442 0.00422 0.09864 -1.30610 D3 0.67557 -0.00011 0.09364 0.00329 0.09694 0.77251 D4 3.08709 0.00034 -0.01579 0.00578 -0.00996 3.07713 D5 -1.13978 -0.00041 -0.01361 0.00712 -0.00653 -1.14632 D6 0.96534 0.00004 -0.01141 0.00590 -0.00551 0.95983 D7 0.97816 0.00044 -0.00962 0.00598 -0.00360 0.97455 D8 3.03447 -0.00031 -0.00745 0.00731 -0.00018 3.03429 D9 -1.14360 0.00014 -0.00524 0.00609 0.00085 -1.14275 D10 -1.08639 0.00048 -0.00901 0.00644 -0.00253 -1.08892 D11 0.96992 -0.00027 -0.00684 0.00778 0.00089 0.97081 D12 3.07504 0.00018 -0.00463 0.00655 0.00192 3.07696 D13 -1.02620 0.00019 0.06541 -0.02031 0.04510 -0.98110 D14 2.11101 0.00008 0.07260 -0.02298 0.04963 2.16064 D15 3.13185 -0.00015 0.05417 -0.02008 0.03403 -3.11730 D16 -0.01412 -0.00026 0.06136 -0.02275 0.03856 0.02444 D17 1.11256 0.00020 0.06477 -0.02206 0.04275 1.15532 D18 -2.03341 0.00010 0.07196 -0.02472 0.04728 -1.98612 D19 -2.07551 0.00011 -0.08405 0.03033 -0.05368 -2.12919 D20 0.00234 0.00005 -0.10527 0.03861 -0.06673 -0.06439 D21 2.16150 0.00005 -0.09835 0.03614 -0.06222 2.09928 D22 0.03596 0.00022 -0.07423 0.02896 -0.04519 -0.00923 D23 2.11381 0.00016 -0.09545 0.03723 -0.05824 2.05557 D24 -2.01022 0.00016 -0.08852 0.03476 -0.05373 -2.06394 D25 2.07185 -0.00007 -0.08741 0.03212 -0.05525 2.01660 D26 -2.13348 -0.00013 -0.10862 0.04039 -0.06830 -2.20179 D27 0.02568 -0.00013 -0.10170 0.03792 -0.06379 -0.03812 Item Value Threshold Converged? Maximum Force 0.001414 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.215481 0.001800 NO RMS Displacement 0.044472 0.001200 NO Predicted change in Energy=-3.655047D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053435 -0.072982 -0.016320 2 16 0 0.160101 0.154744 1.818357 3 1 0 1.466841 -0.154034 1.943978 4 6 0 -1.394446 -0.119749 -0.481606 5 6 0 -1.487560 -0.219585 -2.056461 6 8 0 -0.911366 0.676861 -2.691933 7 8 0 -2.149077 -1.217856 -2.467081 8 7 0 -2.134706 -1.328036 0.038545 9 1 0 -2.438784 -1.769949 -0.882134 10 1 0 -1.546636 -1.970937 0.576610 11 1 0 -2.950315 -1.097286 0.610104 12 1 0 -1.936882 0.768409 -0.150636 13 1 0 0.528120 0.764473 -0.527807 14 1 0 0.577401 -0.992673 -0.292180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.851830 0.000000 3 H 2.418069 1.348589 0.000000 4 C 1.521524 2.789586 3.751212 0.000000 5 C 2.560924 4.227188 4.973560 1.580762 0.000000 6 O 2.941430 4.665122 5.276166 2.398645 1.240741 7 O 3.488270 5.057797 5.802071 2.391113 1.266001 8 N 2.523119 3.260752 4.240295 1.509470 2.456931 9 H 3.136955 4.213229 5.084486 1.993546 2.165064 10 H 2.552259 2.995565 3.775166 2.137727 3.162876 11 H 3.234829 3.564006 4.709587 2.137320 3.165530 12 H 2.165027 2.941233 4.101663 1.092064 2.193215 13 H 1.090081 2.451875 2.799031 2.116658 2.714428 14 H 1.093833 2.438251 2.548494 2.164730 2.823901 6 7 8 9 10 6 O 0.000000 7 O 2.274300 0.000000 8 N 3.601622 2.508088 0.000000 9 H 3.405181 1.703172 1.065552 0.000000 10 H 4.254148 3.192823 1.024042 1.721702 0.000000 11 H 4.267125 3.182073 1.022323 1.714909 1.653693 12 H 2.741944 3.058790 2.114239 2.688914 2.860978 13 H 2.600622 3.854581 3.433656 3.918082 3.606497 14 H 3.280638 3.494937 2.752702 3.170107 2.494660 11 12 13 14 11 H 0.000000 12 H 2.255347 0.000000 13 H 4.106154 2.493694 0.000000 14 H 3.642779 3.072957 1.773559 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 -0.799609 -0.622181 -0.393805 2 16 0 -2.514797 -0.118789 0.089933 3 1 0 -3.152925 -0.704972 -0.943448 4 6 0 0.244619 0.154989 0.393995 5 6 0 1.706468 -0.339064 0.050893 6 8 0 1.923814 -1.548932 0.219471 7 8 0 2.474358 0.581071 -0.357096 8 7 0 0.237256 1.630051 0.073626 9 1 0 1.243685 1.753911 -0.253725 10 1 0 -0.422590 1.887358 -0.666008 11 1 0 0.049102 2.226584 0.882260 12 1 0 0.078174 0.048839 1.468068 13 1 0 -0.642818 -1.679289 -0.178824 14 1 0 -0.670915 -0.461741 -1.468127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3471920 1.1767415 0.9737829 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 373.0827088841 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 -0.799609 -0.622181 -0.393805 2 S 2 2.0175 1.100 -2.514797 -0.118789 0.089933 3 H 3 1.4430 1.100 -3.152925 -0.704972 -0.943448 4 C 4 1.9255 1.100 0.244619 0.154989 0.393995 5 C 5 1.9255 1.100 1.706468 -0.339064 0.050893 6 O 6 1.7500 1.100 1.923814 -1.548932 0.219471 7 O 7 1.7500 1.100 2.474358 0.581071 -0.357096 8 N 8 1.8300 1.100 0.237256 1.630051 0.073626 9 H 9 1.4430 1.100 1.243685 1.753911 -0.253725 10 H 10 1.4430 1.100 -0.422590 1.887358 -0.666008 11 H 11 1.4430 1.100 0.049102 2.226584 0.882260 12 H 12 1.4430 1.100 0.078174 0.048839 1.468068 13 H 13 1.4430 1.100 -0.642818 -1.679289 -0.178824 14 H 14 1.4430 1.100 -0.670915 -0.461741 -1.468127 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.88D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003418 0.000480 0.003188 Ang= 0.54 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. Keep R1 ints in memory in canonical form, NReq=34070021. 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= 5243052. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 6.53D-15 for 979 137. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 788. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-11 for 534 487. Error on total polarization charges = 0.00775 SCF Done: E(RB3LYP) = -721.930095893 A.U. after 10 cycles NFock= 10 Conv=0.88D-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 0.000001342 0.000051924 -0.000086002 2 16 -0.000135300 0.000045199 0.000049560 3 1 -0.000028043 -0.000150644 -0.000129212 4 6 0.000152988 0.000239152 0.000147330 5 6 -0.000072872 -0.000188285 -0.000096933 6 8 -0.000008691 -0.000003202 0.000156314 7 8 0.000036125 0.000074095 0.000130851 8 7 0.000116133 -0.000194069 0.000155196 9 1 0.000005071 0.000001830 -0.000012416 10 1 -0.000227933 0.000149534 -0.000026939 11 1 0.000170655 -0.000032415 -0.000149288 12 1 0.000047852 0.000159408 -0.000067282 13 1 -0.000005251 0.000000546 -0.000041934 14 1 -0.000052076 -0.000153071 -0.000029245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239152 RMS 0.000113169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348491 RMS 0.000108266 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 11 12 13 14 15 16 17 DE= 2.61D-05 DEPred=-3.66D-06 R=-7.13D+00 Trust test=-7.13D+00 RLast= 2.71D-01 DXMaxT set to 5.44D-01 ITU= -1 1 1 1 1 0 -1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- -0.15662 0.00002 0.00197 0.00343 0.01150 Eigenvalues --- 0.04446 0.04590 0.04950 0.05491 0.05897 Eigenvalues --- 0.06635 0.07898 0.09706 0.11297 0.13096 Eigenvalues --- 0.13766 0.15800 0.16363 0.17001 0.18016 Eigenvalues --- 0.21134 0.21873 0.23320 0.25724 0.26104 Eigenvalues --- 0.27554 0.28798 0.31404 0.31912 0.32265 Eigenvalues --- 0.32577 0.33283 0.39997 0.41345 0.57184 Eigenvalues --- 0.97421 Eigenvalue 2 is 2.43D-05 Eigenvector: D26 D20 D23 D27 D21 1 -0.32182 -0.31476 -0.29843 -0.29619 -0.28913 D24 D25 D19 D22 D18 1 -0.27280 -0.25498 -0.24791 -0.23158 0.21992 Use linear search instead of GDIIS. RFO step: Lambda=-1.56630278D-01 EMin=-1.56619061D-01 I= 1 Eig= -1.57D-01 Dot1= -7.95D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.95D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.57D-04. Quartic linear search produced a step of -0.80175. Iteration 1 RMS(Cart)= 0.15959642 RMS(Int)= 0.01373126 Iteration 2 RMS(Cart)= 0.01901826 RMS(Int)= 0.00204782 Iteration 3 RMS(Cart)= 0.00019345 RMS(Int)= 0.00204323 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00204323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49945 -0.00009 0.00063 -0.01712 -0.01649 3.48296 R2 2.87526 -0.00032 0.00149 0.01047 0.01196 2.88722 R3 2.05995 0.00003 0.00004 0.04247 0.04251 2.10247 R4 2.06704 0.00009 0.00013 0.04676 0.04690 2.11394 R5 2.54846 -0.00002 -0.00016 0.01072 0.01055 2.55902 R6 2.98721 -0.00018 0.00068 -0.04997 -0.04929 2.93792 R7 2.85248 0.00005 0.00167 -0.06130 -0.05963 2.79285 R8 2.06370 0.00008 -0.00036 0.01965 0.01929 2.08299 R9 2.34466 -0.00009 0.00216 0.06146 0.06362 2.40828 R10 2.39240 -0.00012 -0.00116 -0.04452 -0.04568 2.34672 R11 2.01360 0.00002 -0.00431 -0.16011 -0.16442 1.84918 R12 1.93516 -0.00022 -0.00014 0.00225 0.00211 1.93727 R13 1.93191 -0.00025 -0.00025 0.01957 0.01932 1.95123 A1 1.94074 -0.00018 -0.00127 -0.01879 -0.02013 1.92061 A2 1.92337 0.00010 0.00319 -0.00912 -0.00588 1.91749 A3 1.90251 0.00008 -0.00229 0.00206 -0.00035 1.90216 A4 1.86974 0.00008 0.00306 0.00937 0.01237 1.88211 A5 1.93143 -0.00010 -0.00326 -0.00010 -0.00348 1.92795 A6 1.89549 0.00003 0.00070 0.01737 0.01802 1.91351 A7 1.69103 -0.00035 0.00063 -0.07731 -0.07668 1.61435 A8 1.94191 0.00008 -0.00416 0.07339 0.05940 2.00132 A9 1.96698 -0.00014 -0.00737 0.01751 0.00854 1.97553 A10 1.93370 0.00004 0.00134 0.00135 -0.00345 1.93025 A11 1.83782 -0.00007 0.00386 -0.25706 -0.25004 1.58778 A12 1.90080 -0.00004 0.00432 0.07382 0.08013 1.98092 A13 1.87862 0.00013 0.00257 0.08352 0.08869 1.96730 A14 2.02336 -0.00014 -0.00328 -0.05727 -0.06117 1.96219 A15 1.98637 -0.00004 0.00279 -0.13936 -0.13719 1.84918 A16 2.27346 0.00018 0.00048 0.19664 0.19650 2.46996 A17 1.74588 -0.00002 0.00521 -0.04109 -0.03572 1.71015 A18 1.98447 0.00009 0.00291 0.03999 0.04289 2.02736 A19 1.98584 0.00000 -0.00230 -0.01933 -0.02200 1.96384 A20 1.93639 -0.00001 0.00511 -0.05991 -0.05412 1.88227 A21 1.92731 0.00000 -0.00759 0.04183 0.03383 1.96114 A22 1.88188 -0.00006 -0.00300 0.03194 0.02857 1.91046 D1 2.90647 -0.00016 -0.08415 -0.00372 -0.08790 2.81857 D2 -1.30610 -0.00012 -0.07908 -0.00977 -0.08879 -1.39488 D3 0.77251 0.00003 -0.07772 0.00726 -0.07050 0.70201 D4 3.07713 0.00012 0.00799 0.14760 0.15675 -3.04930 D5 -1.14632 -0.00001 0.00524 -0.11750 -0.11339 -1.25971 D6 0.95983 0.00008 0.00441 0.00285 0.00707 0.96690 D7 0.97455 0.00005 0.00289 0.16383 0.16798 1.14254 D8 3.03429 -0.00008 0.00014 -0.10126 -0.10216 2.93214 D9 -1.14275 0.00002 -0.00068 0.01908 0.01831 -1.12444 D10 -1.08892 0.00003 0.00203 0.13742 0.14068 -0.94824 D11 0.97081 -0.00011 -0.00072 -0.12767 -0.12945 0.84136 D12 3.07696 -0.00001 -0.00154 -0.00733 -0.00899 3.06797 D13 -0.98110 -0.00011 -0.03616 -0.01224 -0.04959 -1.03068 D14 2.16064 -0.00009 -0.03979 -0.05968 -0.10063 2.06002 D15 -3.11730 0.00007 -0.02728 0.08767 0.05892 -3.05838 D16 0.02444 0.00008 -0.03092 0.04023 0.00787 0.03232 D17 1.15532 -0.00003 -0.03428 0.08745 0.05578 1.21110 D18 -1.98612 -0.00002 -0.03791 0.04001 0.00474 -1.98139 D19 -2.12919 0.00005 0.04304 0.09951 0.14073 -1.98846 D20 -0.06439 0.00006 0.05350 0.02212 0.07322 0.00883 D21 2.09928 0.00006 0.04989 0.08298 0.13071 2.22999 D22 -0.00923 0.00002 0.03623 0.03062 0.07110 0.06187 D23 2.05557 0.00003 0.04669 -0.04677 0.00358 2.05916 D24 -2.06394 0.00002 0.04308 0.01409 0.06107 -2.00287 D25 2.01660 0.00000 0.04430 0.02824 0.07104 2.08764 D26 -2.20179 0.00002 0.05476 -0.04915 0.00352 -2.19827 D27 -0.03812 0.00001 0.05115 0.01171 0.06101 0.02289 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.812980 0.001800 NO RMS Displacement 0.170499 0.001200 NO Predicted change in Energy=-2.887849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070610 -0.019538 0.011027 2 16 0 0.148543 0.168645 1.842841 3 1 0 1.422883 -0.286494 1.894701 4 6 0 -1.385208 -0.034849 -0.452325 5 6 0 -1.580649 -0.318580 -1.968347 6 8 0 -0.990884 0.539252 -2.703480 7 8 0 -2.232359 -1.373436 -2.036871 8 7 0 -2.094482 -1.283092 -0.101540 9 1 0 -2.237252 -1.618141 -1.009785 10 1 0 -1.549038 -1.984409 0.409927 11 1 0 -2.981788 -1.107215 0.396357 12 1 0 -1.912980 0.867391 -0.102436 13 1 0 0.575278 0.842243 -0.479352 14 1 0 0.583452 -0.970374 -0.279284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.843104 0.000000 3 H 2.334125 1.354173 0.000000 4 C 1.527853 2.767958 3.668410 0.000000 5 C 2.594996 4.213389 4.893402 1.554678 0.000000 6 O 2.967753 4.701561 5.258459 2.356434 1.274408 7 O 3.366094 4.806129 5.477180 2.240595 1.241831 8 N 2.509355 3.304439 4.165338 1.477914 2.163164 9 H 2.987275 4.125784 4.858591 1.882432 1.743224 10 H 2.577421 3.093649 3.730923 2.138014 2.903822 11 H 3.263228 3.676833 4.724378 2.102213 2.859539 12 H 2.175809 2.919285 4.055612 1.102272 2.235754 13 H 1.112577 2.455284 2.761994 2.147913 2.865770 14 H 1.118649 2.447432 2.428693 2.186498 2.821543 6 7 8 9 10 6 O 0.000000 7 O 2.375711 0.000000 8 N 3.362879 1.942338 0.000000 9 H 3.012703 1.055846 0.978545 0.000000 10 H 4.046443 2.612860 1.025160 1.619683 0.000000 11 H 4.035287 2.559905 1.032544 1.671112 1.680008 12 H 2.779094 2.977473 2.158129 2.665765 2.920229 13 H 2.737044 3.901016 3.433280 3.774278 3.646026 14 H 3.261016 3.343705 2.701983 2.984895 2.459836 11 12 13 14 11 H 0.000000 12 H 2.300046 0.000000 13 H 4.149696 2.516769 0.000000 14 H 3.631274 3.104968 1.823643 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 -0.842342 -0.654702 -0.377825 2 16 0 -2.505887 -0.021650 0.100602 3 1 0 -3.072134 -0.473276 -1.043592 4 6 0 0.239294 0.037477 0.449997 5 6 0 1.696394 -0.322186 0.044381 6 8 0 1.932912 -1.570955 0.137935 7 8 0 2.220133 0.741392 -0.325273 8 7 0 0.453469 1.448126 0.064730 9 1 0 1.363639 1.357378 -0.282984 10 1 0 -0.138172 1.804573 -0.692806 11 1 0 0.403366 2.090428 0.871628 12 1 0 0.040252 -0.084069 1.527314 13 1 0 -0.780564 -1.746776 -0.174390 14 1 0 -0.680916 -0.465775 -1.468524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5761587 1.2262093 1.0194938 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 382.8282450183 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 -0.842342 -0.654702 -0.377825 2 S 2 2.0175 1.100 -2.505887 -0.021650 0.100602 3 H 3 1.4430 1.100 -3.072134 -0.473276 -1.043592 4 C 4 1.9255 1.100 0.239294 0.037477 0.449997 5 C 5 1.9255 1.100 1.696394 -0.322186 0.044381 6 O 6 1.7500 1.100 1.932912 -1.570955 0.137935 7 O 7 1.7500 1.100 2.220133 0.741392 -0.325273 8 N 8 1.8300 1.100 0.453469 1.448126 0.064730 9 H 9 1.4430 1.100 1.363639 1.357378 -0.282984 10 H 10 1.4430 1.100 -0.138172 1.804573 -0.692806 11 H 11 1.4430 1.100 0.403366 2.090428 0.871628 12 H 12 1.4430 1.100 0.040252 -0.084069 1.527314 13 H 13 1.4430 1.100 -0.780564 -1.746776 -0.174390 14 H 14 1.4430 1.100 -0.680916 -0.465775 -1.468524 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.50D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.012141 -0.004018 0.013397 Ang= -2.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.014942 -0.004099 0.010188 Ang= -2.12 deg. Keep R1 ints in memory in canonical form, NReq=33966155. 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 6.22D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 4.79D-15 for 502 95. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-09 for 1245 1240. Iteration 2 A*A^-1 deviation from unit magnitude is 7.33D-15 for 186. Iteration 2 A*A^-1 deviation from orthogonality is 5.22D-15 for 604 93. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 99. Iteration 2 A^-1*A deviation from orthogonality is 8.00D-16 for 938 408. Error on total polarization charges = 0.00790 SCF Done: E(RB3LYP) = -721.820570236 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0046 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 0.002546077 0.000920942 -0.014816298 2 16 0.008468934 -0.003534952 -0.001033967 3 1 -0.002259689 0.002490511 0.005874095 4 6 -0.001937248 -0.016798452 0.006790763 5 6 0.066948616 0.097634530 -0.003842816 6 8 -0.035196395 -0.046438926 -0.002964155 7 8 -0.016797882 -0.006319725 -0.243935170 8 7 0.013737457 0.034708441 0.264955212 9 1 -0.033567727 -0.059387220 -0.028060455 10 1 -0.000638819 0.008661413 0.011758292 11 1 0.009791890 -0.006176464 0.000697630 12 1 -0.000130922 -0.007876968 -0.003392517 13 1 -0.004792924 -0.011978572 0.004784399 14 1 -0.006171368 0.014095440 0.003184986 ------------------------------------------------------------------- Cartesian Forces: Max 0.264955212 RMS 0.060914408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.351947728 RMS 0.090359538 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 13 14 15 17 18 16 ITU= 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98716. Iteration 1 RMS(Cart)= 0.15301462 RMS(Int)= 0.01280098 Iteration 2 RMS(Cart)= 0.02297636 RMS(Int)= 0.00022736 Iteration 3 RMS(Cart)= 0.00037066 RMS(Int)= 0.00002296 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48296 0.00497 0.01705 0.00000 0.01705 3.50001 R2 2.88722 -0.00270 -0.00997 0.00000 -0.00997 2.87726 R3 2.10247 -0.01356 -0.04191 0.00000 -0.04191 2.06055 R4 2.11394 -0.01564 -0.04613 0.00000 -0.04613 2.06781 R5 2.55902 -0.00274 -0.01062 0.00000 -0.01062 2.54840 R6 2.93792 0.23444 0.04949 0.00000 0.04949 2.98741 R7 2.79285 0.08306 0.06093 0.00000 0.06093 2.85378 R8 2.08299 -0.00746 -0.01949 0.00000 -0.01949 2.06351 R9 2.40828 -0.04584 -0.06015 0.00000 -0.06015 2.34813 R10 2.34672 0.02764 0.04366 0.00000 0.04366 2.39039 R11 1.84918 0.05128 0.15700 0.00000 0.15700 2.00618 R12 1.93727 -0.00040 -0.00225 0.00000 -0.00225 1.93502 R13 1.95123 -0.00913 -0.01937 0.00000 -0.01937 1.93185 A1 1.92061 0.00426 0.01831 0.00000 0.01831 1.93892 A2 1.91749 -0.00089 0.00973 0.00000 0.00973 1.92722 A3 1.90216 -0.00132 -0.00247 0.00000 -0.00247 1.89968 A4 1.88211 -0.00081 -0.00844 0.00000 -0.00844 1.87367 A5 1.92795 -0.00018 -0.00057 0.00000 -0.00057 1.92738 A6 1.91351 -0.00105 -0.01693 0.00000 -0.01692 1.89659 A7 1.61435 0.01567 0.07647 0.00000 0.07647 1.69082 A8 2.00132 -0.13020 -0.06377 0.00000 -0.06367 1.93765 A9 1.97553 -0.14028 -0.01751 0.00000 -0.01748 1.95804 A10 1.93025 0.09109 0.00505 0.00000 0.00514 1.93538 A11 1.58778 0.31040 0.25159 0.00000 0.25155 1.83932 A12 1.98092 -0.06329 -0.07377 0.00000 -0.07379 1.90713 A13 1.96730 -0.05479 -0.08438 0.00000 -0.08441 1.88289 A14 1.96219 -0.13131 0.05635 0.00000 0.05635 2.01854 A15 1.84918 0.35195 0.13886 0.00000 0.13887 1.98805 A16 2.46996 -0.21868 -0.19339 0.00000 -0.19338 2.27658 A17 1.71015 0.07467 0.04167 0.00000 0.04167 1.75183 A18 2.02736 -0.01793 -0.03876 0.00000 -0.03876 1.98860 A19 1.96384 -0.00215 0.01888 0.00000 0.01889 1.98272 A20 1.88227 -0.02154 0.05971 0.00000 0.05971 1.94198 A21 1.96114 -0.02582 -0.04275 0.00000 -0.04274 1.91840 A22 1.91046 -0.00366 -0.03191 0.00000 -0.03190 1.87856 D1 2.81857 0.00096 -0.01684 0.00000 -0.01684 2.80173 D2 -1.39488 0.00201 -0.00972 0.00000 -0.00972 -1.40461 D3 0.70201 -0.00063 -0.02610 0.00000 -0.02610 0.67591 D4 -3.04930 -0.11692 -0.14490 0.00000 -0.14492 3.08896 D5 -1.25971 0.11390 0.11839 0.00000 0.11840 -1.14131 D6 0.96690 0.00261 -0.00155 0.00000 -0.00154 0.96536 D7 1.14254 -0.11781 -0.16227 0.00000 -0.16229 0.98025 D8 2.93214 0.11300 0.10102 0.00000 0.10103 3.03317 D9 -1.12444 0.00172 -0.01891 0.00000 -0.01891 -1.14335 D10 -0.94824 -0.11592 -0.13638 0.00000 -0.13640 -1.08464 D11 0.84136 0.11489 0.12691 0.00000 0.12693 0.96828 D12 3.06797 0.00360 0.00698 0.00000 0.00698 3.07495 D13 -1.03068 -0.00079 0.00443 0.00000 0.00445 -1.02623 D14 2.06002 0.01795 0.05034 0.00000 0.05036 2.11038 D15 -3.05838 0.02777 -0.09176 0.00000 -0.09175 3.13305 D16 0.03232 0.04651 -0.04584 0.00000 -0.04583 -0.01352 D17 1.21110 -0.04885 -0.09727 0.00000 -0.09730 1.11380 D18 -1.98139 -0.03011 -0.05135 0.00000 -0.05138 -2.03277 D19 -1.98846 -0.00367 -0.08594 0.00000 -0.08592 -2.07438 D20 0.00883 0.00927 -0.00641 0.00000 -0.00638 0.00245 D21 2.22999 -0.01400 -0.06761 0.00000 -0.06759 2.16240 D22 0.06187 -0.03010 -0.02558 0.00000 -0.02562 0.03625 D23 2.05916 -0.01715 0.05395 0.00000 0.05391 2.11307 D24 -2.00287 -0.04043 -0.00725 0.00000 -0.00729 -2.01016 D25 2.08764 0.03484 -0.01558 0.00000 -0.01556 2.07207 D26 -2.19827 0.04779 0.06395 0.00000 0.06397 -2.13429 D27 0.02289 0.02451 0.00275 0.00000 0.00277 0.02566 Item Value Threshold Converged? Maximum Force 0.351948 0.000450 NO RMS Force 0.090360 0.000300 NO Maximum Displacement 0.804778 0.001800 NO RMS Displacement 0.168252 0.001200 NO Predicted change in Energy=-4.978552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052364 -0.054688 -0.027329 2 16 0 0.164564 0.169718 1.807727 3 1 0 1.432805 -0.267182 1.946579 4 6 0 -1.398781 -0.105929 -0.485362 5 6 0 -1.492898 -0.220194 -2.059283 6 8 0 -0.957818 0.701263 -2.698507 7 8 0 -2.103954 -1.251649 -2.462741 8 7 0 -2.122796 -1.318959 0.048425 9 1 0 -2.384158 -1.800952 -0.860654 10 1 0 -1.542305 -1.924081 0.636105 11 1 0 -2.967523 -1.091559 0.577390 12 1 0 -1.942819 0.781455 -0.155287 13 1 0 0.526706 0.781087 -0.542546 14 1 0 0.572739 -0.976927 -0.303082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.852128 0.000000 3 H 2.418074 1.348554 0.000000 4 C 1.522578 2.788958 3.736070 0.000000 5 C 2.558137 4.225278 4.960733 1.580867 0.000000 6 O 2.954170 4.674230 5.313171 2.396668 1.242578 7 O 3.466072 5.040173 5.737589 2.391645 1.264938 8 N 2.517030 3.247047 4.165515 1.510155 2.458961 9 H 3.111352 4.183273 4.980181 1.996225 2.174823 10 H 2.545142 2.944503 3.648827 2.141019 3.189167 11 H 3.249694 3.593678 4.681577 2.135851 3.144176 12 H 2.167086 2.944266 4.112458 1.091960 2.197938 13 H 1.090398 2.455341 2.848794 2.120747 2.716956 14 H 1.094237 2.436578 2.510861 2.163043 2.814914 6 7 8 9 10 6 O 0.000000 7 O 2.276638 0.000000 8 N 3.603347 2.512139 0.000000 9 H 3.416611 1.716663 1.061627 0.000000 10 H 4.284121 3.220319 1.023967 1.721674 0.000000 11 H 4.240829 3.164456 1.022291 1.706319 1.651601 12 H 2.728485 3.079581 2.117930 2.713144 2.847216 13 H 2.618845 3.839209 3.432098 3.904003 3.603881 14 H 3.301058 3.450258 2.739790 3.119798 2.500517 11 12 13 14 11 H 0.000000 12 H 2.257215 0.000000 13 H 4.119550 2.499704 0.000000 14 H 3.649908 3.072748 1.774845 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 -0.791627 -0.625845 -0.397630 2 16 0 -2.510592 -0.134692 0.086421 3 1 0 -3.126679 -0.587053 -1.024617 4 6 0 0.245692 0.145880 0.406516 5 6 0 1.710021 -0.329262 0.047180 6 8 0 1.946666 -1.534088 0.237951 7 8 0 2.453283 0.592435 -0.397909 8 7 0 0.218363 1.624815 0.102259 9 1 0 1.201185 1.760427 -0.275528 10 1 0 -0.486192 1.893532 -0.590490 11 1 0 0.079108 2.210204 0.928701 12 1 0 0.079146 0.020958 1.478446 13 1 0 -0.630162 -1.686636 -0.203673 14 1 0 -0.659586 -0.441484 -1.468112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405369 1.1774891 0.9778137 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 373.2024204586 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 -0.791627 -0.625845 -0.397630 2 S 2 2.0175 1.100 -2.510592 -0.134692 0.086421 3 H 3 1.4430 1.100 -3.126679 -0.587053 -1.024617 4 C 4 1.9255 1.100 0.245692 0.145880 0.406516 5 C 5 1.9255 1.100 1.710021 -0.329262 0.047180 6 O 6 1.7500 1.100 1.946666 -1.534088 0.237951 7 O 7 1.7500 1.100 2.453283 0.592435 -0.397909 8 N 8 1.8300 1.100 0.218363 1.624815 0.102259 9 H 9 1.4430 1.100 1.201185 1.760427 -0.275528 10 H 10 1.4430 1.100 -0.486192 1.893532 -0.590490 11 H 11 1.4430 1.100 0.079108 2.210204 0.928701 12 H 12 1.4430 1.100 0.079146 0.020958 1.478446 13 H 13 1.4430 1.100 -0.630162 -1.686636 -0.203673 14 H 14 1.4430 1.100 -0.659586 -0.441484 -1.468112 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.89D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000199 -0.000058 0.000210 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.011942 0.003960 -0.013186 Ang= 2.09 deg. Keep R1 ints in memory in canonical form, NReq=34055951. 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= 5203467. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 649. Iteration 1 A*A^-1 deviation from orthogonality is 6.17D-15 for 1020 278. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 5.62D-07 for 987 966. Iteration 2 A*A^-1 deviation from unit magnitude is 7.33D-15 for 236. Iteration 2 A*A^-1 deviation from orthogonality is 5.77D-15 for 1040 468. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 339. Iteration 2 A^-1*A deviation from orthogonality is 5.69D-16 for 829 3. Error on total polarization charges = 0.00775 SCF Done: E(RB3LYP) = -721.930124995 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 -0.000289879 -0.000384130 -0.000277616 2 16 0.000347291 -0.000176573 -0.000005912 3 1 -0.000071677 0.000109154 0.000028529 4 6 0.000313726 -0.000413292 0.000117509 5 6 0.000862235 0.001846824 -0.000076072 6 8 -0.000903602 -0.001703831 0.000768741 7 8 -0.000010083 -0.000023867 -0.000379656 8 7 -0.000368998 0.000377232 0.000736795 9 1 -0.000165954 -0.000325843 -0.001016793 10 1 0.000253174 0.000296694 0.000128653 11 1 0.000064737 0.000181354 -0.000050517 12 1 0.000027509 -0.000023147 -0.000174150 13 1 -0.000130226 -0.000115162 0.000191181 14 1 0.000071745 0.000354589 0.000009309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846824 RMS 0.000530123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002054586 RMS 0.000348624 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 Update second derivatives using D2CorX and points 11 13 14 15 17 18 16 19 ITU= 0 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00206 0.00360 0.01005 0.03313 Eigenvalues --- 0.04553 0.04603 0.05007 0.05644 0.05915 Eigenvalues --- 0.06675 0.08064 0.11241 0.13502 0.13685 Eigenvalues --- 0.15803 0.16185 0.16975 0.17407 0.18617 Eigenvalues --- 0.22090 0.22912 0.24485 0.25982 0.27645 Eigenvalues --- 0.28700 0.31055 0.31845 0.32064 0.32225 Eigenvalues --- 0.32532 0.39885 0.41561 0.48291 0.59488 Eigenvalues --- 1.00263 RFO step: Lambda=-1.12442872D-04 EMin= 3.57314261D-05 Quartic linear search produced a step of -0.33454. Iteration 1 RMS(Cart)= 0.09570807 RMS(Int)= 0.00752739 Iteration 2 RMS(Cart)= 0.00768520 RMS(Int)= 0.00007406 Iteration 3 RMS(Cart)= 0.00005191 RMS(Int)= 0.00005062 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50001 0.00005 0.00007 0.00061 0.00068 3.50070 R2 2.87726 -0.00013 -0.00004 0.00392 0.00388 2.88113 R3 2.06055 -0.00023 -0.00018 0.00064 0.00045 2.06101 R4 2.06781 -0.00029 -0.00020 -0.00021 -0.00041 2.06739 R5 2.54840 -0.00012 -0.00005 -0.00117 -0.00121 2.54718 R6 2.98741 -0.00031 0.00022 -0.01144 -0.01123 2.97618 R7 2.85378 -0.00036 0.00027 -0.00668 -0.00641 2.84736 R8 2.06351 -0.00009 -0.00008 -0.00103 -0.00111 2.06239 R9 2.34813 -0.00205 -0.00026 -0.00204 -0.00231 2.34583 R10 2.39039 0.00015 0.00019 0.00079 0.00098 2.39137 R11 2.00618 0.00107 0.00068 -0.00292 -0.00223 2.00395 R12 1.93502 0.00006 -0.00001 0.00213 0.00212 1.93713 R13 1.93185 -0.00005 -0.00008 0.00136 0.00128 1.93313 A1 1.93892 0.00045 0.00008 0.00490 0.00497 1.94389 A2 1.92722 -0.00015 0.00004 -0.00112 -0.00108 1.92615 A3 1.89968 -0.00022 -0.00001 -0.00401 -0.00405 1.89564 A4 1.87367 -0.00025 -0.00004 -0.00219 -0.00222 1.87145 A5 1.92738 0.00019 0.00000 0.00693 0.00693 1.93431 A6 1.89659 -0.00002 -0.00007 -0.00463 -0.00470 1.89188 A7 1.69082 0.00016 0.00033 0.00364 0.00397 1.69479 A8 1.93765 -0.00016 -0.00031 -0.01032 -0.01063 1.92702 A9 1.95804 0.00031 -0.00008 0.00072 0.00066 1.95871 A10 1.93538 0.00000 -0.00001 -0.00818 -0.00818 1.92720 A11 1.83932 -0.00002 0.00111 0.00443 0.00551 1.84483 A12 1.90713 0.00000 -0.00031 0.00695 0.00654 1.91367 A13 1.88289 -0.00013 -0.00036 0.00772 0.00733 1.89022 A14 2.01854 0.00025 0.00024 0.00184 0.00204 2.02058 A15 1.98805 0.00029 0.00060 -0.00409 -0.00353 1.98452 A16 2.27658 -0.00054 -0.00084 0.00217 0.00129 2.27786 A17 1.75183 -0.00017 0.00018 0.00436 0.00437 1.75620 A18 1.98860 -0.00045 -0.00017 0.00121 0.00090 1.98950 A19 1.98272 -0.00010 0.00008 -0.01704 -0.01708 1.96565 A20 1.94198 0.00029 0.00026 0.04011 0.04018 1.98216 A21 1.91840 0.00018 -0.00019 -0.02134 -0.02166 1.89673 A22 1.87856 0.00026 -0.00014 -0.00572 -0.00597 1.87258 D1 2.80173 0.00026 -0.00007 -0.00966 -0.00974 2.79199 D2 -1.40461 0.00013 -0.00004 -0.00998 -0.01003 -1.41464 D3 0.67591 -0.00012 -0.00011 -0.01879 -0.01889 0.65702 D4 3.08896 -0.00007 -0.00062 0.05284 0.05222 3.14118 D5 -1.14131 0.00000 0.00051 0.05205 0.05256 -1.08875 D6 0.96536 0.00005 -0.00001 0.05669 0.05664 1.02201 D7 0.98025 0.00001 -0.00070 0.05269 0.05200 1.03225 D8 3.03317 0.00008 0.00043 0.05190 0.05234 3.08551 D9 -1.14335 0.00013 -0.00008 0.05654 0.05643 -1.08692 D10 -1.08464 0.00008 -0.00059 0.05570 0.05514 -1.02950 D11 0.96828 0.00014 0.00055 0.05492 0.05548 1.02377 D12 3.07495 0.00019 0.00003 0.05955 0.05957 3.13452 D13 -1.02623 0.00017 0.00001 -0.12617 -0.12615 -1.15238 D14 2.11038 0.00010 0.00021 -0.14152 -0.14130 1.96908 D15 3.13305 -0.00009 -0.00040 -0.12401 -0.12439 3.00866 D16 -0.01352 -0.00017 -0.00020 -0.13936 -0.13954 -0.15306 D17 1.11380 0.00007 -0.00041 -0.13856 -0.13901 0.97480 D18 -2.03277 -0.00001 -0.00021 -0.15391 -0.15416 -2.18693 D19 -2.07438 0.00010 -0.00038 0.16149 0.16110 -1.91327 D20 0.00245 0.00014 -0.00004 0.21222 0.21222 0.21466 D21 2.16240 0.00004 -0.00030 0.19132 0.19101 2.35341 D22 0.03625 0.00006 -0.00010 0.15216 0.15204 0.18828 D23 2.11307 0.00010 0.00025 0.20289 0.20315 2.31622 D24 -2.01016 0.00000 -0.00002 0.18198 0.18194 -1.82822 D25 2.07207 -0.00001 -0.00007 0.16599 0.16591 2.23799 D26 -2.13429 0.00003 0.00027 0.21673 0.21703 -1.91726 D27 0.02566 -0.00007 0.00000 0.19582 0.19582 0.22148 Item Value Threshold Converged? Maximum Force 0.002055 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.304345 0.001800 NO RMS Displacement 0.097021 0.001200 NO Predicted change in Energy=-8.491911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051807 -0.054814 -0.039871 2 16 0 0.192378 0.088261 1.801728 3 1 0 1.460679 -0.355784 1.907105 4 6 0 -1.405985 -0.097575 -0.484289 5 6 0 -1.498980 -0.218589 -2.051802 6 8 0 -1.083448 0.758983 -2.694186 7 8 0 -1.971325 -1.323119 -2.449653 8 7 0 -2.133136 -1.299202 0.061303 9 1 0 -2.262682 -1.868014 -0.824255 10 1 0 -1.621845 -1.797102 0.797157 11 1 0 -3.054959 -1.064056 0.437354 12 1 0 -1.931323 0.800131 -0.153778 13 1 0 0.511793 0.807640 -0.523683 14 1 0 0.583153 -0.955357 -0.361694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.852489 0.000000 3 H 2.422027 1.347912 0.000000 4 C 1.524629 2.795563 3.742085 0.000000 5 C 2.545512 4.219543 4.944830 1.574925 0.000000 6 O 2.999410 4.721318 5.374678 2.391937 1.241358 7 O 3.392449 4.974720 5.629895 2.384160 1.265456 8 N 2.516488 3.219028 4.148798 1.506760 2.456642 9 H 3.042994 4.092691 4.859072 1.995986 2.193334 10 H 2.556813 2.802706 3.579293 2.139415 3.259351 11 H 3.301258 3.706015 4.801333 2.121939 3.054796 12 H 2.162570 2.973360 4.133891 1.091372 2.197090 13 H 1.090637 2.455009 2.857038 2.121047 2.726079 14 H 1.094018 2.433565 2.505391 2.169676 2.781110 6 7 8 9 10 6 O 0.000000 7 O 2.276679 0.000000 8 N 3.595926 2.516278 0.000000 9 H 3.433416 1.738884 1.060445 0.000000 10 H 4.360380 3.299783 1.025087 1.744900 0.000000 11 H 4.125150 3.094541 1.022969 1.692840 1.649433 12 H 2.678480 3.127431 2.119949 2.770981 2.783105 13 H 2.694113 3.796757 3.431711 3.866158 3.616866 14 H 3.340215 3.319666 2.770448 3.024183 2.629352 11 12 13 14 11 H 0.000000 12 H 2.255479 0.000000 13 H 4.141082 2.470972 0.000000 14 H 3.726413 3.073688 1.771861 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 -0.774840 -0.641248 -0.388912 2 16 0 -2.503609 -0.148747 0.058877 3 1 0 -3.099267 -0.588470 -1.067491 4 6 0 0.252871 0.128215 0.433421 5 6 0 1.712860 -0.308041 0.035298 6 8 0 2.019390 -1.479604 0.308153 7 8 0 2.377540 0.603294 -0.538331 8 7 0 0.188041 1.612484 0.182283 9 1 0 1.093348 1.760449 -0.349758 10 1 0 -0.644922 1.911690 -0.334875 11 1 0 0.222518 2.159592 1.045966 12 1 0 0.095578 -0.046227 1.499218 13 1 0 -0.618919 -1.702174 -0.189876 14 1 0 -0.627659 -0.465364 -1.458621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3275722 1.1767400 0.9889276 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 373.6453685486 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 -0.774840 -0.641248 -0.388912 2 S 2 2.0175 1.100 -2.503609 -0.148747 0.058877 3 H 3 1.4430 1.100 -3.099267 -0.588470 -1.067491 4 C 4 1.9255 1.100 0.252871 0.128215 0.433421 5 C 5 1.9255 1.100 1.712860 -0.308041 0.035298 6 O 6 1.7500 1.100 2.019390 -1.479604 0.308153 7 O 7 1.7500 1.100 2.377540 0.603294 -0.538331 8 N 8 1.8300 1.100 0.188041 1.612484 0.182283 9 H 9 1.4430 1.100 1.093348 1.760449 -0.349758 10 H 10 1.4430 1.100 -0.644922 1.911690 -0.334875 11 H 11 1.4430 1.100 0.222518 2.159592 1.045966 12 H 12 1.4430 1.100 0.095578 -0.046227 1.499218 13 H 13 1.4430 1.100 -0.618919 -1.702174 -0.189876 14 H 14 1.4430 1.100 -0.627659 -0.465364 -1.458621 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.89D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.001040 -0.002657 -0.006987 Ang= -0.86 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. Keep R1 ints in memory in canonical form, NReq=34039227. 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= 5156163. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 260. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 999 188. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 643. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-12 for 998 993. Error on total polarization charges = 0.00758 SCF Done: E(RB3LYP) = -721.929940030 A.U. after 11 cycles NFock= 11 Conv=0.75D-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 0.000876728 -0.001030917 -0.000665910 2 16 -0.000475979 0.000634811 0.000177418 3 1 0.000056151 -0.000324317 -0.000299190 4 6 0.000155289 0.003033389 0.002042246 5 6 0.000116196 -0.000881450 -0.000378322 6 8 0.000199549 -0.000531452 -0.000113358 7 8 -0.000479928 0.000201531 -0.000600065 8 7 -0.001379078 0.000814559 0.000803973 9 1 0.001246937 -0.001011468 0.000226192 10 1 0.000896376 -0.001029534 -0.001189460 11 1 0.000173998 0.000164128 -0.000471608 12 1 -0.000460446 -0.000035893 0.000099567 13 1 -0.000242763 0.000108048 0.000262998 14 1 -0.000683028 -0.000111436 0.000105518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033389 RMS 0.000826374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001194107 RMS 0.000501367 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 19 20 DE= 1.85D-04 DEPred=-8.49D-05 R=-2.18D+00 Trust test=-2.18D+00 RLast= 6.80D-01 DXMaxT set to 2.72D-01 ITU= -1 0 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00027 0.00212 0.00345 0.01007 0.04179 Eigenvalues --- 0.04556 0.04788 0.05071 0.05770 0.05875 Eigenvalues --- 0.06678 0.08218 0.11199 0.13264 0.13715 Eigenvalues --- 0.15137 0.16220 0.17010 0.18058 0.18670 Eigenvalues --- 0.21379 0.22187 0.24273 0.25975 0.27751 Eigenvalues --- 0.28606 0.30477 0.31620 0.31921 0.32213 Eigenvalues --- 0.32532 0.39875 0.41324 0.48236 0.59267 Eigenvalues --- 0.94938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-5.50253854D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.22167 0.77833 Iteration 1 RMS(Cart)= 0.10024533 RMS(Int)= 0.00785597 Iteration 2 RMS(Cart)= 0.00811902 RMS(Int)= 0.00006629 Iteration 3 RMS(Cart)= 0.00005767 RMS(Int)= 0.00003689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50070 -0.00013 -0.00053 -0.00062 -0.00115 3.49955 R2 2.88113 -0.00058 -0.00302 -0.00290 -0.00592 2.87521 R3 2.06101 -0.00014 -0.00035 -0.00141 -0.00177 2.05924 R4 2.06739 -0.00026 0.00032 -0.00154 -0.00122 2.06617 R5 2.54718 0.00014 0.00094 -0.00021 0.00074 2.54792 R6 2.97618 0.00119 0.00874 0.00025 0.00899 2.98517 R7 2.84736 0.00015 0.00499 -0.00168 0.00331 2.85068 R8 2.06239 0.00022 0.00087 0.00000 0.00086 2.06326 R9 2.34583 -0.00030 0.00179 -0.00446 -0.00267 2.34316 R10 2.39137 0.00020 -0.00076 0.00199 0.00122 2.39259 R11 2.00395 0.00019 0.00174 0.00917 0.01091 2.01486 R12 1.93713 0.00009 -0.00165 0.00023 -0.00141 1.93572 R13 1.93313 -0.00028 -0.00100 -0.00045 -0.00145 1.93168 A1 1.94389 -0.00026 -0.00387 0.00225 -0.00162 1.94228 A2 1.92615 -0.00012 0.00084 -0.00398 -0.00315 1.92299 A3 1.89564 0.00043 0.00315 0.00308 0.00626 1.90189 A4 1.87145 0.00024 0.00173 -0.00431 -0.00260 1.86885 A5 1.93431 -0.00062 -0.00539 0.00255 -0.00284 1.93147 A6 1.89188 0.00033 0.00366 0.00023 0.00389 1.89577 A7 1.69479 -0.00087 -0.00309 -0.00114 -0.00424 1.69055 A8 1.92702 0.00039 0.00828 0.00063 0.00893 1.93595 A9 1.95871 -0.00097 -0.00052 0.00542 0.00490 1.96361 A10 1.92720 0.00037 0.00637 0.00213 0.00852 1.93573 A11 1.84483 -0.00054 -0.00429 -0.00314 -0.00747 1.83737 A12 1.91367 0.00006 -0.00509 -0.00376 -0.00888 1.90479 A13 1.89022 0.00067 -0.00570 -0.00172 -0.00748 1.88274 A14 2.02058 0.00003 -0.00159 0.00377 0.00219 2.02277 A15 1.98452 0.00067 0.00275 0.00089 0.00363 1.98815 A16 2.27786 -0.00070 -0.00100 -0.00462 -0.00562 2.27224 A17 1.75620 0.00015 -0.00340 -0.00557 -0.00906 1.74714 A18 1.98950 -0.00019 -0.00070 -0.00505 -0.00581 1.98369 A19 1.96565 -0.00006 0.01329 0.00256 0.01588 1.98153 A20 1.98216 -0.00103 -0.03127 -0.00535 -0.03682 1.94534 A21 1.89673 0.00039 0.01686 0.00760 0.02449 1.92123 A22 1.87258 0.00069 0.00465 0.00570 0.01037 1.88295 D1 2.79199 -0.00046 0.00758 0.07278 0.08036 2.87235 D2 -1.41464 -0.00040 0.00781 0.06623 0.07404 -1.34059 D3 0.65702 0.00020 0.01470 0.06604 0.08073 0.73775 D4 3.14118 0.00041 -0.04064 0.00139 -0.03926 3.10192 D5 -1.08875 -0.00063 -0.04091 0.00131 -0.03959 -1.12834 D6 1.02201 -0.00017 -0.04409 0.00428 -0.03979 0.98222 D7 1.03225 0.00055 -0.04048 0.00770 -0.03279 0.99946 D8 3.08551 -0.00049 -0.04074 0.00762 -0.03312 3.05239 D9 -1.08692 -0.00003 -0.04392 0.01059 -0.03332 -1.12024 D10 -1.02950 0.00035 -0.04292 0.00858 -0.03436 -1.06385 D11 1.02377 -0.00069 -0.04318 0.00850 -0.03469 0.98908 D12 3.13452 -0.00023 -0.04636 0.01147 -0.03489 3.09963 D13 -1.15238 -0.00039 0.09818 0.04414 0.14232 -1.01006 D14 1.96908 -0.00030 0.10998 0.04615 0.15613 2.12521 D15 3.00866 0.00089 0.09682 0.03918 0.13601 -3.13851 D16 -0.15306 0.00098 0.10861 0.04119 0.14981 -0.00325 D17 0.97480 0.00036 0.10819 0.04473 0.15291 1.12771 D18 -2.18693 0.00046 0.11999 0.04674 0.16671 -2.02021 D19 -1.91327 0.00088 -0.12539 -0.03271 -0.15816 -2.07144 D20 0.21466 -0.00036 -0.16517 -0.04523 -0.21035 0.00432 D21 2.35341 0.00037 -0.14867 -0.03947 -0.18814 2.16527 D22 0.18828 0.00046 -0.11834 -0.03088 -0.14929 0.03900 D23 2.31622 -0.00078 -0.15812 -0.04340 -0.20147 2.11475 D24 -1.82822 -0.00005 -0.14161 -0.03764 -0.17926 -2.00748 D25 2.23799 0.00058 -0.12913 -0.03771 -0.16689 2.07109 D26 -1.91726 -0.00066 -0.16892 -0.05023 -0.21907 -2.13634 D27 0.22148 0.00007 -0.15241 -0.04448 -0.19687 0.02461 Item Value Threshold Converged? Maximum Force 0.001194 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.307064 0.001800 NO RMS Displacement 0.101409 0.001200 NO Predicted change in Energy=-1.835840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050467 -0.064191 -0.021821 2 16 0 0.167193 0.135020 1.815610 3 1 0 1.464483 -0.212994 1.933278 4 6 0 -1.399240 -0.111144 -0.481274 5 6 0 -1.489062 -0.222856 -2.054440 6 8 0 -0.937123 0.684651 -2.694174 7 8 0 -2.116666 -1.244382 -2.461400 8 7 0 -2.133075 -1.319311 0.045445 9 1 0 -2.390340 -1.796792 -0.872514 10 1 0 -1.555572 -1.926416 0.634666 11 1 0 -2.979488 -1.086491 0.569157 12 1 0 -1.940690 0.778747 -0.154143 13 1 0 0.517461 0.783696 -0.522276 14 1 0 0.577778 -0.976133 -0.314678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.851881 0.000000 3 H 2.417437 1.348303 0.000000 4 C 1.521496 2.791054 3.747178 0.000000 5 C 2.554772 4.224754 4.962401 1.579683 0.000000 6 O 2.945771 4.675442 5.290255 2.396616 1.239946 7 O 3.469994 5.040990 5.762082 2.391617 1.266104 8 N 2.519465 3.246505 4.210733 1.508514 2.454889 9 H 3.111772 4.183167 5.023997 1.994182 2.164839 10 H 2.545235 2.934633 3.707147 2.136580 3.183996 11 H 3.251919 3.598241 4.729979 2.133516 3.138550 12 H 2.166277 2.955923 4.115347 1.091828 2.195064 13 H 1.089702 2.451363 2.814248 2.115694 2.717868 14 H 1.093371 2.437492 2.534153 2.164384 2.804643 6 7 8 9 10 6 O 0.000000 7 O 2.273032 0.000000 8 N 3.598843 2.508018 0.000000 9 H 3.404093 1.704293 1.066219 0.000000 10 H 4.275667 3.219569 1.024338 1.727782 0.000000 11 H 4.237632 3.154943 1.022201 1.711735 1.654480 12 H 2.732720 3.073671 2.116292 2.711391 2.844019 13 H 2.615867 3.848626 3.430785 3.903446 3.602872 14 H 3.273397 3.455489 2.756117 3.129599 2.521006 11 12 13 14 11 H 0.000000 12 H 2.254190 0.000000 13 H 4.113086 2.485569 0.000000 14 H 3.667081 3.073769 1.773058 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 -0.792549 -0.631056 -0.383687 2 16 0 -2.512105 -0.123600 0.080080 3 1 0 -3.134848 -0.677219 -0.979928 4 6 0 0.246118 0.149079 0.408469 5 6 0 1.707443 -0.330879 0.048512 6 8 0 1.942829 -1.534334 0.232235 7 8 0 2.455595 0.589729 -0.393944 8 7 0 0.223658 1.624314 0.094158 9 1 0 1.210293 1.748661 -0.290433 10 1 0 -0.484260 1.886309 -0.598287 11 1 0 0.090995 2.215112 0.917719 12 1 0 0.085454 0.032731 1.482125 13 1 0 -0.638939 -1.686496 -0.160302 14 1 0 -0.654084 -0.477719 -1.457361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3531477 1.1779404 0.9773107 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 373.3624979716 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 -0.792549 -0.631056 -0.383687 2 S 2 2.0175 1.100 -2.512105 -0.123600 0.080080 3 H 3 1.4430 1.100 -3.134848 -0.677219 -0.979928 4 C 4 1.9255 1.100 0.246118 0.149079 0.408469 5 C 5 1.9255 1.100 1.707443 -0.330879 0.048512 6 O 6 1.7500 1.100 1.942829 -1.534334 0.232235 7 O 7 1.7500 1.100 2.455595 0.589729 -0.393944 8 N 8 1.8300 1.100 0.223658 1.624314 0.094158 9 H 9 1.4430 1.100 1.210293 1.748661 -0.290433 10 H 10 1.4430 1.100 -0.484260 1.886309 -0.598287 11 H 11 1.4430 1.100 0.090995 2.215112 0.917719 12 H 12 1.4430 1.100 0.085454 0.032731 1.482125 13 H 13 1.4430 1.100 -0.638939 -1.686496 -0.160302 14 H 14 1.4430 1.100 -0.654084 -0.477719 -1.457361 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.88D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.004189 0.002621 0.007691 Ang= 1.05 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. Keep R1 ints in memory in canonical form, NReq=34055977. 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= 5203467. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 338. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 825 348. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 660. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-09 for 555 508. Iteration 2 A*A^-1 deviation from unit magnitude is 8.22D-15 for 117. Iteration 2 A*A^-1 deviation from orthogonality is 7.69D-15 for 1137 271. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 451. Iteration 2 A^-1*A deviation from orthogonality is 5.18D-16 for 999 162. Error on total polarization charges = 0.00777 SCF Done: E(RB3LYP) = -721.930116874 A.U. after 11 cycles NFock= 11 Conv=0.95D-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 0.000069667 0.000440460 0.000051305 2 16 -0.000203985 0.000045794 0.000082169 3 1 0.000037091 -0.000170693 -0.000091358 4 6 -0.000260781 0.000071928 -0.000025996 5 6 -0.000320457 -0.000783280 -0.000186040 6 8 0.000483150 0.001104416 -0.000422176 7 8 0.000045369 -0.000197396 0.000428223 8 7 0.000346206 -0.000721337 -0.000225072 9 1 -0.000243176 0.000414611 0.000421359 10 1 -0.000461844 0.000129070 0.000044246 11 1 0.000080829 -0.000187402 0.000024472 12 1 0.000153608 0.000144661 0.000085874 13 1 0.000254330 0.000107319 -0.000200987 14 1 0.000019992 -0.000398152 0.000013981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104416 RMS 0.000333542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001236104 RMS 0.000250246 Search for a local minimum. Step number 21 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 15 17 18 16 19 20 21 DE= -1.77D-04 DEPred=-1.84D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-01 DXNew= 4.5757D-01 2.0877D+00 Trust test= 9.63D-01 RLast= 6.96D-01 DXMaxT set to 4.58D-01 ITU= 1 -1 0 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00031 0.00196 0.00387 0.01116 0.04169 Eigenvalues --- 0.04447 0.04630 0.04933 0.05666 0.05972 Eigenvalues --- 0.06586 0.07887 0.11053 0.12892 0.13802 Eigenvalues --- 0.15101 0.15883 0.17452 0.17594 0.18834 Eigenvalues --- 0.21954 0.22602 0.24078 0.25965 0.27967 Eigenvalues --- 0.28955 0.30273 0.31265 0.31884 0.32168 Eigenvalues --- 0.32833 0.40476 0.40959 0.57173 0.83859 Eigenvalues --- 0.96869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-8.17213845D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.44380 0.14127 0.41493 Iteration 1 RMS(Cart)= 0.03254712 RMS(Int)= 0.00082501 Iteration 2 RMS(Cart)= 0.00080995 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49955 -0.00001 0.00036 0.00023 0.00059 3.50014 R2 2.87521 0.00008 0.00169 0.00034 0.00202 2.87723 R3 2.05924 0.00030 0.00079 -0.00008 0.00071 2.05995 R4 2.06617 0.00031 0.00085 -0.00026 0.00060 2.06677 R5 2.54792 0.00005 0.00009 -0.00009 0.00000 2.54793 R6 2.98517 0.00016 -0.00034 0.00049 0.00015 2.98532 R7 2.85068 0.00056 0.00082 0.00019 0.00101 2.85169 R8 2.06326 0.00006 -0.00002 -0.00034 -0.00036 2.06290 R9 2.34316 0.00124 0.00244 -0.00019 0.00225 2.34541 R10 2.39259 0.00001 -0.00109 0.00008 -0.00101 2.39158 R11 2.01486 -0.00048 -0.00514 0.00044 -0.00471 2.01016 R12 1.93572 -0.00029 -0.00009 -0.00005 -0.00015 1.93557 R13 1.93168 -0.00012 0.00028 0.00005 0.00032 1.93200 A1 1.94228 -0.00032 -0.00116 0.00022 -0.00094 1.94134 A2 1.92299 0.00011 0.00220 0.00000 0.00220 1.92519 A3 1.90189 0.00009 -0.00180 -0.00063 -0.00243 1.89946 A4 1.86885 0.00026 0.00237 0.00045 0.00282 1.87167 A5 1.93147 -0.00011 -0.00130 -0.00071 -0.00200 1.92947 A6 1.89577 -0.00002 -0.00021 0.00070 0.00049 1.89626 A7 1.69055 -0.00026 0.00071 -0.00041 0.00030 1.69085 A8 1.93595 -0.00005 -0.00055 -0.00362 -0.00418 1.93176 A9 1.96361 -0.00001 -0.00300 -0.00209 -0.00510 1.95851 A10 1.93573 -0.00005 -0.00135 0.00147 0.00013 1.93586 A11 1.83737 0.00002 0.00187 -0.00109 0.00076 1.83813 A12 1.90479 0.00006 0.00222 0.00310 0.00533 1.91013 A13 1.88274 0.00003 0.00112 0.00239 0.00352 1.88626 A14 2.02277 -0.00003 -0.00206 -0.00057 -0.00263 2.02014 A15 1.98815 -0.00052 -0.00056 0.00082 0.00027 1.98842 A16 2.27224 0.00056 0.00259 -0.00027 0.00232 2.27456 A17 1.74714 -0.00002 0.00322 -0.00085 0.00240 1.74954 A18 1.98369 0.00035 0.00286 0.00041 0.00329 1.98698 A19 1.98153 0.00015 -0.00175 -0.00101 -0.00275 1.97878 A20 1.94534 0.00005 0.00381 0.00302 0.00685 1.95220 A21 1.92123 -0.00019 -0.00463 -0.00238 -0.00700 1.91422 A22 1.88295 -0.00033 -0.00329 0.00070 -0.00257 1.88038 D1 2.87235 -0.00024 -0.04065 -0.01771 -0.05837 2.81398 D2 -1.34059 -0.00005 -0.03702 -0.01701 -0.05403 -1.39462 D3 0.73775 0.00005 -0.03707 -0.01654 -0.05361 0.68414 D4 3.10192 0.00006 0.00017 0.00606 0.00622 3.10814 D5 -1.12834 0.00005 0.00021 0.00092 0.00114 -1.12720 D6 0.98222 0.00005 -0.00137 0.00359 0.00222 0.98444 D7 0.99946 -0.00005 -0.00334 0.00565 0.00230 1.00176 D8 3.05239 -0.00006 -0.00330 0.00051 -0.00278 3.04961 D9 -1.12024 -0.00006 -0.00488 0.00318 -0.00170 -1.12194 D10 -1.06385 -0.00012 -0.00377 0.00493 0.00115 -1.06271 D11 0.98908 -0.00013 -0.00373 -0.00021 -0.00394 0.98514 D12 3.09963 -0.00013 -0.00531 0.00246 -0.00286 3.09678 D13 -1.01006 -0.00012 -0.02682 -0.01649 -0.04331 -1.05337 D14 2.12521 -0.00011 -0.02821 -0.01956 -0.04777 2.07744 D15 -3.13851 -0.00009 -0.02403 -0.01127 -0.03530 3.10937 D16 -0.00325 -0.00009 -0.02543 -0.01434 -0.03977 -0.04301 D17 1.12771 -0.00017 -0.02737 -0.01493 -0.04230 1.08541 D18 -2.02021 -0.00017 -0.02876 -0.01800 -0.04676 -2.06697 D19 -2.07144 -0.00017 0.02113 0.02730 0.04843 -2.02301 D20 0.00432 0.00003 0.02894 0.03054 0.05947 0.06378 D21 2.16527 0.00000 0.02539 0.03100 0.05639 2.22166 D22 0.03900 -0.00022 0.01995 0.02099 0.04095 0.07994 D23 2.11475 -0.00001 0.02776 0.02423 0.05199 2.16674 D24 -2.00748 -0.00005 0.02421 0.02470 0.04891 -1.95857 D25 2.07109 -0.00013 0.02398 0.02513 0.04912 2.12021 D26 -2.13634 0.00008 0.03180 0.02836 0.06016 -2.07618 D27 0.02461 0.00004 0.02825 0.02883 0.05708 0.08169 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.129011 0.001800 NO RMS Displacement 0.032513 0.001200 NO Predicted change in Energy=-2.136716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050424 -0.055969 -0.029322 2 16 0 0.174420 0.140797 1.808211 3 1 0 1.449143 -0.281264 1.930161 4 6 0 -1.402533 -0.102300 -0.482068 5 6 0 -1.493364 -0.221016 -2.054742 6 8 0 -0.980566 0.709600 -2.696156 7 8 0 -2.074668 -1.270538 -2.457556 8 7 0 -2.128102 -1.313049 0.051657 9 1 0 -2.347114 -1.818627 -0.858257 10 1 0 -1.563149 -1.889892 0.681888 11 1 0 -2.998666 -1.083395 0.536034 12 1 0 -1.941816 0.788011 -0.153132 13 1 0 0.518864 0.789812 -0.532800 14 1 0 0.573255 -0.970766 -0.322484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.852193 0.000000 3 H 2.418004 1.348305 0.000000 4 C 1.522567 2.791282 3.739376 0.000000 5 C 2.552028 4.223128 4.953930 1.579761 0.000000 6 O 2.959905 4.684746 5.318656 2.395709 1.241136 7 O 3.447828 5.024642 5.713840 2.391464 1.265572 8 N 2.516503 3.240487 4.170137 1.509049 2.456083 9 H 3.089059 4.160231 4.954829 1.994876 2.170905 10 H 2.544152 2.900249 3.635901 2.139177 3.206113 11 H 3.266831 3.631192 4.729695 2.132304 3.117973 12 H 2.167176 2.957060 4.120930 1.091640 2.198946 13 H 1.090079 2.453609 2.842323 2.119010 2.717929 14 H 1.093686 2.436084 2.513365 2.164126 2.798885 6 7 8 9 10 6 O 0.000000 7 O 2.274849 0.000000 8 N 3.599781 2.510142 0.000000 9 H 3.411343 1.712421 1.063728 0.000000 10 H 4.302086 3.240580 1.024261 1.729661 0.000000 11 H 4.211249 3.138531 1.022372 1.705618 1.653004 12 H 2.719765 3.092838 2.119221 2.730573 2.830515 13 H 2.633406 3.830944 3.430750 3.888921 3.604311 14 H 3.297318 3.414658 2.748539 3.087795 2.533333 11 12 13 14 11 H 0.000000 12 H 2.256999 0.000000 13 H 4.126055 2.489798 0.000000 14 H 3.675372 3.073688 1.773930 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 -0.786720 -0.630698 -0.389567 2 16 0 -2.509503 -0.135221 0.076415 3 1 0 -3.118232 -0.607495 -1.030081 4 6 0 0.246850 0.142637 0.417835 5 6 0 1.709264 -0.324569 0.045400 6 8 0 1.961827 -1.521970 0.252432 7 8 0 2.435667 0.594809 -0.432883 8 7 0 0.213009 1.621694 0.120393 9 1 0 1.178784 1.750931 -0.306333 10 1 0 -0.530363 1.896698 -0.528362 11 1 0 0.126143 2.201944 0.957656 12 1 0 0.084360 0.008775 1.488982 13 1 0 -0.629467 -1.689904 -0.185544 14 1 0 -0.646554 -0.456200 -1.460106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3417712 1.1780242 0.9806254 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 373.4092093182 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 -0.786720 -0.630698 -0.389567 2 S 2 2.0175 1.100 -2.509503 -0.135221 0.076415 3 H 3 1.4430 1.100 -3.118232 -0.607495 -1.030081 4 C 4 1.9255 1.100 0.246850 0.142637 0.417835 5 C 5 1.9255 1.100 1.709264 -0.324569 0.045400 6 O 6 1.7500 1.100 1.961827 -1.521970 0.252432 7 O 7 1.7500 1.100 2.435667 0.594809 -0.432883 8 N 8 1.8300 1.100 0.213009 1.621694 0.120393 9 H 9 1.4430 1.100 1.178784 1.750931 -0.306333 10 H 10 1.4430 1.100 -0.530363 1.896698 -0.528362 11 H 11 1.4430 1.100 0.126143 2.201944 0.957656 12 H 12 1.4430 1.100 0.084360 0.008775 1.488982 13 H 13 1.4430 1.100 -0.629467 -1.689904 -0.185544 14 H 14 1.4430 1.100 -0.646554 -0.456200 -1.460106 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.89D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002606 -0.000554 -0.002108 Ang= -0.39 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. Keep R1 ints in memory in canonical form, NReq=34039343. 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= 5156163. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 339. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1008 208. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 8.71D-12 for 1212 1131. Error on total polarization charges = 0.00770 SCF Done: E(RB3LYP) = -721.930143983 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 -0.000064170 -0.000013404 -0.000022098 2 16 0.000026763 -0.000043883 0.000020620 3 1 -0.000002255 -0.000032554 -0.000019166 4 6 -0.000025515 -0.000137573 0.000078093 5 6 0.000220950 0.000477366 -0.000170105 6 8 -0.000105433 -0.000159677 0.000057440 7 8 -0.000005044 -0.000100328 0.000053875 8 7 -0.000128508 -0.000003085 0.000139668 9 1 -0.000191004 -0.000096369 -0.000134927 10 1 0.000020553 0.000097383 -0.000021049 11 1 0.000167973 0.000002805 0.000051783 12 1 0.000031848 0.000047487 -0.000010070 13 1 0.000056755 0.000008951 -0.000007591 14 1 -0.000002913 -0.000047119 -0.000016472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477366 RMS 0.000113807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207398 RMS 0.000073592 Search for a local minimum. Step number 22 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 15 17 16 19 20 21 22 DE= -2.71D-05 DEPred=-2.14D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 7.6954D-01 6.4099D-01 Trust test= 1.27D+00 RLast= 2.14D-01 DXMaxT set to 6.41D-01 ITU= 1 1 -1 0 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00057 0.00202 0.00385 0.01238 0.04000 Eigenvalues --- 0.04590 0.04681 0.05035 0.05783 0.06132 Eigenvalues --- 0.06689 0.08282 0.10889 0.13020 0.13709 Eigenvalues --- 0.14936 0.16050 0.17493 0.17746 0.19146 Eigenvalues --- 0.22120 0.22941 0.24122 0.25958 0.27729 Eigenvalues --- 0.28962 0.29969 0.31055 0.31886 0.32139 Eigenvalues --- 0.33027 0.39249 0.40920 0.56738 0.62875 Eigenvalues --- 0.95706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-8.68506884D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.41183 0.26942 0.05368 0.26507 Iteration 1 RMS(Cart)= 0.01041611 RMS(Int)= 0.00008817 Iteration 2 RMS(Cart)= 0.00009145 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50014 0.00002 -0.00016 0.00013 -0.00003 3.50010 R2 2.87723 -0.00004 -0.00033 -0.00021 -0.00054 2.87670 R3 2.05995 0.00004 0.00002 -0.00003 -0.00001 2.05994 R4 2.06677 0.00002 0.00015 -0.00011 0.00004 2.06680 R5 2.54793 -0.00002 0.00008 -0.00009 0.00000 2.54792 R6 2.98532 0.00005 0.00002 0.00007 0.00010 2.98541 R7 2.85169 0.00010 0.00005 0.00012 0.00017 2.85186 R8 2.06290 0.00002 0.00023 -0.00002 0.00021 2.06311 R9 2.34541 -0.00020 0.00014 -0.00034 -0.00020 2.34521 R10 2.39158 0.00008 -0.00006 0.00024 0.00018 2.39176 R11 2.01016 0.00021 -0.00012 0.00069 0.00057 2.01073 R12 1.93557 -0.00005 -0.00002 -0.00016 -0.00018 1.93539 R13 1.93200 -0.00013 -0.00007 -0.00022 -0.00028 1.93172 A1 1.94134 -0.00005 -0.00025 -0.00002 -0.00027 1.94107 A2 1.92519 0.00000 0.00000 0.00010 0.00010 1.92529 A3 1.89946 0.00002 0.00051 -0.00025 0.00026 1.89972 A4 1.87167 0.00004 -0.00024 0.00027 0.00003 1.87170 A5 1.92947 0.00000 0.00024 -0.00020 0.00005 1.92952 A6 1.89626 -0.00001 -0.00028 0.00010 -0.00018 1.89608 A7 1.69085 0.00000 0.00012 -0.00006 0.00006 1.69091 A8 1.93176 -0.00006 0.00243 -0.00035 0.00208 1.93384 A9 1.95851 -0.00007 0.00126 -0.00036 0.00090 1.95941 A10 1.93586 0.00002 -0.00063 0.00021 -0.00042 1.93544 A11 1.83813 0.00014 0.00047 0.00021 0.00069 1.83881 A12 1.91013 -0.00001 -0.00204 0.00001 -0.00203 1.90810 A13 1.88626 -0.00001 -0.00163 0.00030 -0.00132 1.88493 A14 2.02014 0.00016 0.00031 0.00053 0.00084 2.02098 A15 1.98842 -0.00018 -0.00038 -0.00018 -0.00056 1.98786 A16 2.27456 0.00002 0.00009 -0.00035 -0.00026 2.27430 A17 1.74954 0.00017 0.00032 0.00008 0.00041 1.74995 A18 1.98698 -0.00015 -0.00032 -0.00080 -0.00111 1.98587 A19 1.97878 -0.00001 0.00108 0.00011 0.00120 1.97998 A20 1.95220 0.00002 -0.00295 0.00026 -0.00267 1.94953 A21 1.91422 -0.00005 0.00206 0.00046 0.00252 1.91674 A22 1.88038 0.00002 -0.00021 -0.00005 -0.00025 1.88013 D1 2.81398 -0.00001 0.01130 -0.00342 0.00787 2.82185 D2 -1.39462 0.00001 0.01084 -0.00303 0.00781 -1.38682 D3 0.68414 0.00001 0.01081 -0.00300 0.00781 0.69195 D4 3.10814 -0.00004 -0.00499 0.00067 -0.00432 3.10383 D5 -1.12720 0.00005 -0.00198 0.00047 -0.00151 -1.12871 D6 0.98444 0.00000 -0.00364 0.00075 -0.00288 0.98156 D7 1.00176 -0.00004 -0.00468 0.00038 -0.00430 0.99746 D8 3.04961 0.00005 -0.00168 0.00018 -0.00150 3.04811 D9 -1.12194 0.00000 -0.00333 0.00047 -0.00287 -1.12481 D10 -1.06271 -0.00005 -0.00434 0.00020 -0.00414 -1.06684 D11 0.98514 0.00004 -0.00133 0.00001 -0.00133 0.98381 D12 3.09678 -0.00001 -0.00299 0.00029 -0.00270 3.09407 D13 -1.05337 -0.00001 0.01354 -0.00157 0.01197 -1.04139 D14 2.07744 -0.00006 0.01579 -0.00178 0.01400 2.09144 D15 3.10937 0.00002 0.01038 -0.00107 0.00931 3.11868 D16 -0.04301 -0.00003 0.01263 -0.00128 0.01134 -0.03167 D17 1.08541 -0.00003 0.01298 -0.00153 0.01146 1.09687 D18 -2.06697 -0.00008 0.01523 -0.00174 0.01349 -2.05349 D19 -2.02301 -0.00005 -0.02077 0.00022 -0.02055 -2.04357 D20 0.06378 0.00002 -0.02418 0.00021 -0.02398 0.03981 D21 2.22166 -0.00009 -0.02383 -0.00042 -0.02424 2.19741 D22 0.07994 -0.00007 -0.01680 -0.00028 -0.01708 0.06286 D23 2.16674 -0.00001 -0.02021 -0.00029 -0.02050 2.14624 D24 -1.95857 -0.00011 -0.01986 -0.00091 -0.02077 -1.97934 D25 2.12021 -0.00002 -0.01967 -0.00002 -0.01969 2.10052 D26 -2.07618 0.00004 -0.02308 -0.00003 -0.02312 -2.09930 D27 0.08169 -0.00006 -0.02273 -0.00066 -0.02338 0.05831 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.033279 0.001800 NO RMS Displacement 0.010417 0.001200 NO Predicted change in Energy=-3.563055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050688 -0.057063 -0.027619 2 16 0 0.170530 0.144387 1.809664 3 1 0 1.448424 -0.267163 1.934307 4 6 0 -1.401096 -0.104816 -0.483017 5 6 0 -1.492156 -0.221197 -2.055902 6 8 0 -0.969432 0.703950 -2.697009 7 8 0 -2.086477 -1.263279 -2.459339 8 7 0 -2.128087 -1.315123 0.050035 9 1 0 -2.363884 -1.811258 -0.861236 10 1 0 -1.556811 -1.902713 0.664277 11 1 0 -2.988314 -1.084537 0.551809 12 1 0 -1.941608 0.785102 -0.154673 13 1 0 0.519979 0.787529 -0.532288 14 1 0 0.574371 -0.972418 -0.317575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.852175 0.000000 3 H 2.418050 1.348304 0.000000 4 C 1.522283 2.790787 3.740265 0.000000 5 C 2.553672 4.223834 4.956904 1.579812 0.000000 6 O 2.957267 4.682171 5.313961 2.396289 1.241030 7 O 3.454807 5.029909 5.726422 2.391157 1.265667 8 N 2.517103 3.241929 4.176139 1.509140 2.456839 9 H 3.098753 4.169113 4.973226 1.995483 2.171504 10 H 2.543462 2.913115 3.649581 2.138449 3.198602 11 H 3.259903 3.615349 4.718479 2.133068 3.127939 12 H 2.166708 2.954701 4.118667 1.091749 2.197570 13 H 1.090074 2.453668 2.838746 2.118782 2.718017 14 H 1.093706 2.436285 2.516412 2.163926 2.802972 6 7 8 9 10 6 O 0.000000 7 O 2.274701 0.000000 8 N 3.600749 2.510255 0.000000 9 H 3.411866 1.712066 1.064032 0.000000 10 H 4.293944 3.232089 1.024163 1.728270 0.000000 11 H 4.222486 3.148376 1.022222 1.707258 1.652653 12 H 2.723084 3.086800 2.118401 2.723716 2.836035 13 H 2.628945 3.835747 3.431108 3.895968 3.603087 14 H 3.294730 3.428100 2.748794 3.103637 2.524168 11 12 13 14 11 H 0.000000 12 H 2.256160 0.000000 13 H 4.121652 2.490384 0.000000 14 H 3.668941 3.073363 1.773830 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 -0.788504 -0.630359 -0.389933 2 16 0 -2.510067 -0.133300 0.078794 3 1 0 -3.122800 -0.616669 -1.020676 4 6 0 0.246611 0.144129 0.413840 5 6 0 1.709226 -0.326381 0.046168 6 8 0 1.957103 -1.525749 0.246739 7 8 0 2.441854 0.594202 -0.420411 8 7 0 0.214931 1.622638 0.112987 9 1 0 1.188559 1.753882 -0.295655 10 1 0 -0.514797 1.893082 -0.552797 11 1 0 0.107325 2.205000 0.946181 12 1 0 0.084035 0.014395 1.485592 13 1 0 -0.631121 -1.689215 -0.184221 14 1 0 -0.650311 -0.458093 -1.461110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3439876 1.1778382 0.9795061 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 373.3637333092 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 -0.788504 -0.630359 -0.389933 2 S 2 2.0175 1.100 -2.510067 -0.133300 0.078794 3 H 3 1.4430 1.100 -3.122800 -0.616669 -1.020676 4 C 4 1.9255 1.100 0.246611 0.144129 0.413840 5 C 5 1.9255 1.100 1.709226 -0.326381 0.046168 6 O 6 1.7500 1.100 1.957103 -1.525749 0.246739 7 O 7 1.7500 1.100 2.441854 0.594202 -0.420411 8 N 8 1.8300 1.100 0.214931 1.622638 0.112987 9 H 9 1.4430 1.100 1.188559 1.753882 -0.295655 10 H 10 1.4430 1.100 -0.514797 1.893082 -0.552797 11 H 11 1.4430 1.100 0.107325 2.205000 0.946181 12 H 12 1.4430 1.100 0.084035 0.014395 1.485592 13 H 13 1.4430 1.100 -0.631121 -1.689215 -0.184221 14 H 14 1.4430 1.100 -0.650311 -0.458093 -1.461110 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.88D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000355 0.000203 0.000476 Ang= 0.07 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. Keep R1 ints in memory in canonical form, NReq=34025325. 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= 5116908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 5.84D-15 for 426 408. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-13 for 1019 1010. Error on total polarization charges = 0.00774 SCF Done: E(RB3LYP) = -721.930146626 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 -0.000002171 -0.000023108 -0.000044114 2 16 0.000016811 -0.000030753 0.000021360 3 1 0.000008337 -0.000035945 -0.000034193 4 6 -0.000047505 0.000027773 0.000094946 5 6 0.000050557 0.000125945 -0.000139216 6 8 -0.000029178 -0.000063833 0.000094983 7 8 -0.000016179 -0.000044746 0.000037826 8 7 -0.000047926 -0.000057431 0.000033617 9 1 -0.000045240 0.000036923 -0.000092162 10 1 -0.000033160 0.000037353 0.000002835 11 1 0.000034201 0.000026560 0.000043595 12 1 0.000047550 0.000041828 -0.000004654 13 1 0.000047555 0.000015175 0.000001530 14 1 0.000016348 -0.000055739 -0.000016352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139216 RMS 0.000051004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115428 RMS 0.000031846 Search for a local minimum. Step number 23 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 14 15 17 16 19 20 21 22 23 DE= -2.64D-06 DEPred=-3.56D-06 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 1.0780D+00 2.1972D-01 Trust test= 7.42D-01 RLast= 7.32D-02 DXMaxT set to 6.41D-01 ITU= 1 1 1 -1 0 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00057 0.00221 0.00405 0.01183 0.03926 Eigenvalues --- 0.04534 0.04769 0.05012 0.05776 0.06018 Eigenvalues --- 0.06689 0.08026 0.10770 0.13233 0.13793 Eigenvalues --- 0.14519 0.16152 0.17421 0.17777 0.20370 Eigenvalues --- 0.22205 0.23201 0.24333 0.25958 0.27979 Eigenvalues --- 0.28849 0.29262 0.30897 0.31868 0.32120 Eigenvalues --- 0.33191 0.38328 0.40844 0.48548 0.58064 Eigenvalues --- 0.94489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.43063408D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86047 -0.04385 0.10073 0.01684 0.06581 Iteration 1 RMS(Cart)= 0.00272381 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50010 0.00000 -0.00005 0.00005 0.00000 3.50010 R2 2.87670 0.00002 -0.00006 0.00002 -0.00004 2.87665 R3 2.05994 0.00004 -0.00001 0.00010 0.00009 2.06003 R4 2.06680 0.00004 0.00001 0.00008 0.00010 2.06690 R5 2.54792 -0.00001 0.00002 -0.00002 0.00000 2.54792 R6 2.98541 0.00002 -0.00004 0.00030 0.00025 2.98566 R7 2.85186 0.00003 -0.00006 0.00014 0.00008 2.85194 R8 2.06311 0.00001 0.00004 -0.00001 0.00003 2.06314 R9 2.34521 -0.00012 -0.00001 -0.00009 -0.00010 2.34511 R10 2.39176 0.00004 -0.00001 0.00012 0.00011 2.39188 R11 2.01073 0.00008 0.00003 0.00031 0.00034 2.01107 R12 1.93539 -0.00002 0.00003 -0.00009 -0.00006 1.93533 R13 1.93172 -0.00002 0.00002 -0.00002 -0.00001 1.93171 A1 1.94107 -0.00001 0.00002 -0.00010 -0.00009 1.94098 A2 1.92529 -0.00002 -0.00009 -0.00012 -0.00020 1.92509 A3 1.89972 0.00000 0.00016 -0.00006 0.00009 1.89982 A4 1.87170 0.00002 -0.00016 0.00018 0.00002 1.87172 A5 1.92952 0.00001 0.00014 -0.00003 0.00011 1.92963 A6 1.89608 0.00000 -0.00008 0.00014 0.00006 1.89614 A7 1.69091 -0.00005 0.00003 -0.00029 -0.00027 1.69064 A8 1.93384 -0.00003 0.00044 -0.00043 0.00001 1.93385 A9 1.95941 0.00006 0.00036 -0.00001 0.00035 1.95977 A10 1.93544 -0.00002 -0.00013 0.00005 -0.00008 1.93536 A11 1.83881 -0.00004 0.00002 -0.00030 -0.00028 1.83853 A12 1.90810 0.00003 -0.00039 0.00027 -0.00012 1.90798 A13 1.88493 0.00001 -0.00032 0.00043 0.00010 1.88504 A14 2.02098 -0.00002 0.00005 -0.00010 -0.00005 2.02094 A15 1.98786 -0.00005 -0.00004 -0.00004 -0.00008 1.98778 A16 2.27430 0.00007 -0.00001 0.00013 0.00013 2.27443 A17 1.74995 -0.00006 -0.00004 -0.00057 -0.00061 1.74934 A18 1.98587 0.00000 -0.00003 -0.00009 -0.00011 1.98575 A19 1.97998 0.00000 0.00015 0.00016 0.00031 1.98029 A20 1.94953 0.00005 -0.00049 0.00004 -0.00044 1.94909 A21 1.91674 0.00003 0.00033 0.00053 0.00087 1.91761 A22 1.88013 -0.00001 0.00004 -0.00006 -0.00001 1.88012 D1 2.82185 0.00001 0.00360 0.00223 0.00584 2.82769 D2 -1.38682 0.00002 0.00336 0.00231 0.00567 -1.38114 D3 0.69195 0.00000 0.00331 0.00238 0.00569 0.69764 D4 3.10383 0.00001 -0.00073 0.00024 -0.00049 3.10334 D5 -1.12871 -0.00002 -0.00019 -0.00042 -0.00061 -1.12932 D6 0.98156 0.00001 -0.00044 0.00016 -0.00029 0.98127 D7 0.99746 0.00003 -0.00053 0.00033 -0.00020 0.99726 D8 3.04811 -0.00001 0.00001 -0.00033 -0.00032 3.04779 D9 -1.12481 0.00002 -0.00025 0.00025 0.00000 -1.12481 D10 -1.06684 0.00001 -0.00042 0.00007 -0.00035 -1.06719 D11 0.98381 -0.00002 0.00012 -0.00059 -0.00047 0.98334 D12 3.09407 0.00001 -0.00014 -0.00001 -0.00015 3.09393 D13 -1.04139 0.00002 0.00281 -0.00056 0.00225 -1.03914 D14 2.09144 -0.00001 0.00320 -0.00094 0.00226 2.09370 D15 3.11868 0.00000 0.00212 -0.00013 0.00199 3.12068 D16 -0.03167 -0.00004 0.00251 -0.00051 0.00200 -0.02967 D17 1.09687 -0.00001 0.00267 -0.00059 0.00208 1.09894 D18 -2.05349 -0.00004 0.00306 -0.00098 0.00208 -2.05140 D19 -2.04357 0.00000 -0.00354 -0.00029 -0.00384 -2.04740 D20 0.03981 0.00002 -0.00414 -0.00063 -0.00477 0.03503 D21 2.19741 0.00000 -0.00398 -0.00065 -0.00463 2.19278 D22 0.06286 -0.00003 -0.00279 -0.00101 -0.00381 0.05906 D23 2.14624 -0.00002 -0.00339 -0.00135 -0.00474 2.14149 D24 -1.97934 -0.00004 -0.00323 -0.00137 -0.00460 -1.98394 D25 2.10052 -0.00001 -0.00338 -0.00065 -0.00404 2.09648 D26 -2.09930 0.00000 -0.00398 -0.00099 -0.00498 -2.10427 D27 0.05831 -0.00002 -0.00382 -0.00101 -0.00483 0.05348 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.012112 0.001800 NO RMS Displacement 0.002724 0.001200 NO Predicted change in Energy=-3.740631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050633 -0.057961 -0.027017 2 16 0 0.169921 0.143858 1.810261 3 1 0 1.450106 -0.260753 1.934101 4 6 0 -1.401030 -0.105353 -0.482758 5 6 0 -1.491764 -0.221344 -2.055826 6 8 0 -0.966564 0.702597 -2.696547 7 8 0 -2.088489 -1.262018 -2.459537 8 7 0 -2.128771 -1.315628 0.049457 9 1 0 -2.367625 -1.808853 -0.862807 10 1 0 -1.556572 -1.906019 0.660091 11 1 0 -2.986910 -1.084937 0.554738 12 1 0 -1.941351 0.784717 -0.154455 13 1 0 0.520280 0.786581 -0.531540 14 1 0 0.574262 -0.973485 -0.316725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.852175 0.000000 3 H 2.417774 1.348303 0.000000 4 C 1.522260 2.790687 3.740901 0.000000 5 C 2.553771 4.223884 4.957385 1.579945 0.000000 6 O 2.956270 4.681357 5.311426 2.396331 1.240978 7 O 3.455829 5.030713 5.729594 2.391261 1.265728 8 N 2.517415 3.242609 4.180073 1.509181 2.456716 9 H 3.100346 4.171033 4.979396 1.995158 2.170394 10 H 2.543726 2.916447 3.656517 2.138387 3.196644 11 H 3.258802 3.612735 4.719007 2.133307 3.129904 12 H 2.166645 2.954366 4.117895 1.091766 2.197612 13 H 1.090120 2.453543 2.835643 2.118811 2.718028 14 H 1.093756 2.436394 2.518195 2.164025 2.803329 6 7 8 9 10 6 O 0.000000 7 O 2.274775 0.000000 8 N 3.600624 2.509890 0.000000 9 H 3.410712 1.710699 1.064213 0.000000 10 H 4.291853 3.229512 1.024133 1.728140 0.000000 11 H 4.224681 3.150297 1.022217 1.707924 1.652617 12 H 2.723818 3.086126 2.118526 2.722145 2.837534 13 H 2.627740 3.836614 3.431372 3.896923 3.603247 14 H 3.293471 3.430035 2.749099 3.106565 2.522745 11 12 13 14 11 H 0.000000 12 H 2.256491 0.000000 13 H 4.121039 2.490346 0.000000 14 H 3.667944 3.073421 1.773948 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 -0.788823 -0.630138 -0.389773 2 16 0 -2.510200 -0.132411 0.078926 3 1 0 -3.123889 -0.623208 -1.016712 4 6 0 0.246478 0.144598 0.413477 5 6 0 1.709078 -0.326903 0.046443 6 8 0 1.955582 -1.526704 0.245791 7 8 0 2.442936 0.593654 -0.418418 8 7 0 0.215998 1.622950 0.111531 9 1 0 1.191551 1.753335 -0.293246 10 1 0 -0.510488 1.892711 -0.558017 11 1 0 0.104294 2.206079 0.943644 12 1 0 0.083720 0.015664 1.485316 13 1 0 -0.631812 -1.688941 -0.183265 14 1 0 -0.650689 -0.458663 -1.461135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3439288 1.1779061 0.9793525 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 373.3584325786 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 -0.788823 -0.630138 -0.389773 2 S 2 2.0175 1.100 -2.510200 -0.132411 0.078926 3 H 3 1.4430 1.100 -3.123889 -0.623208 -1.016712 4 C 4 1.9255 1.100 0.246478 0.144598 0.413477 5 C 5 1.9255 1.100 1.709078 -0.326903 0.046443 6 O 6 1.7500 1.100 1.955582 -1.526704 0.245791 7 O 7 1.7500 1.100 2.442936 0.593654 -0.418418 8 N 8 1.8300 1.100 0.215998 1.622950 0.111531 9 H 9 1.4430 1.100 1.191551 1.753335 -0.293246 10 H 10 1.4430 1.100 -0.510488 1.892711 -0.558017 11 H 11 1.4430 1.100 0.104294 2.206079 0.943644 12 H 12 1.4430 1.100 0.083720 0.015664 1.485316 13 H 13 1.4430 1.100 -0.631812 -1.688941 -0.183265 14 H 14 1.4430 1.100 -0.650689 -0.458663 -1.461135 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.88D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000182 0.000046 0.000170 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=34036435. 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= 5148300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 4.37D-15 for 1006 208. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 105. Iteration 1 A^-1*A deviation from orthogonality is 9.13D-14 for 1022 1013. Error on total polarization charges = 0.00774 SCF Done: E(RB3LYP) = -721.930146433 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 0.000008959 -0.000007651 -0.000033706 2 16 0.000018349 -0.000025530 0.000011279 3 1 0.000010286 -0.000045520 -0.000022785 4 6 -0.000013039 -0.000000286 0.000043937 5 6 0.000067568 0.000104196 -0.000074070 6 8 -0.000040186 -0.000055852 0.000045728 7 8 -0.000016862 0.000012357 0.000035585 8 7 -0.000025042 0.000006475 0.000059793 9 1 -0.000050798 -0.000003325 -0.000074121 10 1 -0.000037735 0.000021337 0.000001542 11 1 0.000022174 0.000024490 0.000018442 12 1 0.000031088 0.000020325 -0.000000814 13 1 0.000025880 -0.000017017 0.000002639 14 1 -0.000000641 -0.000033999 -0.000013450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104196 RMS 0.000036499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088711 RMS 0.000020875 Search for a local minimum. Step number 24 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 14 15 17 16 19 20 21 22 23 24 DE= 1.93D-07 DEPred=-3.74D-07 R=-5.16D-01 Trust test=-5.16D-01 RLast= 1.76D-02 DXMaxT set to 3.20D-01 ITU= -1 1 1 1 -1 0 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00065 0.00214 0.00395 0.01092 0.04003 Eigenvalues --- 0.04404 0.04791 0.05010 0.05776 0.05968 Eigenvalues --- 0.06718 0.08145 0.10680 0.12498 0.13559 Eigenvalues --- 0.14371 0.16196 0.17255 0.17782 0.20033 Eigenvalues --- 0.22195 0.23184 0.24464 0.25936 0.27490 Eigenvalues --- 0.28662 0.29725 0.31135 0.31860 0.32110 Eigenvalues --- 0.33147 0.37092 0.40735 0.43046 0.58323 Eigenvalues --- 0.92822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.97206754D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32189 -0.30342 -0.02704 0.00034 0.00823 Iteration 1 RMS(Cart)= 0.00044449 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50010 0.00000 0.00000 0.00004 0.00004 3.50014 R2 2.87665 0.00000 0.00001 -0.00003 -0.00003 2.87663 R3 2.06003 0.00001 0.00004 -0.00004 0.00000 2.06003 R4 2.06690 0.00001 0.00004 -0.00001 0.00002 2.06692 R5 2.54792 -0.00001 -0.00001 -0.00002 -0.00002 2.54790 R6 2.98566 0.00000 0.00001 0.00003 0.00004 2.98570 R7 2.85194 0.00003 -0.00001 0.00005 0.00004 2.85198 R8 2.06314 0.00000 0.00001 -0.00003 -0.00002 2.06312 R9 2.34511 -0.00009 -0.00003 -0.00012 -0.00015 2.34496 R10 2.39188 0.00000 0.00004 0.00002 0.00006 2.39194 R11 2.01107 0.00008 0.00007 0.00032 0.00039 2.01146 R12 1.93533 -0.00002 -0.00001 -0.00003 -0.00004 1.93529 R13 1.93171 -0.00002 0.00000 -0.00003 -0.00003 1.93168 A1 1.94098 0.00000 -0.00001 -0.00002 -0.00003 1.94095 A2 1.92509 -0.00001 -0.00006 0.00000 -0.00006 1.92504 A3 1.89982 0.00000 0.00000 -0.00001 0.00000 1.89982 A4 1.87172 0.00001 0.00000 0.00003 0.00004 1.87175 A5 1.92963 0.00000 0.00008 -0.00006 0.00002 1.92965 A6 1.89614 0.00000 -0.00002 0.00005 0.00003 1.89617 A7 1.69064 -0.00003 -0.00005 -0.00011 -0.00017 1.69048 A8 1.93385 -0.00002 0.00000 -0.00016 -0.00015 1.93370 A9 1.95977 0.00003 0.00013 0.00004 0.00018 1.95994 A10 1.93536 -0.00001 -0.00010 0.00007 -0.00003 1.93533 A11 1.83853 -0.00001 -0.00002 -0.00006 -0.00008 1.83845 A12 1.90798 0.00001 -0.00005 0.00003 -0.00002 1.90796 A13 1.88504 -0.00001 0.00004 0.00007 0.00011 1.88515 A14 2.02094 0.00003 0.00001 0.00020 0.00020 2.02114 A15 1.98778 -0.00006 -0.00007 -0.00017 -0.00024 1.98754 A16 2.27443 0.00002 0.00006 -0.00003 0.00004 2.27446 A17 1.74934 -0.00001 -0.00013 -0.00011 -0.00024 1.74910 A18 1.98575 0.00001 -0.00004 0.00003 -0.00001 1.98574 A19 1.98029 0.00000 0.00002 -0.00002 -0.00001 1.98028 A20 1.94909 0.00001 0.00005 0.00003 0.00009 1.94918 A21 1.91761 0.00001 0.00018 0.00015 0.00034 1.91794 A22 1.88012 -0.00001 -0.00007 -0.00007 -0.00014 1.87998 D1 2.82769 0.00000 0.00186 -0.00068 0.00118 2.82887 D2 -1.38114 0.00000 0.00182 -0.00065 0.00117 -1.37997 D3 0.69764 0.00000 0.00177 -0.00060 0.00117 0.69881 D4 3.10334 0.00000 0.00003 0.00040 0.00044 3.10378 D5 -1.12932 0.00000 0.00009 0.00025 0.00035 -1.12897 D6 0.98127 0.00001 0.00016 0.00042 0.00059 0.98186 D7 0.99726 0.00001 0.00011 0.00039 0.00050 0.99776 D8 3.04779 0.00000 0.00017 0.00024 0.00041 3.04820 D9 -1.12481 0.00001 0.00024 0.00041 0.00065 -1.12416 D10 -1.06719 0.00000 0.00008 0.00035 0.00043 -1.06676 D11 0.98334 -0.00001 0.00014 0.00020 0.00034 0.98368 D12 3.09393 0.00001 0.00021 0.00037 0.00058 3.09451 D13 -1.03914 0.00000 0.00015 -0.00051 -0.00037 -1.03950 D14 2.09370 0.00000 0.00011 -0.00044 -0.00033 2.09337 D15 3.12068 -0.00002 0.00000 -0.00044 -0.00044 3.12023 D16 -0.02967 -0.00002 -0.00004 -0.00037 -0.00040 -0.03008 D17 1.09894 -0.00001 -0.00002 -0.00051 -0.00052 1.09842 D18 -2.05140 -0.00001 -0.00005 -0.00043 -0.00048 -2.05189 D19 -2.04740 0.00000 -0.00073 0.00050 -0.00023 -2.04763 D20 0.03503 0.00001 -0.00076 0.00048 -0.00028 0.03476 D21 2.19278 0.00000 -0.00087 0.00039 -0.00048 2.19230 D22 0.05906 -0.00001 -0.00066 0.00029 -0.00037 0.05869 D23 2.14149 0.00000 -0.00069 0.00028 -0.00042 2.14108 D24 -1.98394 -0.00002 -0.00081 0.00019 -0.00062 -1.98456 D25 2.09648 -0.00001 -0.00071 0.00033 -0.00038 2.09610 D26 -2.10427 0.00000 -0.00074 0.00032 -0.00042 -2.10470 D27 0.05348 -0.00001 -0.00086 0.00023 -0.00063 0.05285 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001477 0.001800 YES RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-7.849422D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8522 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5223 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3483 -DE/DX = 0.0 ! ! R6 R(4,5) 1.5799 -DE/DX = 0.0 ! ! R7 R(4,8) 1.5092 -DE/DX = 0.0 ! ! R8 R(4,12) 1.0918 -DE/DX = 0.0 ! ! R9 R(5,6) 1.241 -DE/DX = -0.0001 ! ! R10 R(5,7) 1.2657 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0642 -DE/DX = 0.0001 ! ! R12 R(8,10) 1.0241 -DE/DX = 0.0 ! ! R13 R(8,11) 1.0222 -DE/DX = 0.0 ! ! A1 A(2,1,4) 111.21 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.2996 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.8516 -DE/DX = 0.0 ! ! A4 A(4,1,13) 107.2416 -DE/DX = 0.0 ! ! A5 A(4,1,14) 110.5597 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.6411 -DE/DX = 0.0 ! ! A7 A(1,2,3) 96.8668 -DE/DX = 0.0 ! ! A8 A(1,4,5) 110.8015 -DE/DX = 0.0 ! ! A9 A(1,4,8) 112.2863 -DE/DX = 0.0 ! ! A10 A(1,4,12) 110.8882 -DE/DX = 0.0 ! ! A11 A(5,4,8) 105.3402 -DE/DX = 0.0 ! ! A12 A(5,4,12) 109.3192 -DE/DX = 0.0 ! ! A13 A(8,4,12) 108.0047 -DE/DX = 0.0 ! ! A14 A(4,5,6) 115.7912 -DE/DX = 0.0 ! ! A15 A(4,5,7) 113.8913 -DE/DX = -0.0001 ! ! A16 A(6,5,7) 130.3152 -DE/DX = 0.0 ! ! A17 A(4,8,9) 100.23 -DE/DX = 0.0 ! ! A18 A(4,8,10) 113.7753 -DE/DX = 0.0 ! ! A19 A(4,8,11) 113.4622 -DE/DX = 0.0 ! ! A20 A(9,8,10) 111.6745 -DE/DX = 0.0 ! ! A21 A(9,8,11) 109.8708 -DE/DX = 0.0 ! ! A22 A(10,8,11) 107.7227 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 162.0147 -DE/DX = 0.0 ! ! D2 D(13,1,2,3) -79.1338 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 39.9718 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 177.8082 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -64.705 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) 56.2227 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) 57.1388 -DE/DX = 0.0 ! ! D8 D(13,1,4,8) 174.6255 -DE/DX = 0.0 ! ! D9 D(13,1,4,12) -64.4468 -DE/DX = 0.0 ! ! D10 D(14,1,4,5) -61.1456 -DE/DX = 0.0 ! ! D11 D(14,1,4,8) 56.3412 -DE/DX = 0.0 ! ! D12 D(14,1,4,12) 177.2689 -DE/DX = 0.0 ! ! D13 D(1,4,5,6) -59.5383 -DE/DX = 0.0 ! ! D14 D(1,4,5,7) 119.9601 -DE/DX = 0.0 ! ! D15 D(8,4,5,6) 178.8016 -DE/DX = 0.0 ! ! D16 D(8,4,5,7) -1.7 -DE/DX = 0.0 ! ! D17 D(12,4,5,6) 62.9648 -DE/DX = 0.0 ! ! D18 D(12,4,5,7) -117.5368 -DE/DX = 0.0 ! ! D19 D(1,4,8,9) -117.3076 -DE/DX = 0.0 ! ! D20 D(1,4,8,10) 2.0072 -DE/DX = 0.0 ! ! D21 D(1,4,8,11) 125.6372 -DE/DX = 0.0 ! ! D22 D(5,4,8,9) 3.3837 -DE/DX = 0.0 ! ! D23 D(5,4,8,10) 122.6985 -DE/DX = 0.0 ! ! D24 D(5,4,8,11) -113.6715 -DE/DX = 0.0 ! ! D25 D(12,4,8,9) 120.1193 -DE/DX = 0.0 ! ! D26 D(12,4,8,10) -120.5659 -DE/DX = 0.0 ! ! D27 D(12,4,8,11) 3.0641 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050633 -0.057961 -0.027017 2 16 0 0.169921 0.143858 1.810261 3 1 0 1.450106 -0.260753 1.934101 4 6 0 -1.401030 -0.105353 -0.482758 5 6 0 -1.491764 -0.221344 -2.055826 6 8 0 -0.966564 0.702597 -2.696547 7 8 0 -2.088489 -1.262018 -2.459537 8 7 0 -2.128771 -1.315628 0.049457 9 1 0 -2.367625 -1.808853 -0.862807 10 1 0 -1.556572 -1.906019 0.660091 11 1 0 -2.986910 -1.084937 0.554738 12 1 0 -1.941351 0.784717 -0.154455 13 1 0 0.520280 0.786581 -0.531540 14 1 0 0.574262 -0.973485 -0.316725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.852175 0.000000 3 H 2.417774 1.348303 0.000000 4 C 1.522260 2.790687 3.740901 0.000000 5 C 2.553771 4.223884 4.957385 1.579945 0.000000 6 O 2.956270 4.681357 5.311426 2.396331 1.240978 7 O 3.455829 5.030713 5.729594 2.391261 1.265728 8 N 2.517415 3.242609 4.180073 1.509181 2.456716 9 H 3.100346 4.171033 4.979396 1.995158 2.170394 10 H 2.543726 2.916447 3.656517 2.138387 3.196644 11 H 3.258802 3.612735 4.719007 2.133307 3.129904 12 H 2.166645 2.954366 4.117895 1.091766 2.197612 13 H 1.090120 2.453543 2.835643 2.118811 2.718028 14 H 1.093756 2.436394 2.518195 2.164025 2.803329 6 7 8 9 10 6 O 0.000000 7 O 2.274775 0.000000 8 N 3.600624 2.509890 0.000000 9 H 3.410712 1.710699 1.064213 0.000000 10 H 4.291853 3.229512 1.024133 1.728140 0.000000 11 H 4.224681 3.150297 1.022217 1.707924 1.652617 12 H 2.723818 3.086126 2.118526 2.722145 2.837534 13 H 2.627740 3.836614 3.431372 3.896923 3.603247 14 H 3.293471 3.430035 2.749099 3.106565 2.522745 11 12 13 14 11 H 0.000000 12 H 2.256491 0.000000 13 H 4.121039 2.490346 0.000000 14 H 3.667944 3.073421 1.773948 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 -0.788823 -0.630138 -0.389773 2 16 0 -2.510200 -0.132411 0.078926 3 1 0 -3.123889 -0.623208 -1.016712 4 6 0 0.246478 0.144598 0.413477 5 6 0 1.709078 -0.326903 0.046443 6 8 0 1.955582 -1.526704 0.245791 7 8 0 2.442936 0.593654 -0.418418 8 7 0 0.215998 1.622950 0.111531 9 1 0 1.191551 1.753335 -0.293246 10 1 0 -0.510488 1.892711 -0.558017 11 1 0 0.104294 2.206079 0.943644 12 1 0 0.083720 0.015664 1.485316 13 1 0 -0.631812 -1.688941 -0.183265 14 1 0 -0.650689 -0.458663 -1.461135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3439288 1.1779061 0.9793525 ********************************************************************** 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 -- -88.88537 -19.10332 -19.09051 -14.43838 -10.28100 Alpha occ. eigenvalues -- -10.25270 -10.23516 -7.94899 -5.91385 -5.91031 Alpha occ. eigenvalues -- -5.90355 -1.03619 -0.98598 -0.94423 -0.81019 Alpha occ. eigenvalues -- -0.72516 -0.63525 -0.58131 -0.56915 -0.52054 Alpha occ. eigenvalues -- -0.49309 -0.44503 -0.43131 -0.41952 -0.40499 Alpha occ. eigenvalues -- -0.39418 -0.36809 -0.34193 -0.25936 -0.25464 Alpha occ. eigenvalues -- -0.25099 -0.23449 Alpha virt. eigenvalues -- 0.00956 0.04952 0.05651 0.06801 0.09720 Alpha virt. eigenvalues -- 0.12913 0.13884 0.14276 0.15992 0.18622 Alpha virt. eigenvalues -- 0.21918 0.25820 0.32463 0.34597 0.36382 Alpha virt. eigenvalues -- 0.37172 0.39970 0.44634 0.49391 0.51474 Alpha virt. eigenvalues -- 0.54154 0.58073 0.60065 0.63778 0.65922 Alpha virt. eigenvalues -- 0.67408 0.69494 0.71005 0.73028 0.76982 Alpha virt. eigenvalues -- 0.77626 0.80020 0.82142 0.83507 0.84926 Alpha virt. eigenvalues -- 0.85395 0.87442 0.88485 0.89303 0.92261 Alpha virt. eigenvalues -- 0.96550 0.98240 1.00044 1.01365 1.08203 Alpha virt. eigenvalues -- 1.10643 1.13198 1.13844 1.14095 1.26722 Alpha virt. eigenvalues -- 1.33524 1.37992 1.45516 1.49262 1.56825 Alpha virt. eigenvalues -- 1.64284 1.68401 1.72167 1.75368 1.81205 Alpha virt. eigenvalues -- 1.82714 1.84710 1.87645 1.91852 1.93426 Alpha virt. eigenvalues -- 1.96645 2.02321 2.05239 2.07751 2.11773 Alpha virt. eigenvalues -- 2.12747 2.23174 2.30216 2.31892 2.35231 Alpha virt. eigenvalues -- 2.45538 2.50538 2.58059 2.65205 2.75038 Alpha virt. eigenvalues -- 2.84781 2.92521 2.97399 3.14666 3.77174 Alpha virt. eigenvalues -- 3.89075 3.94161 4.17178 4.29663 4.33438 Alpha virt. eigenvalues -- 4.57823 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226005 0.242455 -0.013516 0.346503 -0.023818 -0.001982 2 S 0.242455 15.756689 0.263158 -0.053144 0.002789 0.000021 3 H -0.013516 0.263158 0.614303 0.002491 -0.000033 0.000002 4 C 0.346503 -0.053144 0.002491 5.472482 0.232784 -0.120398 5 C -0.023818 0.002789 -0.000033 0.232784 4.275490 0.526626 6 O -0.001982 0.000021 0.000002 -0.120398 0.526626 8.253511 7 O -0.001474 -0.000183 0.000001 -0.126722 0.452962 -0.071941 8 N -0.042376 -0.004442 0.000032 0.137384 -0.029646 0.001990 9 H 0.003149 -0.000065 0.000007 -0.057512 -0.005230 0.002454 10 H -0.004451 0.011638 -0.000230 -0.017450 0.001553 -0.000046 11 H 0.002193 -0.000370 0.000002 -0.011915 0.001347 -0.000027 12 H -0.038374 -0.002233 0.000033 0.372814 -0.019411 0.002048 13 H 0.364576 -0.043141 -0.000463 -0.039372 -0.001301 0.013415 14 H 0.366249 -0.044954 -0.003812 -0.031466 -0.001779 -0.000033 7 8 9 10 11 12 1 C -0.001474 -0.042376 0.003149 -0.004451 0.002193 -0.038374 2 S -0.000183 -0.004442 -0.000065 0.011638 -0.000370 -0.002233 3 H 0.000001 0.000032 0.000007 -0.000230 0.000002 0.000033 4 C -0.126722 0.137384 -0.057512 -0.017450 -0.011915 0.372814 5 C 0.452962 -0.029646 -0.005230 0.001553 0.001347 -0.019411 6 O -0.071941 0.001990 0.002454 -0.000046 -0.000027 0.002048 7 O 8.320490 -0.058134 0.110967 0.000750 0.000940 0.001385 8 N -0.058134 6.985552 0.192975 0.290997 0.299414 -0.037757 9 H 0.110967 0.192975 0.341839 -0.003834 -0.005152 0.003770 10 H 0.000750 0.290997 -0.003834 0.311276 -0.013925 0.001987 11 H 0.000940 0.299414 -0.005152 -0.013925 0.305602 -0.003876 12 H 0.001385 -0.037757 0.003770 0.001987 -0.003876 0.502742 13 H 0.000374 0.004650 -0.000151 0.000148 -0.000126 -0.002115 14 H 0.001165 -0.003359 0.000662 0.001217 0.000035 0.004983 13 14 1 C 0.364576 0.366249 2 S -0.043141 -0.044954 3 H -0.000463 -0.003812 4 C -0.039372 -0.031466 5 C -0.001301 -0.001779 6 O 0.013415 -0.000033 7 O 0.000374 0.001165 8 N 0.004650 -0.003359 9 H -0.000151 0.000662 10 H 0.000148 0.001217 11 H -0.000126 0.000035 12 H -0.002115 0.004983 13 H 0.509369 -0.026797 14 H -0.026797 0.527528 Mulliken charges: 1 1 C -0.425139 2 S -0.128219 3 H 0.138023 4 C -0.106479 5 C 0.587669 6 O -0.605638 7 O -0.630581 8 N -0.737281 9 H 0.416119 10 H 0.420369 11 H 0.425858 12 H 0.214003 13 H 0.220935 14 H 0.210360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006156 2 S 0.009804 4 C 0.107525 5 C 0.587669 6 O -0.605638 7 O -0.630581 8 N 0.525065 Electronic spatial extent (au): = 1127.0081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4551 Y= 6.7868 Z= -0.3004 Tot= 10.0861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.4105 YY= -44.0786 ZZ= -44.8990 XY= 6.3184 XZ= 6.4087 YZ= 4.3000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2811 YY= 9.0508 ZZ= 8.2303 XY= 6.3184 XZ= 6.4087 YZ= 4.3000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.2009 YYY= 38.6414 ZZZ= 0.0963 XYY= -8.5911 XXY= 5.4358 XXZ= -7.9650 XZZ= 0.4894 YZZ= 5.5424 YYZ= 0.5740 XYZ= 0.5530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1133.4884 YYYY= -247.8393 ZZZZ= -83.8292 XXXY= 19.1124 XXXZ= 55.1127 YYYX= 22.6677 YYYZ= 12.5156 ZZZX= 7.6281 ZZZY= 5.3324 XXYY= -253.6063 XXZZ= -186.5644 YYZZ= -54.7006 XXYZ= 18.2388 YYXZ= 1.3995 ZZXY= 0.3510 N-N= 3.733584325786D+02 E-N=-2.450130181978D+03 KE= 7.176944285363D+02 B after Tr= 0.007578 -0.264894 0.062596 Rot= 0.997910 0.018624 0.035667 0.050562 Ang= 7.41 deg. Final structure in terms of initial Z-matrix: C S,1,B1 H,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 O,5,B5,4,A4,1,D3,0 O,5,B6,4,A5,1,D4,0 N,4,B7,1,A6,2,D5,0 H,8,B8,4,A7,1,D6,0 H,8,B9,4,A8,1,D7,0 H,8,B10,4,A9,1,D8,0 H,4,B11,1,A10,2,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.85217452 B2=1.34830266 B3=1.5222595 B4=1.5799453 B5=1.24097752 B6=1.26572805 B7=1.50918068 B8=1.06421288 B9=1.02413272 B10=1.02221739 B11=1.09176592 B12=1.0901202 B13=1.09375643 A1=96.86682207 A2=111.20995699 A3=110.80152453 A4=115.7911789 A5=113.8912965 A6=112.28626605 A7=100.229963 A8=113.77534277 A9=113.46223719 A10=110.88818439 A11=110.29958362 A12=108.85157519 D1=162.01468824 D2=177.80822436 D3=-59.53828064 D4=119.96010812 D5=-64.70504906 D6=-117.30756134 D7=2.00723531 D8=125.63721285 D9=56.22265475 D10=-79.13376369 D11=39.9718153 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C3H7N1O2S1\BESSELMAN\20-May- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conne ctivity\\C3H7O2NS L-Cysteine\\0,1\C,0.0570151297,0.0204250484,-0.08466 12393\S,0.1763029218,0.2222436468,1.7526166708\H,1.4564879978,-0.18236 71166,1.8764567285\C,-1.3946486985,-0.026966669,-0.5404025549\C,-1.485 3818907,-0.1429580857,-2.1134698219\O,-0.9601826865,0.7809829637,-2.75 41912332\O,-2.0821077013,-1.1836324832,-2.5171808514\N,-2.1223897425,- 1.2372416969,-0.0081867604\H,-2.3612437558,-1.7304670045,-0.9204513087 \H,-1.5501899132,-1.8276332078,0.6024465609\H,-2.98052796,-1.006551061 9,0.49709438\H,-1.9349695329,0.863102504,-0.2120991982\H,0.5266616907, 0.8649667901,-0.5891841861\H,0.5806441284,-0.8950995375,-0.3743688893\ \Version=EM64L-G09RevD.01\State=1-A\HF=-721.9301464\RMSD=7.410e-09\RMS F=3.650e-05\Dipole=-0.3583345,-1.5510435,3.6348725\Quadrupole=10.67638 04,2.9362146,-13.612595,-0.2143935,-4.4562917,-2.2425759\PG=C01 [X(C3H 7N1O2S1)]\\@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 41 minutes 14.3 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 07:04:08 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-13362/379057/Gau-19394.chk" ------------------- C3H7O2NS L-Cysteine ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0506334212,-0.0579607877,-0.0270171655 S,0,0.1699212133,0.1438578106,1.8102607445 H,0,1.4501062893,-0.2607529527,1.9341008023 C,0,-1.401030407,-0.1053525052,-0.4827584811 C,0,-1.4917635993,-0.2213439219,-2.0558257481 O,0,-0.966564395,0.7025971275,-2.6965471595 O,0,-2.0884894098,-1.2620183194,-2.4595367776 N,0,-2.128771451,-1.315627533,0.0494573133 H,0,-2.3676254644,-1.8088528407,-0.8628072349 H,0,-1.5565716218,-1.9060190439,0.6600906346 H,0,-2.9869096685,-1.084936898,0.5547384538 H,0,-1.9413512415,0.7847166679,-0.1544551244 H,0,0.5202799822,0.786580954,-0.5315401123 H,0,0.5742624199,-0.9734853736,-0.3167248156 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8522 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5223 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3483 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.5799 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.5092 calculate D2E/DX2 analytically ! ! R8 R(4,12) 1.0918 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.241 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.2657 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0642 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0241 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.0222 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 111.21 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 110.2996 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 108.8516 calculate D2E/DX2 analytically ! ! A4 A(4,1,13) 107.2416 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 110.5597 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 108.6411 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 96.8668 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 110.8015 calculate D2E/DX2 analytically ! ! A9 A(1,4,8) 112.2863 calculate D2E/DX2 analytically ! ! A10 A(1,4,12) 110.8882 calculate D2E/DX2 analytically ! ! A11 A(5,4,8) 105.3402 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 109.3192 calculate D2E/DX2 analytically ! ! A13 A(8,4,12) 108.0047 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 115.7912 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 113.8913 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 130.3152 calculate D2E/DX2 analytically ! ! A17 A(4,8,9) 100.23 calculate D2E/DX2 analytically ! ! A18 A(4,8,10) 113.7753 calculate D2E/DX2 analytically ! ! A19 A(4,8,11) 113.4622 calculate D2E/DX2 analytically ! ! A20 A(9,8,10) 111.6745 calculate D2E/DX2 analytically ! ! A21 A(9,8,11) 109.8708 calculate D2E/DX2 analytically ! ! A22 A(10,8,11) 107.7227 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 162.0147 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,3) -79.1338 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 39.9718 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 177.8082 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -64.705 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) 56.2227 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,5) 57.1388 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,8) 174.6255 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,12) -64.4468 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,5) -61.1456 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,8) 56.3412 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,12) 177.2689 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,6) -59.5383 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,7) 119.9601 calculate D2E/DX2 analytically ! ! D15 D(8,4,5,6) 178.8016 calculate D2E/DX2 analytically ! ! D16 D(8,4,5,7) -1.7 calculate D2E/DX2 analytically ! ! D17 D(12,4,5,6) 62.9648 calculate D2E/DX2 analytically ! ! D18 D(12,4,5,7) -117.5368 calculate D2E/DX2 analytically ! ! D19 D(1,4,8,9) -117.3076 calculate D2E/DX2 analytically ! ! D20 D(1,4,8,10) 2.0072 calculate D2E/DX2 analytically ! ! D21 D(1,4,8,11) 125.6372 calculate D2E/DX2 analytically ! ! D22 D(5,4,8,9) 3.3837 calculate D2E/DX2 analytically ! ! D23 D(5,4,8,10) 122.6985 calculate D2E/DX2 analytically ! ! D24 D(5,4,8,11) -113.6715 calculate D2E/DX2 analytically ! ! D25 D(12,4,8,9) 120.1193 calculate D2E/DX2 analytically ! ! D26 D(12,4,8,10) -120.5659 calculate D2E/DX2 analytically ! ! D27 D(12,4,8,11) 3.0641 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 0.050633 -0.057961 -0.027017 2 16 0 0.169921 0.143858 1.810261 3 1 0 1.450106 -0.260753 1.934101 4 6 0 -1.401030 -0.105353 -0.482758 5 6 0 -1.491764 -0.221344 -2.055826 6 8 0 -0.966564 0.702597 -2.696547 7 8 0 -2.088489 -1.262018 -2.459537 8 7 0 -2.128771 -1.315628 0.049457 9 1 0 -2.367625 -1.808853 -0.862807 10 1 0 -1.556572 -1.906019 0.660091 11 1 0 -2.986910 -1.084937 0.554738 12 1 0 -1.941351 0.784717 -0.154455 13 1 0 0.520280 0.786581 -0.531540 14 1 0 0.574262 -0.973485 -0.316725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.852175 0.000000 3 H 2.417774 1.348303 0.000000 4 C 1.522260 2.790687 3.740901 0.000000 5 C 2.553771 4.223884 4.957385 1.579945 0.000000 6 O 2.956270 4.681357 5.311426 2.396331 1.240978 7 O 3.455829 5.030713 5.729594 2.391261 1.265728 8 N 2.517415 3.242609 4.180073 1.509181 2.456716 9 H 3.100346 4.171033 4.979396 1.995158 2.170394 10 H 2.543726 2.916447 3.656517 2.138387 3.196644 11 H 3.258802 3.612735 4.719007 2.133307 3.129904 12 H 2.166645 2.954366 4.117895 1.091766 2.197612 13 H 1.090120 2.453543 2.835643 2.118811 2.718028 14 H 1.093756 2.436394 2.518195 2.164025 2.803329 6 7 8 9 10 6 O 0.000000 7 O 2.274775 0.000000 8 N 3.600624 2.509890 0.000000 9 H 3.410712 1.710699 1.064213 0.000000 10 H 4.291853 3.229512 1.024133 1.728140 0.000000 11 H 4.224681 3.150297 1.022217 1.707924 1.652617 12 H 2.723818 3.086126 2.118526 2.722145 2.837534 13 H 2.627740 3.836614 3.431372 3.896923 3.603247 14 H 3.293471 3.430035 2.749099 3.106565 2.522745 11 12 13 14 11 H 0.000000 12 H 2.256491 0.000000 13 H 4.121039 2.490346 0.000000 14 H 3.667944 3.073421 1.773948 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 -0.788823 -0.630138 -0.389773 2 16 0 -2.510200 -0.132411 0.078926 3 1 0 -3.123889 -0.623208 -1.016712 4 6 0 0.246478 0.144598 0.413477 5 6 0 1.709078 -0.326903 0.046443 6 8 0 1.955582 -1.526704 0.245791 7 8 0 2.442936 0.593654 -0.418418 8 7 0 0.215998 1.622950 0.111531 9 1 0 1.191551 1.753335 -0.293246 10 1 0 -0.510488 1.892711 -0.558017 11 1 0 0.104294 2.206079 0.943644 12 1 0 0.083720 0.015664 1.485316 13 1 0 -0.631812 -1.688941 -0.183265 14 1 0 -0.650689 -0.458663 -1.461135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3439288 1.1779061 0.9793525 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 373.3584325786 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 -0.788823 -0.630138 -0.389773 2 S 2 2.0175 1.100 -2.510200 -0.132411 0.078926 3 H 3 1.4430 1.100 -3.123889 -0.623208 -1.016712 4 C 4 1.9255 1.100 0.246478 0.144598 0.413477 5 C 5 1.9255 1.100 1.709078 -0.326903 0.046443 6 O 6 1.7500 1.100 1.955582 -1.526704 0.245791 7 O 7 1.7500 1.100 2.442936 0.593654 -0.418418 8 N 8 1.8300 1.100 0.215998 1.622950 0.111531 9 H 9 1.4430 1.100 1.191551 1.753335 -0.293246 10 H 10 1.4430 1.100 -0.510488 1.892711 -0.558017 11 H 11 1.4430 1.100 0.104294 2.206079 0.943644 12 H 12 1.4430 1.100 0.083720 0.015664 1.485316 13 H 13 1.4430 1.100 -0.631812 -1.688941 -0.183265 14 H 14 1.4430 1.100 -0.650689 -0.458663 -1.461135 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.88D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379057/Gau-19394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=34036435. 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= 5148300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1162 328. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 42. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-13 for 1039 1013. Error on total polarization charges = 0.00774 SCF Done: E(RB3LYP) = -721.930146433 A.U. after 1 cycles NFock= 1 Conv=0.30D-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. Keep R1 ints in memory in canonical form, NReq=34356010. 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= 5.19D+01 3.25D+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= 1.26D+01 6.00D-01. 42 vectors produced by pass 2 Test12= 6.47D-15 2.22D-09 XBig12= 1.12D-01 4.50D-02. 42 vectors produced by pass 3 Test12= 6.47D-15 2.22D-09 XBig12= 2.63D-04 3.12D-03. 42 vectors produced by pass 4 Test12= 6.47D-15 2.22D-09 XBig12= 3.25D-07 1.01D-04. 25 vectors produced by pass 5 Test12= 6.47D-15 2.22D-09 XBig12= 3.63D-10 2.39D-06. 3 vectors produced by pass 6 Test12= 6.47D-15 2.22D-09 XBig12= 3.50D-13 9.09D-08. 1 vectors produced by pass 7 Test12= 6.47D-15 2.22D-09 XBig12= 3.48D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 239 with 45 vectors. Isotropic polarizability for W= 0.000000 73.63 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 -- -88.88537 -19.10332 -19.09051 -14.43838 -10.28100 Alpha occ. eigenvalues -- -10.25270 -10.23516 -7.94899 -5.91385 -5.91031 Alpha occ. eigenvalues -- -5.90355 -1.03619 -0.98598 -0.94423 -0.81019 Alpha occ. eigenvalues -- -0.72516 -0.63525 -0.58131 -0.56915 -0.52054 Alpha occ. eigenvalues -- -0.49309 -0.44503 -0.43131 -0.41952 -0.40499 Alpha occ. eigenvalues -- -0.39418 -0.36809 -0.34193 -0.25936 -0.25464 Alpha occ. eigenvalues -- -0.25099 -0.23449 Alpha virt. eigenvalues -- 0.00956 0.04952 0.05651 0.06801 0.09720 Alpha virt. eigenvalues -- 0.12913 0.13884 0.14276 0.15992 0.18622 Alpha virt. eigenvalues -- 0.21918 0.25820 0.32463 0.34597 0.36382 Alpha virt. eigenvalues -- 0.37172 0.39970 0.44634 0.49391 0.51474 Alpha virt. eigenvalues -- 0.54154 0.58073 0.60065 0.63778 0.65922 Alpha virt. eigenvalues -- 0.67408 0.69494 0.71005 0.73028 0.76982 Alpha virt. eigenvalues -- 0.77626 0.80020 0.82142 0.83507 0.84926 Alpha virt. eigenvalues -- 0.85395 0.87442 0.88485 0.89303 0.92261 Alpha virt. eigenvalues -- 0.96550 0.98240 1.00044 1.01365 1.08203 Alpha virt. eigenvalues -- 1.10643 1.13198 1.13844 1.14095 1.26722 Alpha virt. eigenvalues -- 1.33524 1.37992 1.45516 1.49262 1.56825 Alpha virt. eigenvalues -- 1.64284 1.68401 1.72167 1.75368 1.81205 Alpha virt. eigenvalues -- 1.82714 1.84710 1.87645 1.91852 1.93426 Alpha virt. eigenvalues -- 1.96645 2.02321 2.05239 2.07751 2.11773 Alpha virt. eigenvalues -- 2.12747 2.23174 2.30216 2.31892 2.35231 Alpha virt. eigenvalues -- 2.45538 2.50539 2.58059 2.65205 2.75038 Alpha virt. eigenvalues -- 2.84781 2.92521 2.97399 3.14666 3.77174 Alpha virt. eigenvalues -- 3.89075 3.94161 4.17178 4.29663 4.33438 Alpha virt. eigenvalues -- 4.57823 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226005 0.242455 -0.013516 0.346503 -0.023818 -0.001982 2 S 0.242455 15.756689 0.263158 -0.053144 0.002789 0.000021 3 H -0.013516 0.263158 0.614303 0.002491 -0.000033 0.000002 4 C 0.346503 -0.053144 0.002491 5.472482 0.232784 -0.120398 5 C -0.023818 0.002789 -0.000033 0.232784 4.275490 0.526626 6 O -0.001982 0.000021 0.000002 -0.120398 0.526626 8.253511 7 O -0.001474 -0.000183 0.000001 -0.126722 0.452962 -0.071941 8 N -0.042376 -0.004442 0.000032 0.137384 -0.029646 0.001990 9 H 0.003149 -0.000065 0.000007 -0.057512 -0.005230 0.002454 10 H -0.004451 0.011638 -0.000230 -0.017450 0.001553 -0.000046 11 H 0.002193 -0.000370 0.000002 -0.011915 0.001347 -0.000027 12 H -0.038374 -0.002233 0.000033 0.372814 -0.019411 0.002048 13 H 0.364576 -0.043141 -0.000463 -0.039372 -0.001301 0.013415 14 H 0.366249 -0.044954 -0.003812 -0.031466 -0.001779 -0.000033 7 8 9 10 11 12 1 C -0.001474 -0.042376 0.003149 -0.004451 0.002193 -0.038374 2 S -0.000183 -0.004442 -0.000065 0.011638 -0.000370 -0.002233 3 H 0.000001 0.000032 0.000007 -0.000230 0.000002 0.000033 4 C -0.126722 0.137384 -0.057512 -0.017450 -0.011915 0.372814 5 C 0.452962 -0.029646 -0.005230 0.001553 0.001347 -0.019411 6 O -0.071941 0.001990 0.002454 -0.000046 -0.000027 0.002048 7 O 8.320490 -0.058134 0.110967 0.000750 0.000940 0.001385 8 N -0.058134 6.985551 0.192975 0.290997 0.299414 -0.037757 9 H 0.110967 0.192975 0.341839 -0.003834 -0.005152 0.003770 10 H 0.000750 0.290997 -0.003834 0.311276 -0.013925 0.001987 11 H 0.000940 0.299414 -0.005152 -0.013925 0.305602 -0.003876 12 H 0.001385 -0.037757 0.003770 0.001987 -0.003876 0.502742 13 H 0.000374 0.004650 -0.000151 0.000148 -0.000126 -0.002115 14 H 0.001165 -0.003359 0.000662 0.001217 0.000035 0.004983 13 14 1 C 0.364576 0.366249 2 S -0.043141 -0.044954 3 H -0.000463 -0.003812 4 C -0.039372 -0.031466 5 C -0.001301 -0.001779 6 O 0.013415 -0.000033 7 O 0.000374 0.001165 8 N 0.004650 -0.003359 9 H -0.000151 0.000662 10 H 0.000148 0.001217 11 H -0.000126 0.000035 12 H -0.002115 0.004983 13 H 0.509369 -0.026797 14 H -0.026797 0.527528 Mulliken charges: 1 1 C -0.425139 2 S -0.128219 3 H 0.138023 4 C -0.106479 5 C 0.587669 6 O -0.605638 7 O -0.630581 8 N -0.737280 9 H 0.416119 10 H 0.420369 11 H 0.425858 12 H 0.214003 13 H 0.220935 14 H 0.210360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006157 2 S 0.009804 4 C 0.107524 5 C 0.587669 6 O -0.605638 7 O -0.630581 8 N 0.525065 APT charges: 1 1 C 0.258813 2 S -0.190498 3 H 0.009311 4 C 0.165433 5 C 1.427145 6 O -1.055906 7 O -1.126902 8 N -0.521386 9 H 0.485446 10 H 0.290531 11 H 0.273023 12 H 0.011952 13 H 0.010307 14 H -0.037270 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.231850 2 S -0.181186 4 C 0.177385 5 C 1.427145 6 O -1.055906 7 O -1.126902 8 N 0.527614 Electronic spatial extent (au): = 1127.0081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4551 Y= 6.7868 Z= -0.3004 Tot= 10.0861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.4105 YY= -44.0786 ZZ= -44.8990 XY= 6.3184 XZ= 6.4087 YZ= 4.3000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2811 YY= 9.0508 ZZ= 8.2303 XY= 6.3184 XZ= 6.4087 YZ= 4.3000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.2009 YYY= 38.6413 ZZZ= 0.0963 XYY= -8.5911 XXY= 5.4358 XXZ= -7.9650 XZZ= 0.4893 YZZ= 5.5424 YYZ= 0.5740 XYZ= 0.5530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1133.4884 YYYY= -247.8393 ZZZZ= -83.8292 XXXY= 19.1124 XXXZ= 55.1127 YYYX= 22.6677 YYYZ= 12.5156 ZZZX= 7.6281 ZZZY= 5.3324 XXYY= -253.6064 XXZZ= -186.5644 YYZZ= -54.7006 XXYZ= 18.2388 YYXZ= 1.3995 ZZXY= 0.3510 N-N= 3.733584325786D+02 E-N=-2.450130178097D+03 KE= 7.176944268722D+02 Exact polarizability: 88.685 -1.502 74.609 -1.105 -1.295 57.585 Approx polarizability: 96.500 -0.551 92.527 -2.349 -4.101 69.168 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 --- -11.2940 0.0035 0.0035 0.0039 7.2083 27.5197 Low frequencies --- 55.9473 105.0997 163.9603 Diagonal vibrational polarizability: 67.0950322 91.6896953 123.5921764 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 -- 53.4172 104.3528 163.9018 Red. masses -- 4.1753 3.7810 2.2658 Frc consts -- 0.0070 0.0243 0.0359 IR Inten -- 10.2128 19.9256 39.1194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 -0.01 -0.20 0.21 -0.05 -0.02 -0.14 2 16 -0.01 -0.05 0.09 0.01 0.14 -0.05 0.01 0.04 0.08 3 1 -0.11 -0.37 0.28 0.06 0.05 -0.04 -0.07 0.81 -0.22 4 6 -0.01 0.06 -0.11 0.02 -0.08 0.06 -0.03 -0.09 -0.11 5 6 0.00 0.01 0.00 0.03 0.01 -0.02 0.03 -0.01 0.00 6 8 -0.11 -0.04 -0.15 0.09 0.00 -0.15 0.10 0.02 0.08 7 8 0.14 0.04 0.29 -0.01 0.09 0.08 0.01 0.03 0.06 8 7 0.04 0.05 -0.19 -0.12 -0.11 -0.04 -0.07 -0.08 -0.06 9 1 0.18 0.04 0.12 -0.09 -0.02 0.05 -0.07 -0.03 -0.04 10 1 0.29 -0.01 -0.48 -0.07 -0.25 -0.15 -0.09 -0.08 -0.04 11 1 -0.27 0.10 -0.27 -0.29 -0.05 -0.10 -0.09 -0.11 -0.04 12 1 -0.03 0.15 -0.10 0.11 0.00 0.08 -0.06 -0.13 -0.12 13 1 0.03 0.03 -0.03 -0.14 -0.17 0.50 -0.08 -0.05 -0.26 14 1 -0.11 0.01 -0.05 0.07 -0.50 0.17 -0.13 0.09 -0.14 4 5 6 A A A Frequencies -- 175.0419 235.4964 309.6152 Red. masses -- 1.4927 8.1711 1.1366 Frc consts -- 0.0269 0.2670 0.0642 IR Inten -- 42.5235 7.0899 1.4391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.10 0.17 -0.07 -0.09 -0.01 0.00 0.00 2 16 0.03 0.06 0.01 0.34 0.02 0.03 -0.02 0.00 0.00 3 1 -0.18 -0.78 0.50 0.10 0.19 0.09 -0.02 -0.10 0.04 4 6 -0.03 -0.06 -0.04 -0.04 0.03 0.03 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.14 0.04 0.05 0.02 0.00 0.01 6 8 0.06 0.01 0.05 -0.34 -0.03 -0.03 0.01 -0.01 -0.03 7 8 -0.03 0.02 0.00 -0.09 -0.04 0.01 0.03 0.01 0.06 8 7 -0.03 -0.04 0.03 -0.24 0.02 -0.02 -0.01 -0.01 -0.05 9 1 -0.01 -0.03 0.06 -0.37 0.16 -0.18 -0.20 -0.08 -0.50 10 1 0.00 -0.01 0.01 -0.43 -0.07 0.14 -0.41 0.07 0.42 11 1 -0.05 -0.08 0.05 -0.13 0.03 -0.01 0.58 0.00 0.03 12 1 -0.06 -0.11 -0.06 -0.15 0.02 0.01 -0.01 0.01 0.00 13 1 -0.06 -0.02 -0.14 0.23 -0.06 -0.08 -0.01 0.00 0.02 14 1 -0.03 0.05 -0.09 0.23 -0.03 -0.08 -0.01 -0.01 0.00 7 8 9 A A A Frequencies -- 354.0034 409.5832 530.4214 Red. masses -- 3.9056 2.6297 4.6398 Frc consts -- 0.2884 0.2599 0.7691 IR Inten -- 71.4650 16.8185 43.6221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 0.06 0.19 0.01 -0.05 -0.03 0.00 2 16 -0.06 0.01 0.00 -0.03 0.01 0.00 0.05 -0.01 0.00 3 1 -0.03 -0.11 0.03 0.09 -0.11 -0.02 -0.08 0.08 0.03 4 6 0.08 0.00 -0.12 0.04 0.02 0.16 -0.12 0.13 -0.10 5 6 0.12 0.04 -0.11 0.07 -0.05 0.07 -0.02 -0.15 0.02 6 8 -0.09 0.01 0.08 0.09 -0.07 -0.05 0.24 -0.13 -0.04 7 8 0.28 -0.09 -0.04 0.01 -0.06 -0.02 -0.09 -0.12 0.05 8 7 -0.19 0.06 0.11 -0.16 -0.03 -0.08 -0.09 0.29 0.03 9 1 -0.34 0.49 0.12 -0.22 0.10 -0.08 -0.11 0.30 0.07 10 1 -0.26 0.02 0.16 -0.19 -0.31 -0.16 -0.08 0.42 0.07 11 1 -0.34 -0.11 0.22 -0.32 0.14 -0.21 -0.06 0.14 0.14 12 1 0.22 -0.09 -0.11 0.01 0.09 0.16 -0.24 0.21 -0.11 13 1 -0.02 -0.01 0.15 0.04 0.12 -0.34 0.06 0.05 0.34 14 1 -0.09 -0.18 -0.02 0.11 0.52 0.07 -0.07 -0.36 -0.05 10 11 12 A A A Frequencies -- 640.6964 692.8604 803.9520 Red. masses -- 4.1721 7.0982 6.2134 Frc consts -- 1.0090 2.0076 2.3661 IR Inten -- 7.6235 26.2162 12.7452 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.18 -0.15 0.41 -0.12 -0.16 -0.30 0.09 0.05 2 16 -0.04 0.02 0.02 -0.17 0.05 0.05 0.07 -0.03 -0.02 3 1 -0.43 0.15 0.17 -0.20 0.04 0.07 0.31 -0.10 -0.12 4 6 -0.15 0.02 0.14 0.27 0.01 -0.11 0.06 -0.05 -0.09 5 6 0.09 0.13 0.28 0.10 -0.05 0.12 0.34 0.00 0.28 6 8 0.00 0.07 -0.12 -0.08 -0.16 0.02 -0.12 -0.20 0.00 7 8 0.13 -0.09 -0.12 -0.21 0.12 0.00 -0.05 0.21 -0.12 8 7 0.01 0.02 0.02 0.02 0.09 -0.01 0.01 0.02 -0.01 9 1 0.05 -0.10 0.03 -0.05 0.30 -0.02 -0.02 0.10 0.01 10 1 0.10 0.07 -0.06 -0.09 -0.05 0.05 0.01 0.07 0.01 11 1 0.05 0.12 -0.05 -0.13 -0.06 0.07 -0.03 -0.07 0.05 12 1 -0.58 0.08 0.08 0.10 -0.03 -0.14 -0.19 0.02 -0.11 13 1 0.01 -0.16 -0.05 0.32 -0.08 0.09 -0.41 0.08 0.11 14 1 0.10 -0.20 -0.15 0.31 -0.29 -0.20 -0.43 -0.10 0.00 13 14 15 A A A Frequencies -- 824.7832 865.2732 911.7006 Red. masses -- 2.3844 1.9955 1.8863 Frc consts -- 0.9557 0.8803 0.9238 IR Inten -- 30.3986 52.7053 95.7207 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.15 0.00 -0.03 -0.11 0.04 0.11 -0.05 0.02 2 16 -0.01 0.00 0.02 -0.01 0.02 0.01 -0.02 0.03 0.03 3 1 0.51 -0.16 -0.19 0.57 -0.20 -0.21 0.65 -0.19 -0.25 4 6 0.00 0.07 -0.15 0.10 -0.11 -0.04 -0.18 0.01 0.00 5 6 -0.06 0.05 0.13 -0.07 0.05 0.10 0.07 -0.04 -0.07 6 8 0.03 0.06 -0.05 0.01 0.06 -0.04 -0.01 -0.05 0.03 7 8 -0.02 -0.09 0.00 -0.03 -0.08 0.01 0.04 0.07 -0.02 8 7 -0.01 -0.15 0.01 0.02 0.10 -0.03 -0.05 -0.01 0.00 9 1 -0.01 0.01 0.04 -0.01 0.18 0.00 0.08 -0.27 0.10 10 1 -0.03 -0.10 0.06 -0.02 0.15 0.02 0.13 0.33 -0.06 11 1 -0.07 -0.30 0.11 -0.02 -0.03 0.06 0.14 -0.04 0.04 12 1 -0.20 -0.06 -0.19 0.15 -0.01 -0.02 -0.29 0.04 -0.02 13 1 0.05 0.23 0.44 -0.06 -0.21 -0.45 0.19 -0.06 -0.13 14 1 -0.04 -0.32 -0.09 -0.21 0.34 0.09 0.01 0.15 0.04 16 17 18 A A A Frequencies -- 970.9121 1062.0045 1114.9309 Red. masses -- 1.5488 1.8090 1.3036 Frc consts -- 0.8602 1.2021 0.9547 IR Inten -- 22.4745 21.6278 97.8673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.12 -0.06 -0.11 -0.05 -0.02 -0.03 -0.05 2 16 -0.01 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.01 3 1 0.42 -0.12 -0.16 0.24 -0.09 -0.09 0.14 -0.05 -0.05 4 6 0.02 -0.10 0.09 0.02 0.19 0.01 -0.01 0.04 0.08 5 6 -0.02 -0.01 -0.05 -0.01 -0.01 -0.02 -0.01 -0.01 -0.05 6 8 0.00 0.01 0.01 0.01 -0.03 0.01 0.00 -0.01 0.01 7 8 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.02 0.00 8 7 0.01 0.08 0.02 0.04 -0.05 0.08 0.08 -0.03 -0.05 9 1 -0.04 -0.03 -0.11 -0.05 0.02 -0.14 -0.05 0.48 0.02 10 1 -0.02 -0.24 -0.07 -0.11 -0.57 0.04 -0.16 -0.04 0.20 11 1 0.01 0.40 -0.20 -0.09 0.30 -0.18 -0.23 -0.45 0.20 12 1 -0.12 -0.24 0.05 0.00 0.06 -0.02 -0.26 0.38 0.09 13 1 -0.33 0.07 0.27 0.32 -0.08 -0.17 -0.29 -0.06 -0.04 14 1 0.12 -0.39 -0.17 -0.45 0.01 -0.09 0.20 -0.02 -0.02 19 20 21 A A A Frequencies -- 1149.6601 1245.5201 1269.4244 Red. masses -- 1.4505 1.4716 1.3285 Frc consts -- 1.1296 1.3450 1.2613 IR Inten -- 38.4519 25.7028 21.1064 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.08 0.02 0.01 -0.01 0.08 -0.01 0.09 2 16 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 3 1 -0.13 0.04 0.05 -0.07 0.02 0.02 -0.11 0.03 0.04 4 6 -0.06 -0.13 -0.02 0.15 0.01 0.09 0.00 0.02 -0.10 5 6 0.00 0.01 -0.02 -0.01 -0.02 -0.05 0.01 -0.01 -0.01 6 8 -0.01 0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.00 7 8 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 8 7 0.08 0.04 -0.02 -0.06 -0.02 -0.02 0.01 0.00 0.06 9 1 -0.08 0.33 -0.10 0.03 -0.13 0.12 -0.03 -0.06 -0.09 10 1 -0.13 -0.28 0.08 0.13 0.32 -0.09 0.00 -0.24 -0.02 11 1 -0.17 0.02 -0.03 0.15 -0.10 0.06 0.01 0.25 -0.11 12 1 -0.51 -0.23 -0.09 -0.54 0.11 0.00 -0.46 0.08 -0.17 13 1 0.53 0.10 0.06 -0.02 0.01 0.03 -0.68 -0.15 -0.18 14 1 -0.25 0.07 0.06 -0.66 -0.11 -0.11 0.07 0.17 0.11 22 23 24 A A A Frequencies -- 1321.0228 1340.5681 1406.5653 Red. masses -- 1.3354 3.9544 1.4501 Frc consts -- 1.3731 4.1870 1.6904 IR Inten -- 52.9804 348.8198 25.3872 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.00 0.02 0.00 -0.02 0.07 0.04 -0.01 2 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.05 0.01 0.02 0.06 -0.01 -0.03 -0.04 0.01 0.01 4 6 -0.10 0.04 0.04 -0.09 -0.04 0.00 -0.05 -0.11 -0.03 5 6 0.02 0.00 0.01 0.33 0.00 -0.10 -0.08 0.02 0.03 6 8 0.00 0.00 0.00 -0.06 0.16 -0.02 0.01 -0.04 0.00 7 8 0.00 0.00 0.00 -0.18 -0.16 0.10 0.04 0.04 -0.02 8 7 0.03 0.03 -0.04 0.03 -0.07 0.04 0.00 -0.02 0.05 9 1 0.07 0.02 0.01 -0.28 0.46 -0.08 -0.09 0.08 -0.06 10 1 -0.13 -0.05 0.10 0.25 0.18 -0.11 0.06 -0.03 -0.01 11 1 -0.15 -0.18 0.08 0.16 0.27 -0.18 0.03 0.16 -0.07 12 1 0.37 -0.43 0.06 0.24 0.36 0.10 0.27 0.81 0.13 13 1 -0.41 -0.05 0.02 0.02 0.01 0.02 -0.04 0.04 0.05 14 1 -0.61 -0.03 -0.08 -0.13 -0.07 -0.05 -0.37 -0.10 -0.09 25 26 27 A A A Frequencies -- 1433.5215 1507.7525 1660.3104 Red. masses -- 1.2928 1.0879 1.0604 Frc consts -- 1.5653 1.4571 1.7223 IR Inten -- 560.6690 12.1355 33.9585 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.06 0.06 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 -0.01 0.03 0.02 -0.01 0.01 0.01 0.01 0.00 -0.01 5 6 -0.07 0.05 0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 6 8 0.02 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 7 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 7 0.00 -0.08 0.01 0.00 0.00 0.00 0.01 -0.05 -0.04 9 1 -0.27 0.62 -0.08 -0.03 0.07 -0.01 0.25 0.08 0.52 10 1 0.30 0.36 -0.15 0.04 0.02 -0.03 -0.35 0.25 0.46 11 1 0.21 0.23 -0.18 0.04 -0.02 0.01 -0.09 0.39 -0.33 12 1 0.01 -0.34 -0.03 0.01 -0.06 0.00 -0.01 0.01 -0.01 13 1 -0.09 -0.01 0.06 0.07 -0.09 -0.69 0.00 0.00 -0.03 14 1 0.00 0.10 0.02 0.07 -0.69 -0.07 0.01 -0.03 0.00 28 29 30 A A A Frequencies -- 1681.1004 1773.5685 2705.0993 Red. masses -- 1.0603 7.1211 1.0387 Frc consts -- 1.7654 13.1975 4.4783 IR Inten -- 33.8136 440.8741 13.1308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 3 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.45 0.36 0.81 4 6 -0.02 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.03 -0.01 0.06 0.60 -0.16 0.00 0.00 0.00 6 8 0.00 -0.01 0.00 0.06 -0.28 0.05 0.00 0.00 0.00 7 8 -0.01 -0.01 0.00 -0.09 -0.14 0.07 0.00 0.00 0.00 8 7 -0.04 0.02 -0.03 0.02 0.01 -0.01 0.00 0.00 0.00 9 1 0.13 0.23 0.51 0.15 -0.55 0.04 0.00 0.00 0.00 10 1 -0.06 -0.46 -0.18 -0.15 0.04 0.19 0.00 0.00 0.00 11 1 0.63 -0.08 0.13 -0.26 -0.01 -0.03 0.00 0.00 0.00 12 1 0.02 0.02 0.00 -0.11 0.09 -0.01 0.00 0.00 0.00 13 1 -0.02 0.00 0.02 -0.04 0.01 -0.02 0.00 0.00 0.00 14 1 -0.01 0.03 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 2866.7499 3099.3254 3134.5792 Red. masses -- 1.0704 1.0638 1.0858 Frc consts -- 5.1828 6.0205 6.2860 IR Inten -- 556.0006 11.7930 9.7505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 -0.07 0.00 -0.01 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 -0.08 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.06 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.85 0.30 -0.41 0.00 0.00 0.00 -0.02 -0.01 0.01 10 1 -0.02 0.02 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 -0.01 0.01 0.03 0.02 0.02 -0.14 -0.14 -0.11 0.96 13 1 0.00 0.00 0.00 -0.05 0.42 -0.10 -0.03 0.18 -0.04 14 1 0.00 0.00 0.00 -0.10 -0.15 0.87 -0.01 -0.01 0.08 34 35 36 A A A Frequencies -- 3174.8673 3465.0826 3537.7140 Red. masses -- 1.1039 1.0567 1.0933 Frc consts -- 6.5561 7.4753 8.0621 IR Inten -- 2.8982 78.7393 117.2449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.05 0.04 -0.01 0.02 0.02 0.07 9 1 0.00 0.00 0.00 0.03 0.02 -0.02 0.01 0.01 0.00 10 1 0.00 0.00 0.00 0.59 -0.21 0.56 -0.37 0.14 -0.34 11 1 0.00 0.00 0.00 0.05 -0.29 -0.44 0.10 -0.47 -0.70 12 1 -0.02 -0.01 0.13 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.11 -0.86 0.17 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 -0.06 0.43 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 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 -- 415.462891 1532.160549 1842.790122 X 0.999836 0.014171 0.011262 Y -0.014445 0.999590 0.024718 Z -0.010908 -0.024877 0.999631 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20848 0.05653 0.04700 Rotational constants (GHZ): 4.34393 1.17791 0.97935 Zero-point vibrational energy 287076.1 (Joules/Mol) 68.61284 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.86 150.14 235.82 251.85 338.83 (Kelvin) 445.47 509.33 589.30 763.16 921.82 996.87 1156.71 1186.68 1244.93 1311.73 1396.92 1527.99 1604.13 1654.10 1792.02 1826.42 1900.65 1928.78 2023.73 2062.52 2169.32 2388.81 2418.73 2551.77 3892.03 4124.61 4459.23 4509.95 4567.92 4985.47 5089.98 Zero-point correction= 0.109342 (Hartree/Particle) Thermal correction to Energy= 0.117425 Thermal correction to Enthalpy= 0.118370 Thermal correction to Gibbs Free Energy= 0.075849 Sum of electronic and zero-point Energies= -721.820805 Sum of electronic and thermal Energies= -721.812721 Sum of electronic and thermal Enthalpies= -721.811777 Sum of electronic and thermal Free Energies= -721.854297 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.686 27.585 89.491 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.287 Rotational 0.889 2.981 28.552 Vibrational 71.908 21.623 20.652 Vibration 1 0.596 1.976 4.687 Vibration 2 0.605 1.946 3.371 Vibration 3 0.623 1.887 2.504 Vibration 4 0.627 1.873 2.381 Vibration 5 0.655 1.786 1.837 Vibration 6 0.699 1.655 1.364 Vibration 7 0.730 1.567 1.148 Vibration 8 0.774 1.449 0.928 Vibration 9 0.885 1.183 0.586 Q Log10(Q) Ln(Q) Total Bot 0.129339D-34 -34.888271 -80.333213 Total V=0 0.254231D+16 15.405228 35.471848 Vib (Bot) 0.637509D-48 -48.195513 -110.974271 Vib (Bot) 1 0.386865D+01 0.587559 1.352905 Vib (Bot) 2 0.196498D+01 0.293359 0.675484 Vib (Bot) 3 0.123196D+01 0.090596 0.208606 Vib (Bot) 4 0.114938D+01 0.060464 0.139224 Vib (Bot) 5 0.834323D+00 -0.078666 -0.181135 Vib (Bot) 6 0.610872D+00 -0.214050 -0.492869 Vib (Bot) 7 0.519821D+00 -0.284146 -0.654271 Vib (Bot) 8 0.432091D+00 -0.364424 -0.839118 Vib (Bot) 9 0.301395D+00 -0.520864 -1.199334 Vib (V=0) 0.125310D+03 2.097986 4.830791 Vib (V=0) 1 0.440082D+01 0.643534 1.481792 Vib (V=0) 2 0.252760D+01 0.402708 0.927270 Vib (V=0) 3 0.182956D+01 0.262346 0.604074 Vib (V=0) 4 0.175343D+01 0.243888 0.561572 Vib (V=0) 5 0.147267D+01 0.168107 0.387080 Vib (V=0) 6 0.128941D+01 0.110390 0.254183 Vib (V=0) 7 0.122126D+01 0.086808 0.199882 Vib (V=0) 8 0.116084D+01 0.064771 0.149140 Vib (V=0) 9 0.108381D+01 0.034955 0.080486 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.523287D+08 7.718740 17.773055 Rotational 0.387706D+06 5.588503 12.868003 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008973 -0.000007654 -0.000033728 2 16 0.000018351 -0.000025526 0.000011285 3 1 0.000010289 -0.000045520 -0.000022781 4 6 -0.000013066 -0.000000308 0.000043918 5 6 0.000067572 0.000104201 -0.000074155 6 8 -0.000040219 -0.000055913 0.000045780 7 8 -0.000016823 0.000012426 0.000035615 8 7 -0.000025048 0.000006482 0.000059787 9 1 -0.000050799 -0.000003331 -0.000074110 10 1 -0.000037734 0.000021336 0.000001548 11 1 0.000022178 0.000024489 0.000018444 12 1 0.000031090 0.000020332 -0.000000807 13 1 0.000025878 -0.000017018 0.000002647 14 1 -0.000000643 -0.000033995 -0.000013443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104201 RMS 0.000036509 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088797 RMS 0.000020880 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 --- 0.00059 0.00211 0.00445 0.01033 0.03690 Eigenvalues --- 0.04008 0.04496 0.04577 0.05030 0.05659 Eigenvalues --- 0.06178 0.08303 0.08901 0.11117 0.12156 Eigenvalues --- 0.14057 0.14430 0.15086 0.16218 0.17234 Eigenvalues --- 0.18794 0.21886 0.22805 0.24097 0.27072 Eigenvalues --- 0.28376 0.30780 0.34355 0.34806 0.35518 Eigenvalues --- 0.38203 0.43389 0.44207 0.48628 0.63698 Eigenvalues --- 0.78127 Angle between quadratic step and forces= 70.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048927 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50010 0.00000 0.00000 0.00007 0.00007 3.50017 R2 2.87665 0.00000 0.00000 -0.00001 -0.00001 2.87664 R3 2.06003 0.00001 0.00000 0.00001 0.00001 2.06004 R4 2.06690 0.00001 0.00000 0.00003 0.00003 2.06693 R5 2.54792 -0.00001 0.00000 -0.00002 -0.00002 2.54791 R6 2.98566 0.00000 0.00000 0.00013 0.00013 2.98580 R7 2.85194 0.00003 0.00000 0.00002 0.00002 2.85196 R8 2.06314 0.00000 0.00000 -0.00001 -0.00001 2.06313 R9 2.34511 -0.00009 0.00000 -0.00019 -0.00019 2.34492 R10 2.39188 0.00000 0.00000 0.00010 0.00010 2.39197 R11 2.01107 0.00008 0.00000 0.00049 0.00049 2.01157 R12 1.93533 -0.00002 0.00000 -0.00005 -0.00005 1.93528 R13 1.93171 -0.00002 0.00000 -0.00005 -0.00005 1.93166 A1 1.94098 0.00000 0.00000 0.00002 0.00002 1.94100 A2 1.92509 -0.00001 0.00000 -0.00011 -0.00011 1.92498 A3 1.89982 0.00000 0.00000 -0.00002 -0.00002 1.89980 A4 1.87172 0.00001 0.00000 0.00006 0.00006 1.87178 A5 1.92963 0.00000 0.00000 0.00002 0.00002 1.92965 A6 1.89614 0.00000 0.00000 0.00003 0.00003 1.89617 A7 1.69064 -0.00003 0.00000 -0.00017 -0.00017 1.69047 A8 1.93385 -0.00002 0.00000 -0.00024 -0.00024 1.93361 A9 1.95977 0.00003 0.00000 0.00022 0.00022 1.95999 A10 1.93536 -0.00001 0.00000 0.00000 0.00000 1.93536 A11 1.83853 -0.00001 0.00000 -0.00012 -0.00012 1.83841 A12 1.90798 0.00001 0.00000 0.00000 0.00000 1.90798 A13 1.88504 -0.00001 0.00000 0.00014 0.00014 1.88517 A14 2.02094 0.00003 0.00000 0.00022 0.00022 2.02116 A15 1.98778 -0.00006 0.00000 -0.00025 -0.00025 1.98753 A16 2.27443 0.00002 0.00000 0.00003 0.00003 2.27446 A17 1.74934 -0.00001 0.00000 -0.00032 -0.00032 1.74902 A18 1.98575 0.00001 0.00000 0.00000 0.00000 1.98575 A19 1.98029 0.00000 0.00000 0.00000 0.00000 1.98029 A20 1.94909 0.00001 0.00000 0.00006 0.00006 1.94915 A21 1.91761 0.00001 0.00000 0.00042 0.00042 1.91802 A22 1.88012 -0.00001 0.00000 -0.00013 -0.00013 1.87998 D1 2.82769 0.00000 0.00000 0.00092 0.00092 2.82861 D2 -1.38114 0.00000 0.00000 0.00094 0.00094 -1.38020 D3 0.69764 0.00000 0.00000 0.00090 0.00090 0.69854 D4 3.10334 0.00000 0.00000 0.00042 0.00042 3.10376 D5 -1.12932 0.00000 0.00000 0.00025 0.00025 -1.12907 D6 0.98127 0.00001 0.00000 0.00057 0.00057 0.98184 D7 0.99726 0.00001 0.00000 0.00050 0.00050 0.99776 D8 3.04779 0.00000 0.00000 0.00033 0.00033 3.04812 D9 -1.12481 0.00001 0.00000 0.00066 0.00066 -1.12415 D10 -1.06719 0.00000 0.00000 0.00042 0.00042 -1.06677 D11 0.98334 -0.00001 0.00000 0.00025 0.00025 0.98359 D12 3.09393 0.00001 0.00000 0.00058 0.00058 3.09450 D13 -1.03914 0.00000 0.00000 -0.00036 -0.00036 -1.03950 D14 2.09370 0.00000 0.00000 -0.00035 -0.00035 2.09335 D15 3.12068 -0.00002 0.00000 -0.00042 -0.00042 3.12026 D16 -0.02967 -0.00002 0.00000 -0.00041 -0.00041 -0.03008 D17 1.09894 -0.00001 0.00000 -0.00051 -0.00051 1.09843 D18 -2.05140 -0.00001 0.00000 -0.00050 -0.00050 -2.05191 D19 -2.04740 0.00000 0.00000 -0.00040 -0.00040 -2.04781 D20 0.03503 0.00001 0.00000 -0.00053 -0.00053 0.03451 D21 2.19278 0.00000 0.00000 -0.00070 -0.00070 2.19208 D22 0.05906 -0.00001 0.00000 -0.00065 -0.00065 0.05841 D23 2.14149 0.00000 0.00000 -0.00077 -0.00077 2.14072 D24 -1.98394 -0.00002 0.00000 -0.00095 -0.00095 -1.98489 D25 2.09648 -0.00001 0.00000 -0.00064 -0.00064 2.09584 D26 -2.10427 0.00000 0.00000 -0.00076 -0.00076 -2.10503 D27 0.05348 -0.00001 0.00000 -0.00094 -0.00094 0.05254 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001212 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-9.064949D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8522 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5223 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3483 -DE/DX = 0.0 ! ! R6 R(4,5) 1.5799 -DE/DX = 0.0 ! ! R7 R(4,8) 1.5092 -DE/DX = 0.0 ! ! R8 R(4,12) 1.0918 -DE/DX = 0.0 ! ! R9 R(5,6) 1.241 -DE/DX = -0.0001 ! ! R10 R(5,7) 1.2657 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0642 -DE/DX = 0.0001 ! ! R12 R(8,10) 1.0241 -DE/DX = 0.0 ! ! R13 R(8,11) 1.0222 -DE/DX = 0.0 ! ! A1 A(2,1,4) 111.21 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.2996 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.8516 -DE/DX = 0.0 ! ! A4 A(4,1,13) 107.2416 -DE/DX = 0.0 ! ! A5 A(4,1,14) 110.5597 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.6411 -DE/DX = 0.0 ! ! A7 A(1,2,3) 96.8668 -DE/DX = 0.0 ! ! A8 A(1,4,5) 110.8015 -DE/DX = 0.0 ! ! A9 A(1,4,8) 112.2863 -DE/DX = 0.0 ! ! A10 A(1,4,12) 110.8882 -DE/DX = 0.0 ! ! A11 A(5,4,8) 105.3402 -DE/DX = 0.0 ! ! A12 A(5,4,12) 109.3192 -DE/DX = 0.0 ! ! A13 A(8,4,12) 108.0047 -DE/DX = 0.0 ! ! A14 A(4,5,6) 115.7912 -DE/DX = 0.0 ! ! A15 A(4,5,7) 113.8913 -DE/DX = -0.0001 ! ! A16 A(6,5,7) 130.3152 -DE/DX = 0.0 ! ! A17 A(4,8,9) 100.23 -DE/DX = 0.0 ! ! A18 A(4,8,10) 113.7753 -DE/DX = 0.0 ! ! A19 A(4,8,11) 113.4622 -DE/DX = 0.0 ! ! A20 A(9,8,10) 111.6745 -DE/DX = 0.0 ! ! A21 A(9,8,11) 109.8708 -DE/DX = 0.0 ! ! A22 A(10,8,11) 107.7227 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 162.0147 -DE/DX = 0.0 ! ! D2 D(13,1,2,3) -79.1338 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 39.9718 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 177.8082 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -64.705 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) 56.2227 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) 57.1388 -DE/DX = 0.0 ! ! D8 D(13,1,4,8) 174.6255 -DE/DX = 0.0 ! ! D9 D(13,1,4,12) -64.4468 -DE/DX = 0.0 ! ! D10 D(14,1,4,5) -61.1456 -DE/DX = 0.0 ! ! D11 D(14,1,4,8) 56.3412 -DE/DX = 0.0 ! ! D12 D(14,1,4,12) 177.2689 -DE/DX = 0.0 ! ! D13 D(1,4,5,6) -59.5383 -DE/DX = 0.0 ! ! D14 D(1,4,5,7) 119.9601 -DE/DX = 0.0 ! ! D15 D(8,4,5,6) 178.8016 -DE/DX = 0.0 ! ! D16 D(8,4,5,7) -1.7 -DE/DX = 0.0 ! ! D17 D(12,4,5,6) 62.9648 -DE/DX = 0.0 ! ! D18 D(12,4,5,7) -117.5368 -DE/DX = 0.0 ! ! D19 D(1,4,8,9) -117.3076 -DE/DX = 0.0 ! ! D20 D(1,4,8,10) 2.0072 -DE/DX = 0.0 ! ! D21 D(1,4,8,11) 125.6372 -DE/DX = 0.0 ! ! D22 D(5,4,8,9) 3.3837 -DE/DX = 0.0 ! ! D23 D(5,4,8,10) 122.6985 -DE/DX = 0.0 ! ! D24 D(5,4,8,11) -113.6715 -DE/DX = 0.0 ! ! D25 D(12,4,8,9) 120.1193 -DE/DX = 0.0 ! ! D26 D(12,4,8,10) -120.5659 -DE/DX = 0.0 ! ! D27 D(12,4,8,11) 3.0641 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C3H7N1O2S1\BESSELMAN\20-May- 2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C3H7O2NS L-Cysteine\\0,1\C,0.0506334212,-0.0579607877,-0.02701 71655\S,0.1699212133,0.1438578106,1.8102607445\H,1.4501062893,-0.26075 29527,1.9341008023\C,-1.401030407,-0.1053525052,-0.4827584811\C,-1.491 7635993,-0.2213439219,-2.0558257481\O,-0.966564395,0.7025971275,-2.696 5471595\O,-2.0884894098,-1.2620183194,-2.4595367776\N,-2.128771451,-1. 315627533,0.0494573133\H,-2.3676254644,-1.8088528407,-0.8628072349\H,- 1.5565716218,-1.9060190439,0.6600906346\H,-2.9869096685,-1.084936898,0 .5547384538\H,-1.9413512415,0.7847166679,-0.1544551244\H,0.5202799822, 0.786580954,-0.5315401123\H,0.5742624199,-0.9734853736,-0.3167248156\\ Version=EM64L-G09RevD.01\State=1-A\HF=-721.9301464\RMSD=2.961e-09\RMSF =3.651e-05\ZeroPoint=0.1093415\Thermal=0.1174254\Dipole=-0.3583345,-1. 5510436,3.6348717\DipoleDeriv=0.0844793,0.0146529,0.3674343,-0.0130251 ,0.0555358,0.085811,0.1299046,0.0747384,0.6364251,-0.0583918,-0.146749 9,-0.194617,-0.1264683,-0.2756501,0.0398919,-0.1416698,0.0427004,-0.23 74507,-0.0942075,0.0722845,-0.0602372,0.0849251,0.1529359,-0.028792,0. 0495659,-0.0706229,-0.0307944,0.4142062,0.1393303,-0.0942879,0.1616441 ,0.4956573,-0.1963404,-0.2970549,-0.1967186,-0.4135653,0.6550113,0.831 3971,-0.1627989,0.8681013,1.6926359,-0.1825997,0.2147422,-0.0122237,1. 9337883,-0.7430677,-0.3761301,0.1538462,-0.3703899,-1.2025954,0.334923 3,0.1577714,0.4247954,-1.2220553,-0.8019887,-0.4817014,-0.02608,-0.557 9539,-1.3469856,-0.0630664,-0.2550021,-0.273646,-1.2317307,-0.3960483, -0.163793,-0.0641171,-0.1734738,-0.4110931,-0.0665288,0.1224185,0.1898 293,-0.7570161,0.2435188,0.0339381,0.0296127,0.0478645,0.2982917,0.071 438,-0.1017255,-0.1874829,0.9145276,0.2809334,0.0363046,0.0337274,0.03 06241,0.3176457,0.0264559,0.0571346,0.0485075,0.2730128,0.3106468,0.00 53793,-0.006417,-0.0157348,0.2338416,0.0071352,-0.0062764,0.0251223,0. 2745802,-0.004007,0.0368131,0.0399648,0.0158653,-0.0294274,0.0091161,0 .0716256,-0.0321742,0.0692914,0.071879,-0.0367681,0.0103553,-0.0460596 ,0.0437157,0.0146139,0.0258526,0.0533468,-0.0846738,0.0370362,0.035042 5,-0.0263857,0.094081,-0.024508,-0.052058,-0.0272865,-0.0861718,-0.124 3391\Polar=67.6182591,8.4901203,66.8752915,7.1388679,-1.5533413,86.384 6539\PG=C01 [X(C3H7N1O2S1)]\NImag=0\\0.48201189,-0.01502353,0.59436084 ,-0.05276561,-0.03749673,0.36579920,-0.04543027,0.00466532,-0.00188066 ,0.29024895,0.01167695,-0.03535611,-0.00766366,-0.08595678,0.05309152, 0.02924383,-0.01478433,-0.11784762,0.01088038,0.01721055,0.19609480,-0 .00141871,0.00078974,0.00190746,-0.24384785,0.07683389,-0.02325017,0.2 4392217,-0.00389502,0.00100795,-0.00103315,0.08200053,-0.02794337,0.00 503023,-0.07723247,0.02641428,-0.02580830,0.00665038,-0.00243628,0.003 63486,-0.00378408,-0.02306819,0.02225946,-0.00259745,0.03078739,-0.183 34724,0.01298793,-0.04033765,-0.00267381,-0.00236710,-0.00740615,0.000 38458,-0.00090889,0.00120088,0.49880920,0.00154754,-0.08058420,0.00091 258,-0.00264388,0.00014492,-0.00195131,-0.00041621,-0.00061858,0.00015 427,-0.06139913,0.55179954,-0.02212778,0.00287287,-0.07581721,-0.02933 921,0.00142544,-0.01394653,-0.00199022,-0.00170032,-0.00865189,-0.0081 0692,0.06216119,0.39879231,0.00030898,-0.00364262,-0.03178105,-0.00525 866,0.00039883,-0.00048072,-0.00035945,-0.00059357,-0.00186873,-0.0822 9569,0.01175141,-0.00793465,0.41881717,0.00158704,-0.00011305,0.000191 22,-0.00023099,-0.00028423,0.00198797,-0.00017307,0.00024991,-0.000192 70,0.01041876,-0.06849078,-0.01823854,0.32900179,0.80211482,-0.0238079 4,-0.00538402,-0.01402789,0.00445220,-0.00030758,0.00218748,0.00163305 ,0.00067796,0.00337291,0.00926114,0.00166989,-0.08809576,-0.04873962,- 0.09451674,0.52572748,-0.00335004,-0.00094369,0.00170343,0.00139557,0. 00036681,-0.00057225,0.00019775,0.00015055,0.00053405,0.01219556,-0.01 102392,0.01051277,-0.16452079,-0.15990271,0.11339401,0.15764472,-0.003 82015,-0.00025400,-0.00170266,0.00058920,0.00017019,-0.00076096,0.0002 9574,0.00014720,0.00041576,-0.00980597,-0.00193597,0.01888007,-0.15938 026,-0.35581960,0.20239446,0.22501527,0.42585147,0.00373082,0.00144507 ,0.00103325,-0.00108891,0.00035023,-0.00036613,-0.00046331,-0.00031545 ,-0.00091811,0.01493611,0.02849415,-0.03107266,0.11233184,0.20027636,- 0.25418634,-0.13450603,-0.24230670,0.26389976,0.00116858,0.00029222,0. 00284154,0.00005926,0.00029679,-0.00037835,-0.00012037,0.00012238,-0.0 0029197,0.01096247,-0.02096862,-0.01239286,-0.16137842,-0.15905959,-0. 06665329,-0.00922036,-0.05560016,0.00350915,0.16072651,0.00416203,0.00 016900,-0.00239845,-0.00175666,0.00068042,-0.00091427,-0.00033612,-0.0 0024470,-0.00114128,-0.02201880,-0.01330607,-0.02014849,-0.15896255,-0 .34651232,-0.11432058,-0.05607455,-0.07489550,0.00580835,0.22908643,0. 42690017,0.00562183,-0.00085022,-0.00240117,-0.00256930,0.00044975,-0. 00033876,-0.00071332,-0.00053211,-0.00147323,-0.01688532,-0.02600614,- 0.03315005,-0.06517399,-0.11172483,-0.16103936,0.01343147,0.02278228,0 .03705912,0.07873763,0.13510497,0.19978642,-0.01864312,-0.03405464,0.0 1879275,0.00021163,-0.00091568,-0.00010631,0.00006740,-0.00014102,0.00 019447,-0.10292636,-0.01473318,0.00391649,-0.00234044,-0.00421526,0.00 470286,0.00167514,-0.00025392,0.00101567,0.00655261,-0.00071570,-0.004 64068,0.68164168,-0.00781037,-0.00790589,0.00356074,0.00000101,-0.0003 6453,0.00063582,0.00022127,0.00018056,0.00021582,-0.00889986,-0.126738 67,0.00778455,-0.00579058,-0.00851334,0.00679941,0.00014920,0.00189221 ,0.00400141,-0.00059155,0.00671060,-0.00727140,-0.12786375,0.51918125, -0.00257832,-0.00622276,0.00074134,-0.00161503,-0.00199925,0.00054295, -0.00028490,-0.00077691,0.00035137,0.01043636,0.01956377,-0.08389058,0 .00852281,0.01508412,-0.02223831,0.00478305,0.00772038,-0.01102302,0.0 1131892,0.02058201,-0.03653413,-0.00796235,-0.02741559,0.67669883,-0.0 0083285,-0.00161392,0.00010216,-0.00013130,-0.00019632,0.00026973,0.00 004102,0.00001503,0.00005000,-0.00697619,-0.01615957,-0.01022859,-0.00 328914,-0.00700897,0.00373334,0.00219903,0.00018074,-0.00137595,-0.009 11912,0.00362489,-0.00438006,-0.07768465,-0.01943688,-0.05048321,0.088 58697,-0.00050392,-0.00183104,0.00018995,0.00057369,0.00019470,0.00043 935,0.00013318,0.00022128,0.00008379,-0.01425155,-0.02697604,-0.016020 23,-0.00680244,-0.01145561,0.00695775,0.00012935,0.00244188,-0.0024860 8,0.00334804,-0.00515184,-0.00748217,-0.01884368,-0.11291748,-0.103379 45,0.03743883,0.14544654,0.00174194,0.00202057,-0.00223860,-0.00069055 ,-0.00005168,-0.00088530,0.00008136,0.00029435,-0.00032570,-0.00853513 ,-0.01215142,0.01334245,0.01997932,0.03402579,0.01336880,-0.00756572,- 0.01265169,-0.00148488,-0.01330353,-0.02502945,0.00621380,-0.04116436, -0.08736369,-0.19569031,0.05012781,0.10641755,0.18768636,0.00104478,-0 .00248457,0.00051932,0.00010179,0.00068192,-0.00016465,0.00006397,0.00 017302,-0.00003131,0.01490904,-0.00766980,0.01133050,-0.00165893,-0.00 299186,-0.00107625,-0.00037923,-0.00005055,0.00198644,0.00057396,0.000 26537,0.00028191,-0.17536268,0.11580953,-0.11260935,-0.00392371,0.0030 1591,-0.00184509,0.18267387,0.00061331,0.00239614,-0.00045268,-0.00003 003,-0.00025919,-0.00035586,0.00030590,0.00057113,-0.00012822,0.014536 16,-0.01560942,0.01339526,-0.00185015,-0.00441541,-0.00155449,-0.00006 846,0.00080288,0.00122545,0.00222061,0.00175177,-0.00296811,0.11791654 ,-0.17168589,0.11930730,-0.01297838,0.01569787,-0.00399300,-0.12269870 ,0.17742324,-0.00119829,-0.00082555,0.00180436,0.00057800,0.00057506,0 .00078062,0.00022837,0.00045932,-0.00011438,-0.00129450,0.00315523,-0. 00562964,-0.00056823,-0.00024805,-0.00140353,0.00054605,0.00082320,-0. 00054676,0.00172145,0.00042929,-0.00172489,-0.11984894,0.12378840,-0.1 8288744,-0.01479287,0.01944189,-0.00979276,0.12227317,-0.13271176,0.18 468855,-0.00091137,-0.00209318,0.00138418,0.00004501,-0.00010292,0.000 13446,0.00014760,0.00022125,-0.00002228,-0.00969561,0.00290799,0.00449 596,-0.00093459,-0.00157092,0.00016420,0.00032576,0.00049269,-0.000295 76,0.00008266,0.00152151,-0.00221474,-0.31344717,0.07588073,0.14571699 ,0.01246237,-0.00217242,-0.00106850,-0.01568428,0.00391207,0.01196756, 0.32570846,-0.00082147,-0.00347241,0.00323706,-0.00027229,0.00003228,- 0.00032962,0.00002295,-0.00001973,-0.00007465,-0.02438447,0.00988785,0 .01364159,-0.00274426,-0.00356747,-0.00141396,0.00050219,-0.00011612,0 .00163140,-0.00011022,0.00185087,-0.00120106,0.07555072,-0.07705050,-0 .03877677,0.01639956,-0.00401692,-0.00365983,0.01715517,-0.00452903,-0 .01377818,-0.07945934,0.08108202,-0.00074040,-0.00051680,0.00032486,-0 .00007422,-0.00006659,0.00014039,0.00004445,0.00005225,-0.00006946,0.0 0351726,-0.00183445,-0.00399145,-0.00000340,-0.00025482,-0.00165307,0. 00035603,0.00062003,-0.00032036,-0.00079444,0.00186208,-0.00144668,0.1 5292543,-0.04129943,-0.14857761,0.02680883,-0.00481747,-0.00856011,-0. 02264626,0.00534244,0.01542446,-0.15924612,0.04107389,0.14768142,-0.01 845072,0.02714837,0.00964069,0.00095990,0.00002845,-0.00011902,0.00028 463,-0.00009440,0.00039021,-0.11783561,0.11655681,0.04322775,0.0034151 0,-0.00363546,-0.00213482,-0.00034535,0.00010417,0.00065950,-0.0007724 0,0.00081222,-0.00041614,0.00515710,-0.02090527,-0.00286615,-0.0006573 8,-0.00182734,0.00087359,-0.00091646,-0.00179885,-0.00038228,0.0018967 8,-0.00085016,-0.00007822,0.13162454,-0.00049092,0.00363836,0.00042152 ,0.00030802,0.00002362,0.00034206,-0.00010919,0.00005567,0.00006952,0. 10891646,-0.22822273,-0.06498006,-0.00052468,-0.00190936,-0.00180265,- 0.00005574,0.00108551,0.00059911,0.00055340,0.00127652,-0.00062707,0.0 0780190,-0.02578371,-0.00465360,-0.00043365,-0.00191314,0.00227341,-0. 00190145,-0.00208385,-0.00093485,0.00060095,-0.00003945,-0.00000815,-0 .11411896,0.25218874,-0.00731872,0.00966434,0.00296536,0.00022289,0.00 080704,0.00118278,0.00016125,-0.00011325,0.00018447,0.04957818,-0.0777 1210,-0.07469272,0.01673851,-0.02608245,-0.00542916,-0.00287236,0.0031 2885,0.00067340,-0.00439290,0.00003896,-0.00414634,-0.00433625,0.01822 575,0.00251499,0.00017713,0.00066544,-0.00243188,0.00100357,0.00236361 ,0.00003187,-0.00081432,0.00001861,0.00135859,-0.04647141,0.06965876,0 .07713692,-0.10212697,-0.09163190,0.05535858,0.00276910,0.00201167,-0. 00432748,0.00008052,0.00037992,0.00002067,-0.01360248,-0.02598656,0.01 241523,-0.00121041,-0.00317440,0.00246707,0.00191893,0.00203470,0.0001 9237,0.00057640,0.00127667,-0.00071887,-0.00728170,-0.00113176,-0.0021 3129,-0.00040751,-0.00026386,0.00152180,-0.00009039,0.00086249,-0.0001 0781,-0.00033936,-0.00119651,-0.00023385,0.00121385,0.00045001,0.00060 536,0.10982696,-0.09526483,-0.22509321,0.09819670,0.00356081,0.0075597 6,-0.00627378,-0.00001488,-0.00040799,0.00049026,-0.00035797,-0.001607 39,-0.00054327,-0.00120494,-0.00161499,0.00128120,0.00171181,0.0005251 3,0.00058963,0.00020545,0.00056796,-0.00024001,0.00032107,0.00172892,0 .00074886,0.00010217,0.00014783,0.00005087,0.00035896,0.00022141,-0.00 033437,-0.00010916,-0.00016564,-0.00017750,-0.00030141,0.00055544,-0.0 0042980,0.10335613,0.23654082,0.05979768,0.10573132,-0.09680080,0.0078 3013,0.01331912,-0.02330616,-0.00008511,-0.00009471,0.00051632,-0.0014 5729,-0.00667418,0.00455963,-0.00060175,-0.00150495,0.00126840,0.00006 573,0.00063954,-0.00193966,-0.00003681,0.00063491,-0.00041633,-0.00333 212,-0.00104782,0.00001880,-0.00003104,-0.00001613,0.00053663,0.000075 78,0.00041911,-0.00035881,-0.00024302,-0.00047015,-0.00015590,0.000063 58,0.00016756,0.00023543,-0.05762515,-0.10438450,0.11028215,-0.1100229 2,0.10560447,0.03451484,0.00155066,-0.00275650,-0.00372331,0.00055673, -0.00019730,-0.00026200,-0.01790788,0.02823712,0.00622154,0.00070526,0 .00095563,0.00260403,0.00026330,0.00019851,-0.00063195,-0.00009179,-0. 00088475,-0.00036042,0.00238056,0.00036827,-0.00024754,-0.00026755,0.0 0002622,-0.00015295,-0.00135175,-0.00094252,0.00087832,0.00034374,0.00 020813,0.00016490,-0.00557400,-0.00099616,-0.00228094,0.00867307,-0.01 236322,-0.00442061,0.12074257,0.10804332,-0.24696237,-0.05596243,-0.00 080795,0.00231003,-0.00027583,-0.00032074,0.00038640,-0.00016143,-0.00 246558,0.00225755,0.00146995,0.00034401,0.00033142,-0.00048066,0.00004 389,0.00010470,0.00068708,0.00020483,0.00020312,0.00056613,0.00014661, 0.00126648,0.00021788,0.00006645,0.00011199,-0.00018178,0.00033706,-0. 00028164,0.00016037,-0.00002923,0.00012425,0.00002454,-0.00111817,0.00 112838,-0.00023375,0.01301340,-0.01895805,-0.00671912,-0.11745789,0.25 797773,0.03620925,-0.06230414,-0.06109881,0.00965941,-0.02026434,-0.02 117031,0.00047162,0.00064925,0.00184479,-0.00490695,0.01021853,0.00224 411,-0.00042034,0.00119762,0.00214834,0.00018977,0.00001744,-0.0008076 0,0.00011546,-0.00050806,-0.00038839,-0.00015666,-0.00061396,-0.000026 88,0.00002270,0.00000581,0.00026151,0.00090222,0.00011097,-0.00027166, 0.00004137,0.00010167,-0.00015507,-0.00238728,-0.00052555,0.00041630,- 0.00743665,0.01102572,0.00556029,-0.03230390,0.06088905,0.07144337\\-0 .00000897,0.00000765,0.00003373,-0.00001835,0.00002553,-0.00001128,-0. 00001029,0.00004552,0.00002278,0.00001307,0.00000031,-0.00004392,-0.00 006757,-0.00010420,0.00007415,0.00004022,0.00005591,-0.00004578,0.0000 1682,-0.00001243,-0.00003561,0.00002505,-0.00000648,-0.00005979,0.0000 5080,0.00000333,0.00007411,0.00003773,-0.00002134,-0.00000155,-0.00002 218,-0.00002449,-0.00001844,-0.00003109,-0.00002033,0.00000081,-0.0000 2588,0.00001702,-0.00000265,0.00000064,0.00003400,0.00001344\\\@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 6 minutes 42.5 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 07:04:43 2019.