Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379135/Gau-7824.inp" -scrdir="/scratch/webmo-13362/379135/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7825. 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. 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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 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ 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=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; ------------------------- HO4S(-1) hydrogen sulfate ------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 S O 1 B1 H 2 B2 1 A1 O 1 B3 2 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 Variables: B1 1.75 B2 1.05 B3 1.75 B4 1.75 B5 1.75 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 D1 -60. D2 180. D3 60. 4 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.75 estimate D2E/DX2 ! ! R2 R(1,4) 1.75 estimate D2E/DX2 ! ! R3 R(1,5) 1.75 estimate D2E/DX2 ! ! R4 R(1,6) 1.75 estimate D2E/DX2 ! ! R5 R(2,3) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.750000 3 1 0 0.989949 0.000000 2.100000 4 8 0 0.824958 1.428869 -0.583333 5 8 0 -1.649916 0.000000 -0.583333 6 8 0 0.824958 -1.428869 -0.583333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.750000 0.000000 3 H 2.321637 1.050000 0.000000 4 O 1.750000 2.857738 3.044531 0.000000 5 O 1.750000 2.857738 3.764195 2.857738 0.000000 6 O 1.750000 2.857738 3.044531 2.857738 2.857738 6 6 O 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry HO4S(1-) Framework group CS[SG(HO2S),X(O2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.042857 0.020203 0.000000 2 8 0 -1.707143 0.020203 0.000000 3 1 0 -2.057143 -0.969746 0.000000 4 8 0 0.626190 -0.804755 1.428869 5 8 0 0.626190 1.670119 0.000000 6 8 0 0.626190 -0.804755 -1.428869 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8689261 3.7159989 3.7159989 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 81 basis functions, 168 primitive gaussians, 81 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 237.5131395578 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 8.85D-03 NBF= 53 28 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 53 28 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. Initial guess 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=8353765. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -699.542393407 A.U. after 16 cycles NFock= 16 Conv=0.91D-08 -V/T= 2.0073 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.93447 -19.04741 -18.95477 -18.94923 -18.94923 Alpha occ. eigenvalues -- -7.95438 -5.92098 -5.91720 -5.91706 -0.87701 Alpha occ. eigenvalues -- -0.76983 -0.70019 -0.69810 -0.48087 -0.34068 Alpha occ. eigenvalues -- -0.27025 -0.24922 -0.21363 -0.17141 -0.11378 Alpha occ. eigenvalues -- -0.09337 -0.09261 -0.07225 -0.06858 -0.05451 Alpha virt. eigenvalues -- 0.11027 0.18447 0.21265 0.22114 0.23273 Alpha virt. eigenvalues -- 0.51241 0.54816 0.54952 0.56413 0.76205 Alpha virt. eigenvalues -- 0.78188 0.88918 0.96061 0.96276 0.98971 Alpha virt. eigenvalues -- 1.07354 1.09427 1.10963 1.12828 1.13361 Alpha virt. eigenvalues -- 1.17119 1.17990 1.20379 1.24732 1.27227 Alpha virt. eigenvalues -- 1.28686 1.34774 1.53472 1.55074 1.56417 Alpha virt. eigenvalues -- 1.82097 1.88427 1.91267 1.93794 1.98527 Alpha virt. eigenvalues -- 2.03180 2.03209 2.03308 2.03485 2.03530 Alpha virt. eigenvalues -- 2.03682 2.13287 2.15968 2.20691 2.20940 Alpha virt. eigenvalues -- 2.22358 2.31220 2.41658 2.58201 2.61704 Alpha virt. eigenvalues -- 2.61787 3.73623 3.77245 3.80633 4.03531 Alpha virt. eigenvalues -- 4.17706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.072288 0.015358 0.014421 0.248396 0.242736 0.248396 2 O 0.015358 8.498876 0.195547 -0.021327 -0.014604 -0.021327 3 H 0.014421 0.195547 0.400154 0.000815 0.000745 0.000815 4 O 0.248396 -0.021327 0.000815 8.463177 -0.026328 -0.026557 5 O 0.242736 -0.014604 0.000745 -0.026328 8.440810 -0.026328 6 O 0.248396 -0.021327 0.000815 -0.026557 -0.026328 8.463177 Mulliken charges: 1 1 S 1.158404 2 O -0.652524 3 H 0.387504 4 O -0.638177 5 O -0.617031 6 O -0.638177 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.158404 2 O -0.265020 4 O -0.638177 5 O -0.617031 6 O -0.638177 Electronic spatial extent (au): = 463.5159 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9554 Y= -1.4973 Z= 0.0000 Tot= 4.2293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8822 YY= -43.5289 ZZ= -45.9588 XY= 3.8241 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5744 YY= -1.0723 ZZ= -3.5022 XY= 3.8241 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.7206 YYY= -8.8315 ZZZ= 0.0000 XYY= -9.5198 XXY= -8.0044 XXZ= 0.0000 XZZ= -5.4200 YZZ= 6.5994 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.3420 YYYY= -191.3656 ZZZZ= -191.4482 XXXY= 14.1615 XXXZ= 0.0000 YYYX= -1.2138 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.6551 XXZZ= -63.3666 YYZZ= -64.0025 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.1216 N-N= 2.375131395578D+02 E-N=-2.142086811240D+03 KE= 6.944518502621D+02 Symmetry A' KE= 5.724841329664D+02 Symmetry A" KE= 1.219677172957D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 16 0.006824456 0.000000000 -0.139842011 2 8 0.037868582 0.000000000 0.001570064 3 1 -0.047376027 0.000000000 -0.028566958 4 8 -0.052656325 -0.093441581 0.054292294 5 8 0.107995639 0.000000000 0.058254316 6 8 -0.052656325 0.093441581 0.054292294 ------------------------------------------------------------------- Cartesian Forces: Max 0.139842011 RMS 0.061490460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121238069 RMS 0.058803151 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30487 R2 0.00000 0.30487 R3 0.00000 0.00000 0.30487 R4 0.00000 0.00000 0.00000 0.30487 R5 0.00000 0.00000 0.00000 0.00000 0.39877 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 D2 D3 A6 0.25000 A7 0.00000 0.16000 D1 0.00000 0.00000 0.00635 D2 0.00000 0.00000 0.00000 0.00635 D3 0.00000 0.00000 0.00000 0.00000 0.00635 ITU= 0 Eigenvalues --- 0.00635 0.15629 0.15629 0.16000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30487 0.30487 0.30487 Eigenvalues --- 0.30487 0.39877 RFO step: Lambda=-1.22339789D-01 EMin= 6.34730108D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.09053703 RMS(Int)= 0.00165415 Iteration 2 RMS(Cart)= 0.00197859 RMS(Int)= 0.00061466 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00061465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061465 ClnCor: largest displacement from symmetrization is 1.51D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30702 -0.02700 0.00000 -0.03518 -0.03518 3.27184 R2 3.30702 -0.11921 0.00000 -0.15537 -0.15537 3.15165 R3 3.30702 -0.12124 0.00000 -0.15801 -0.15801 3.14901 R4 3.30702 -0.11921 0.00000 -0.15537 -0.15537 3.15165 R5 1.98421 -0.05419 0.00000 -0.05790 -0.05790 1.92631 A1 1.91063 -0.02434 0.00000 -0.03639 -0.03727 1.87336 A2 1.91063 -0.03365 0.00000 -0.05035 -0.05133 1.85931 A3 1.91063 -0.02434 0.00000 -0.03639 -0.03727 1.87336 A4 1.91063 0.02891 0.00000 0.04320 0.04213 1.95277 A5 1.91063 0.02451 0.00000 0.03672 0.03583 1.94646 A6 1.91063 0.02891 0.00000 0.04320 0.04213 1.95277 A7 1.91063 -0.02210 0.00000 -0.04358 -0.04358 1.86705 D1 -1.04720 -0.00010 0.00000 -0.00020 -0.00004 -1.04724 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 0.00010 0.00000 0.00020 0.00004 1.04724 Item Value Threshold Converged? Maximum Force 0.121238 0.000450 NO RMS Force 0.058803 0.000300 NO Maximum Displacement 0.179868 0.001800 NO RMS Displacement 0.090649 0.001200 NO Predicted change in Energy=-5.465297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.007189 0.000000 -0.033623 2 8 0 -0.009793 0.000000 1.697676 3 1 0 0.962193 0.000000 2.004818 4 8 0 0.807979 1.378768 -0.522737 5 8 0 -1.585597 0.000000 -0.523397 6 8 0 0.807979 -1.378768 -0.522737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.731382 0.000000 3 H 2.251061 1.019360 0.000000 4 O 1.667782 2.738610 2.883282 0.000000 5 O 1.666386 2.723292 3.589304 2.762282 0.000000 6 O 1.667782 2.738610 2.883282 2.757535 2.762282 6 6 O 0.000000 Stoichiometry HO4S(1-) Framework group CS[SG(HO2S),X(O2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.084583 0.018177 0.000000 2 8 0 -1.646720 0.034681 0.000000 3 1 0 -1.953594 -0.937390 0.000000 4 8 0 0.573918 -0.782479 1.378768 5 8 0 0.573918 1.611097 0.000000 6 8 0 0.573918 -0.782479 -1.378768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1453884 4.0450805 4.0357703 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 81 basis functions, 168 primitive gaussians, 81 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 246.9993314148 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.45D-03 NBF= 53 28 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 53 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/379135/Gau-7825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001740 Ang= 0.20 deg. Initial guess 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") 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") 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 symmetry-blocked form, NReq=8353765. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -699.607041134 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 16 0.001365927 0.000000000 -0.112393248 2 8 0.025507013 0.000000000 -0.001951439 3 1 -0.032044728 0.000000000 -0.018376490 4 8 -0.048671508 -0.086574875 0.042850398 5 8 0.102514805 0.000000000 0.047020382 6 8 -0.048671508 0.086574875 0.042850398 ------------------------------------------------------------------- Cartesian Forces: Max 0.112393248 RMS 0.053110915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111807505 RMS 0.051832766 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.46D-02 DEPred=-5.47D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9991D-01 Trust test= 1.18D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30608 R2 -0.00936 0.23805 R3 -0.01153 -0.07146 0.22939 R4 -0.00936 -0.06682 -0.07146 0.23805 R5 0.00552 -0.01505 -0.02071 -0.01505 0.41853 A1 0.00000 -0.00994 -0.01148 -0.00994 0.00199 A2 0.00029 -0.01319 -0.01540 -0.01319 0.00351 A3 0.00000 -0.00994 -0.01148 -0.00994 0.00199 A4 -0.00175 0.00820 0.01053 0.00820 -0.00694 A5 -0.00243 0.00533 0.00763 0.00533 -0.00844 A6 -0.00175 0.00820 0.01053 0.00820 -0.00694 A7 0.00287 -0.00244 -0.00456 -0.00244 0.00921 D1 0.00057 0.00098 0.00079 0.00098 0.00152 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00057 -0.00098 -0.00079 -0.00098 -0.00152 A1 A2 A3 A4 A5 A1 0.24929 A2 -0.00078 0.24921 A3 -0.00071 -0.00078 0.24929 A4 -0.00039 -0.00084 -0.00039 0.25233 A5 -0.00097 -0.00165 -0.00097 0.00301 0.25359 A6 -0.00039 -0.00084 -0.00039 0.00233 0.00301 A7 0.00142 0.00225 0.00142 -0.00341 -0.00387 D1 0.00038 0.00056 0.00038 -0.00061 -0.00062 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00038 -0.00056 -0.00038 0.00061 0.00062 A6 A7 D1 D2 D3 A6 0.25233 A7 -0.00341 0.16403 D1 -0.00061 0.00058 0.00641 D2 0.00000 0.00000 0.00000 0.00635 D3 0.00061 -0.00058 -0.00006 0.00000 0.00641 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15157717 RMS(Int)= 0.05611106 Iteration 2 RMS(Cart)= 0.05550471 RMS(Int)= 0.00474589 Iteration 3 RMS(Cart)= 0.00010335 RMS(Int)= 0.00474549 Iteration 4 RMS(Cart)= 0.00000162 RMS(Int)= 0.00474549 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00474549 ClnCor: largest displacement from symmetrization is 6.67D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27184 -0.02026 -0.07036 0.00000 -0.07036 3.20147 R2 3.15165 -0.10751 -0.31074 0.00000 -0.31074 2.84091 R3 3.14901 -0.11181 -0.31601 0.00000 -0.31601 2.83300 R4 3.15165 -0.10751 -0.31074 0.00000 -0.31074 2.84091 R5 1.92631 -0.03610 -0.11580 0.00000 -0.11580 1.81051 A1 1.87336 -0.01978 -0.07455 0.00000 -0.08027 1.79309 A2 1.85931 -0.02701 -0.10265 0.00000 -0.10885 1.75045 A3 1.87336 -0.01978 -0.07455 0.00000 -0.08027 1.79309 A4 1.95277 0.02161 0.08427 0.00000 0.07512 2.02789 A5 1.94646 0.01713 0.07165 0.00000 0.06367 2.01013 A6 1.95277 0.02161 0.08427 0.00000 0.07512 2.02789 A7 1.86705 -0.01515 -0.08716 0.00000 -0.08716 1.77989 D1 -1.04724 0.00059 -0.00008 0.00000 0.00111 -1.04613 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04724 -0.00059 0.00008 0.00000 -0.00111 1.04613 Item Value Threshold Converged? Maximum Force 0.111808 0.000450 NO RMS Force 0.051833 0.000300 NO Maximum Displacement 0.345265 0.001800 NO RMS Displacement 0.181999 0.001200 NO Predicted change in Energy=-1.031318D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.022544 0.000000 -0.097004 2 8 0 -0.026036 0.000000 1.596446 3 1 0 0.905087 0.000000 1.822112 4 8 0 0.766276 1.269121 -0.407238 5 8 0 -1.444198 0.000000 -0.407077 6 8 0 0.766276 -1.269121 -0.407238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.694147 0.000000 3 H 2.112318 0.958079 0.000000 4 O 1.503346 2.500635 2.569034 0.000000 5 O 1.499159 2.454646 3.238583 2.548894 0.000000 6 O 1.503346 2.500635 2.569034 2.538242 2.548894 6 6 O 0.000000 Stoichiometry HO4S(1-) Framework group CS[SG(HO2S),X(O2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.163723 0.013451 0.000000 2 8 0 -1.529723 0.062154 0.000000 3 1 0 -1.755457 -0.868952 0.000000 4 8 0 0.473903 -0.730304 1.269121 5 8 0 0.473903 1.480170 0.000000 6 8 0 0.473903 -0.730304 -1.269121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8779374 4.8357956 4.8102482 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 81 basis functions, 168 primitive gaussians, 81 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.1063363960 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.27D-03 NBF= 53 28 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 53 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/379135/Gau-7825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003846 Ang= 0.44 deg. Initial guess 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") 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") 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 symmetry-blocked form, NReq=8353765. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -699.684430849 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 16 -0.010502924 0.000000000 -0.005405358 2 8 -0.011030241 0.000000000 0.000964854 3 1 0.013664639 0.000000000 0.006117511 4 8 -0.008841400 -0.019333335 -0.000606594 5 8 0.025551326 0.000000000 -0.000463820 6 8 -0.008841400 0.019333335 -0.000606594 ------------------------------------------------------------------- Cartesian Forces: Max 0.025551326 RMS 0.010656220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024901940 RMS 0.012216176 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30762 R2 0.00348 0.29281 R3 0.00315 -0.01349 0.28992 R4 0.00348 -0.01206 -0.01349 0.29281 R5 0.00387 0.00100 0.00029 0.00100 0.40333 A1 0.00312 0.00624 0.00615 0.00624 0.00427 A2 0.00443 0.00877 0.00858 0.00877 0.00626 A3 0.00312 0.00624 0.00615 0.00624 0.00427 A4 -0.00370 -0.00528 -0.00464 -0.00528 -0.00646 A5 -0.00416 -0.00768 -0.00712 -0.00768 -0.00739 A6 -0.00370 -0.00528 -0.00464 -0.00528 -0.00646 A7 0.00239 0.00419 0.00397 0.00419 0.00366 D1 0.00031 0.00098 0.00098 0.00098 0.00058 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00031 -0.00098 -0.00098 -0.00098 -0.00058 A1 A2 A3 A4 A5 A1 0.25377 A2 0.00526 0.25733 A3 0.00377 0.00526 0.25377 A4 -0.00382 -0.00543 -0.00382 0.25466 A5 -0.00421 -0.00597 -0.00421 0.00513 0.25549 A6 -0.00382 -0.00543 -0.00382 0.00466 0.00513 A7 0.00245 0.00352 0.00245 -0.00337 -0.00362 D1 0.00027 0.00039 0.00027 -0.00041 -0.00039 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00027 -0.00039 -0.00027 0.00041 0.00039 A6 A7 D1 D2 D3 A6 0.25466 A7 -0.00337 0.16200 D1 -0.00041 0.00023 0.00636 D2 0.00000 0.00000 0.00000 0.00635 D3 0.00041 -0.00023 -0.00001 0.00000 0.00636 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.16118 0.17436 0.17701 0.24315 Eigenvalues --- 0.25000 0.25003 0.29228 0.30487 0.30487 Eigenvalues --- 0.31449 0.40532 RFO step: Lambda=-6.49015298D-03 EMin= 6.34730108D-03 Quartic linear search produced a step of 0.07509. Iteration 1 RMS(Cart)= 0.06540072 RMS(Int)= 0.00236332 Iteration 2 RMS(Cart)= 0.00233638 RMS(Int)= 0.00131941 Iteration 3 RMS(Cart)= 0.00000838 RMS(Int)= 0.00131939 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00131939 ClnCor: largest displacement from symmetrization is 1.13D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20147 0.00700 -0.00528 0.02986 0.02458 3.22605 R2 2.84091 -0.02057 -0.02333 -0.04148 -0.06481 2.77610 R3 2.83300 -0.02490 -0.02373 -0.05533 -0.07906 2.75394 R4 2.84091 -0.02057 -0.02333 -0.04148 -0.06481 2.77610 R5 1.81051 0.01472 -0.00870 0.04565 0.03695 1.84746 A1 1.79309 0.00906 -0.00603 0.04545 0.03772 1.83081 A2 1.75045 0.01255 -0.00817 0.06551 0.05534 1.80579 A3 1.79309 0.00906 -0.00603 0.04545 0.03772 1.83081 A4 2.02789 -0.00546 0.00564 -0.02712 -0.02397 2.00392 A5 2.01013 -0.00971 0.00478 -0.05090 -0.04795 1.96218 A6 2.02789 -0.00546 0.00564 -0.02712 -0.02397 2.00392 A7 1.77989 0.00493 -0.00654 0.04368 0.03713 1.81703 D1 -1.04613 0.00179 0.00008 0.01017 0.01084 -1.03529 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04613 -0.00179 -0.00008 -0.01017 -0.01084 1.03529 Item Value Threshold Converged? Maximum Force 0.024902 0.000450 NO RMS Force 0.012216 0.000300 NO Maximum Displacement 0.113890 0.001800 NO RMS Displacement 0.064202 0.001200 NO Predicted change in Energy=-4.226915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.009046 0.000000 -0.079058 2 8 0 -0.020254 0.000000 1.627845 3 1 0 0.923662 0.000000 1.882379 4 8 0 0.739842 1.220932 -0.444254 5 8 0 -1.402188 0.000000 -0.442658 6 8 0 0.739842 -1.220932 -0.444254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.707154 0.000000 3 H 2.164200 0.977633 0.000000 4 O 1.469049 2.522303 2.633949 0.000000 5 O 1.457322 2.489322 3.288675 2.465557 0.000000 6 O 1.469049 2.522303 2.633949 2.441864 2.465557 6 6 O 0.000000 Stoichiometry HO4S(1-) Framework group CS[SG(HO2S),X(O2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.140113 0.021999 0.000000 2 8 0 -1.566767 0.052571 0.000000 3 1 0 -1.822005 -0.891156 0.000000 4 8 0 0.504764 -0.709069 1.220932 5 8 0 0.504764 1.432962 0.000000 6 8 0 0.504764 -0.709069 -1.220932 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1877223 4.8988224 4.8035817 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 81 basis functions, 168 primitive gaussians, 81 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.9169567913 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.15D-03 NBF= 53 28 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 53 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/379135/Gau-7825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001114 Ang= -0.13 deg. Initial guess 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") 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") 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 symmetry-blocked form, NReq=8353765. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -699.685038259 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 16 0.008885642 0.000000000 -0.008363972 2 8 0.001904343 0.000000000 0.001748188 3 1 -0.004614737 0.000000000 -0.003006653 4 8 0.007518021 0.015932042 0.002987881 5 8 -0.021211290 0.000000000 0.003646675 6 8 0.007518021 -0.015932042 0.002987881 ------------------------------------------------------------------- Cartesian Forces: Max 0.021211290 RMS 0.008458074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019630617 RMS 0.011070441 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.07D-04 DEPred=-4.23D-03 R= 1.44D-01 Trust test= 1.44D-01 RLast= 1.66D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30308 R2 0.00030 0.35217 R3 0.00040 0.05619 0.37154 R4 0.00030 0.04729 0.05619 0.35217 R5 -0.00369 -0.01339 -0.01485 -0.01339 0.39208 A1 0.00389 -0.02505 -0.03039 -0.02505 0.01024 A2 0.00493 -0.03439 -0.04170 -0.03439 0.01351 A3 0.00389 -0.02505 -0.03039 -0.02505 0.01024 A4 -0.00472 0.01836 0.02306 0.01836 -0.01174 A5 -0.00270 0.02155 0.02656 0.02155 -0.00912 A6 -0.00472 0.01836 0.02306 0.01836 -0.01174 A7 -0.00005 -0.00281 -0.00365 -0.00281 0.00037 D1 0.00237 -0.00820 -0.01013 -0.00820 0.00559 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00237 0.00820 0.01013 0.00820 -0.00559 A1 A2 A3 A4 A5 A1 0.27009 A2 0.02765 0.28800 A3 0.02009 0.02765 0.27009 A4 -0.01624 -0.02252 -0.01624 0.26407 A5 -0.01903 -0.02605 -0.01903 0.01661 0.26794 A6 -0.01624 -0.02252 -0.01624 0.01407 0.01661 A7 0.00559 0.00752 0.00559 -0.00600 -0.00525 D1 0.00541 0.00767 0.00541 -0.00415 -0.00592 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00541 -0.00767 -0.00541 0.00415 0.00592 A6 A7 D1 D2 D3 A6 0.26407 A7 -0.00600 0.16114 D1 -0.00415 0.00225 0.00726 D2 0.00000 0.00000 0.00000 0.00635 D3 0.00415 -0.00225 -0.00091 0.00000 0.00726 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.16005 0.17056 0.17064 0.24994 Eigenvalues --- 0.25000 0.29122 0.30477 0.30487 0.31029 Eigenvalues --- 0.38536 0.55055 RFO step: Lambda=-2.01862970D-04 EMin= 6.34730108D-03 Quartic linear search produced a step of -0.45128. Iteration 1 RMS(Cart)= 0.03047205 RMS(Int)= 0.00063442 Iteration 2 RMS(Cart)= 0.00077855 RMS(Int)= 0.00005119 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00005119 ClnCor: largest displacement from symmetrization is 5.14D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22605 -0.00121 -0.01109 0.00992 -0.00117 3.22488 R2 2.77610 0.01624 0.02925 -0.00430 0.02495 2.80105 R3 2.75394 0.01963 0.03568 -0.00543 0.03025 2.78419 R4 2.77610 0.01624 0.02925 -0.00430 0.02495 2.80105 R5 1.84746 -0.00524 -0.01668 0.01154 -0.00513 1.84233 A1 1.83081 -0.01155 -0.01702 -0.00708 -0.02406 1.80676 A2 1.80579 -0.01663 -0.02497 -0.01069 -0.03559 1.77020 A3 1.83081 -0.01155 -0.01702 -0.00708 -0.02406 1.80676 A4 2.00392 0.00954 0.01082 0.00748 0.01840 2.02231 A5 1.96218 0.01243 0.02164 0.00478 0.02646 1.98864 A6 2.00392 0.00954 0.01082 0.00748 0.01840 2.02231 A7 1.81703 -0.00314 -0.01676 0.00709 -0.00967 1.80736 D1 -1.03529 -0.00183 -0.00489 0.00048 -0.00447 -1.03976 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.03529 0.00183 0.00489 -0.00048 0.00447 1.03976 Item Value Threshold Converged? Maximum Force 0.019631 0.000450 NO RMS Force 0.011070 0.000300 NO Maximum Displacement 0.042025 0.001800 NO RMS Displacement 0.030872 0.001200 NO Predicted change in Energy=-1.721744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.014775 0.000000 -0.096394 2 8 0 -0.024909 0.000000 1.609679 3 1 0 0.917286 0.000000 1.860141 4 8 0 0.752490 1.242702 -0.425842 5 8 0 -1.422182 0.000000 -0.421741 6 8 0 0.752490 -1.242702 -0.425842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.706534 0.000000 3 H 2.154659 0.974917 0.000000 4 O 1.482251 2.508387 2.607141 0.000000 5 O 1.473328 2.465571 3.268042 2.504700 0.000000 6 O 1.482251 2.508387 2.607141 2.485404 2.504700 6 6 O 0.000000 Stoichiometry HO4S(1-) Framework group CS[SG(HO2S),X(O2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.157813 0.017923 0.000000 2 8 0 -1.548182 0.060825 0.000000 3 1 0 -1.800420 -0.880897 0.000000 4 8 0 0.485869 -0.720412 1.242702 5 8 0 0.485869 1.454264 0.000000 6 8 0 0.485869 -0.720412 -1.242702 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0213651 4.9005073 4.8145403 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 81 basis functions, 168 primitive gaussians, 81 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.2833908291 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.17D-03 NBF= 53 28 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 53 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/379135/Gau-7825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001186 Ang= 0.14 deg. Initial guess 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") 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") 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 symmetry-blocked form, NReq=8353765. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -699.686642540 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 16 0.001112283 0.000000000 0.000943929 2 8 0.001577079 0.000000000 0.002333715 3 1 -0.002294655 0.000000000 -0.001166225 4 8 0.000017387 0.000269472 -0.000812538 5 8 -0.000429481 0.000000000 -0.000486343 6 8 0.000017387 -0.000269472 -0.000812538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002333715 RMS 0.001015829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002513913 RMS 0.001037775 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.60D-03 DEPred=-1.72D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 8.4853D-01 2.3473D-01 Trust test= 9.32D-01 RLast= 7.82D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30074 R2 -0.00597 0.35197 R3 -0.00717 0.05590 0.37112 R4 -0.00597 0.04710 0.05590 0.35197 R5 -0.00274 -0.00712 -0.00734 -0.00712 0.39885 A1 0.00940 -0.02879 -0.03482 -0.02879 -0.00059 A2 0.01400 -0.03384 -0.04093 -0.03384 0.00048 A3 0.00940 -0.02879 -0.03482 -0.02879 -0.00059 A4 -0.00922 0.02178 0.02711 0.02178 -0.00227 A5 -0.00804 0.02511 0.03077 0.02511 0.00094 A6 -0.00922 0.02178 0.02711 0.02178 -0.00227 A7 0.00101 -0.00082 -0.00126 -0.00082 0.00126 D1 0.00318 -0.00784 -0.00969 -0.00784 0.00487 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00318 0.00784 0.00969 0.00784 -0.00487 A1 A2 A3 A4 A5 A1 0.28086 A2 0.03558 0.28937 A3 0.03086 0.03558 0.28086 A4 -0.02582 -0.02986 -0.02582 0.27260 A5 -0.02910 -0.03337 -0.02910 0.02556 0.27737 A6 -0.02582 -0.02986 -0.02582 0.02260 0.02556 A7 0.00298 0.00366 0.00298 -0.00375 -0.00281 D1 0.00551 0.00711 0.00551 -0.00427 -0.00601 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00551 -0.00711 -0.00551 0.00427 0.00601 A6 A7 D1 D2 D3 A6 0.27260 A7 -0.00375 0.16107 D1 -0.00427 0.00198 0.00718 D2 0.00000 0.00000 0.00000 0.00635 D3 0.00427 -0.00198 -0.00083 0.00000 0.00718 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.16077 0.17373 0.17477 0.24883 Eigenvalues --- 0.25000 0.29358 0.30476 0.30487 0.32339 Eigenvalues --- 0.39922 0.57352 RFO step: Lambda=-4.77141552D-05 EMin= 6.34730108D-03 Quartic linear search produced a step of -0.02348. Iteration 1 RMS(Cart)= 0.00393759 RMS(Int)= 0.00001395 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000708 ClnCor: largest displacement from symmetrization is 3.24D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22488 0.00118 0.00003 0.00351 0.00354 3.22842 R2 2.80105 0.00041 -0.00059 0.00226 0.00168 2.80273 R3 2.78419 0.00053 -0.00071 0.00288 0.00217 2.78636 R4 2.80105 0.00041 -0.00059 0.00226 0.00168 2.80273 R5 1.84233 -0.00251 0.00012 -0.00626 -0.00614 1.83619 A1 1.80676 0.00151 0.00056 0.00427 0.00484 1.81160 A2 1.77020 0.00041 0.00084 -0.00090 -0.00006 1.77014 A3 1.80676 0.00151 0.00056 0.00427 0.00484 1.81160 A4 2.02231 -0.00087 -0.00043 -0.00248 -0.00290 2.01941 A5 1.98864 -0.00071 -0.00062 -0.00050 -0.00112 1.98752 A6 2.02231 -0.00087 -0.00043 -0.00248 -0.00290 2.01941 A7 1.80736 -0.00100 0.00023 -0.00663 -0.00641 1.80095 D1 -1.03976 -0.00022 0.00010 -0.00147 -0.00138 -1.04114 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.03976 0.00022 -0.00010 0.00147 0.00138 1.04114 Item Value Threshold Converged? Maximum Force 0.002514 0.000450 NO RMS Force 0.001038 0.000300 NO Maximum Displacement 0.008614 0.001800 NO RMS Displacement 0.003937 0.001200 NO Predicted change in Energy=-2.477381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.016527 0.000000 -0.093648 2 8 0 -0.025629 0.000000 1.614237 3 1 0 0.914660 0.000000 1.859181 4 8 0 0.752748 1.242993 -0.429281 5 8 0 -1.421104 0.000000 -0.421208 6 8 0 0.752748 -1.242993 -0.429281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.708405 0.000000 3 H 2.149462 0.971669 0.000000 4 O 1.483139 2.515326 2.609273 0.000000 5 O 1.474476 2.467871 3.264348 2.504143 0.000000 6 O 1.483139 2.515326 2.609273 2.485985 2.504143 6 6 O 0.000000 Stoichiometry HO4S(1-) Framework group CS[SG(HO2S),X(O2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.155681 0.016552 0.000000 2 8 0 -1.552036 0.065050 0.000000 3 1 0 -1.800470 -0.874323 0.000000 4 8 0 0.488577 -0.720910 1.242993 5 8 0 0.488577 1.452957 0.000000 6 8 0 0.488577 -0.720910 -1.242993 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0211114 4.8865128 4.8029086 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 81 basis functions, 168 primitive gaussians, 81 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.0877775236 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.20D-03 NBF= 53 28 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 53 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/379135/Gau-7825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000682 Ang= 0.08 deg. Initial guess 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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=8353765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -699.686656761 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 16 -0.000772611 0.000000000 -0.001679084 2 8 -0.000304739 0.000000000 0.000020252 3 1 0.000696485 0.000000000 0.000298735 4 8 -0.000079936 -0.000528183 0.000558970 5 8 0.000540738 0.000000000 0.000242156 6 8 -0.000079936 0.000528183 0.000558970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679084 RMS 0.000559292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000926295 RMS 0.000533999 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.42D-05 DEPred=-2.48D-05 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 8.4853D-01 3.9157D-02 Trust test= 5.74D-01 RLast= 1.31D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27715 R2 -0.00583 0.36704 R3 -0.00953 0.07125 0.38643 R4 -0.00583 0.06217 0.07125 0.36704 R5 0.01833 -0.03274 -0.03073 -0.03274 0.42137 A1 0.00726 -0.00631 -0.01243 -0.00631 -0.03691 A2 0.01738 -0.03461 -0.04166 -0.03461 -0.00012 A3 0.00726 -0.00631 -0.01243 -0.00631 -0.03691 A4 -0.00530 0.01031 0.01587 0.01031 0.01424 A5 -0.00736 0.01707 0.02240 0.01707 0.01591 A6 -0.00530 0.01031 0.01587 0.01031 0.01424 A7 0.01072 -0.00919 -0.00844 -0.00919 0.00525 D1 -0.00281 -0.01742 -0.02026 -0.01742 0.02793 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00281 0.01742 0.02026 0.01742 -0.02793 A1 A2 A3 A4 A5 A1 0.31613 A2 0.03521 0.28826 A3 0.06613 0.03521 0.31613 A4 -0.04292 -0.03024 -0.04292 0.28117 A5 -0.04107 -0.03418 -0.04107 0.03217 0.28195 A6 -0.04292 -0.03024 -0.04292 0.03117 0.03217 A7 -0.00893 0.00348 -0.00893 0.00100 0.00195 D1 -0.00989 0.00749 -0.00989 0.00409 -0.00141 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00989 -0.00749 0.00989 -0.00409 0.00141 A6 A7 D1 D2 D3 A6 0.28117 A7 0.00100 0.16097 D1 0.00409 0.01065 0.01113 D2 0.00000 0.00000 0.00000 0.00635 D3 -0.00409 -0.01065 -0.00479 0.00000 0.01113 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.15626 0.17454 0.18236 0.25000 Eigenvalues --- 0.25295 0.27495 0.30455 0.30487 0.35684 Eigenvalues --- 0.51840 0.57689 RFO step: Lambda=-2.81993581D-06 EMin= 6.34730108D-03 Quartic linear search produced a step of -0.29887. Iteration 1 RMS(Cart)= 0.00153944 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 ClnCor: largest displacement from symmetrization is 1.44D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22842 0.00031 -0.00106 0.00216 0.00110 3.22952 R2 2.80273 -0.00061 -0.00050 -0.00065 -0.00115 2.80158 R3 2.78636 -0.00058 -0.00065 -0.00040 -0.00105 2.78531 R4 2.80273 -0.00061 -0.00050 -0.00065 -0.00115 2.80158 R5 1.83619 0.00075 0.00183 -0.00096 0.00087 1.83706 A1 1.81160 -0.00093 -0.00145 -0.00070 -0.00215 1.80945 A2 1.77014 0.00006 0.00002 0.00056 0.00057 1.77071 A3 1.81160 -0.00093 -0.00145 -0.00070 -0.00215 1.80945 A4 2.01941 0.00054 0.00087 0.00056 0.00143 2.02084 A5 1.98752 0.00022 0.00034 -0.00050 -0.00016 1.98735 A6 2.01941 0.00054 0.00087 0.00056 0.00143 2.02084 A7 1.80095 0.00020 0.00191 -0.00136 0.00056 1.80151 D1 -1.04114 0.00027 0.00041 0.00057 0.00099 -1.04016 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04114 -0.00027 -0.00041 -0.00057 -0.00099 1.04016 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.002874 0.001800 NO RMS Displacement 0.001540 0.001200 NO Predicted change in Energy=-4.591054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.015592 0.000000 -0.094800 2 8 0 -0.025205 0.000000 1.613699 3 1 0 0.915591 0.000000 1.858529 4 8 0 0.752773 1.242416 -0.427760 5 8 0 -1.421575 0.000000 -0.421907 6 8 0 0.752773 -1.242416 -0.427760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.708987 0.000000 3 H 2.150696 0.972131 0.000000 4 O 1.482530 2.513246 2.607149 0.000000 5 O 1.473923 2.468510 3.265384 2.504281 0.000000 6 O 1.482530 2.513246 2.607149 2.484833 2.504281 6 6 O 0.000000 Stoichiometry HO4S(1-) Framework group CS[SG(HO2S),X(O2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.156723 0.017357 0.000000 2 8 0 -1.551660 0.062753 0.000000 3 1 0 -1.799022 -0.877380 0.000000 4 8 0 0.487697 -0.720717 1.242416 5 8 0 0.487697 1.453639 0.000000 6 8 0 0.487697 -0.720717 -1.242416 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0226389 4.8908342 4.8042942 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 81 basis functions, 168 primitive gaussians, 81 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.1505050255 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.18D-03 NBF= 53 28 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 53 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/379135/Gau-7825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000376 Ang= -0.04 deg. Initial guess 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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=8353765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -699.686661425 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 16 -0.000048704 0.000000000 -0.000203624 2 8 -0.000257395 0.000000000 0.000194028 3 1 0.000237011 0.000000000 0.000032847 4 8 -0.000006929 0.000066391 -0.000006675 5 8 0.000082946 0.000000000 -0.000009902 6 8 -0.000006929 -0.000066391 -0.000006675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257395 RMS 0.000110797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240963 RMS 0.000094126 Search for a local minimum. Step number 7 out of a maximum of 25 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 3 4 5 6 7 DE= -4.66D-06 DEPred=-4.59D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-03 DXNew= 8.4853D-01 1.3942D-02 Trust test= 1.02D+00 RLast= 4.65D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.24216 R2 0.00725 0.37693 R3 0.00773 0.06996 0.37834 R4 0.00725 0.07205 0.06996 0.37693 R5 0.00175 -0.01643 -0.01472 -0.01643 0.40831 A1 0.02892 -0.00062 -0.01991 -0.00062 -0.01280 A2 0.01323 -0.03090 -0.03678 -0.03090 -0.00789 A3 0.02892 -0.00062 -0.01991 -0.00062 -0.01280 A4 -0.01791 0.00571 0.01992 0.00571 -0.00064 A5 -0.00720 0.01535 0.02156 0.01535 0.01586 A6 -0.01791 0.00571 0.01992 0.00571 -0.00064 A7 0.01484 -0.01406 -0.01145 -0.01406 0.00469 D1 -0.00140 -0.02917 -0.02667 -0.02917 0.02608 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00140 0.02917 0.02667 0.02917 -0.02608 A1 A2 A3 A4 A5 A1 0.31567 A2 0.04231 0.28537 A3 0.06567 0.04231 0.31567 A4 -0.04261 -0.03574 -0.04261 0.28196 A5 -0.04273 -0.03470 -0.04273 0.03367 0.28231 A6 -0.04261 -0.03574 -0.04261 0.03196 0.03367 A7 -0.01484 0.00319 -0.01484 0.00486 0.00250 D1 -0.02384 0.00936 -0.02384 0.01290 -0.00061 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.02384 -0.00936 0.02384 -0.01290 0.00061 A6 A7 D1 D2 D3 A6 0.28196 A7 0.00486 0.16123 D1 0.01290 0.01310 0.01753 D2 0.00000 0.00000 0.00000 0.00635 D3 -0.01290 -0.01310 -0.01118 0.00000 0.01753 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00635 0.15081 0.17460 0.19016 0.23578 Eigenvalues --- 0.25000 0.25344 0.30487 0.30553 0.39449 Eigenvalues --- 0.49941 0.57556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.44395581D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02898 -0.02898 Iteration 1 RMS(Cart)= 0.00034231 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.69D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22952 0.00023 0.00003 0.00093 0.00096 3.23048 R2 2.80158 0.00005 -0.00003 0.00017 0.00014 2.80172 R3 2.78531 -0.00008 -0.00003 -0.00026 -0.00029 2.78502 R4 2.80158 0.00005 -0.00003 0.00017 0.00014 2.80172 R5 1.83706 0.00024 0.00003 0.00057 0.00059 1.83765 A1 1.80945 -0.00001 -0.00006 -0.00004 -0.00011 1.80934 A2 1.77071 0.00004 0.00002 0.00010 0.00012 1.77083 A3 1.80945 -0.00001 -0.00006 -0.00004 -0.00011 1.80934 A4 2.02084 -0.00004 0.00004 -0.00016 -0.00012 2.02072 A5 1.98735 0.00006 0.00000 0.00031 0.00030 1.98766 A6 2.02084 -0.00004 0.00004 -0.00016 -0.00012 2.02072 A7 1.80151 -0.00006 0.00002 -0.00047 -0.00045 1.80106 D1 -1.04016 -0.00003 0.00003 -0.00015 -0.00013 -1.04028 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04016 0.00003 -0.00003 0.00015 0.00013 1.04028 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-2.309025D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.709 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.4825 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.4739 -DE/DX = -0.0001 ! ! R4 R(1,6) 1.4825 -DE/DX = 0.0001 ! ! R5 R(2,3) 0.9721 -DE/DX = 0.0002 ! ! A1 A(2,1,4) 103.6739 -DE/DX = 0.0 ! ! A2 A(2,1,5) 101.4545 -DE/DX = 0.0 ! ! A3 A(2,1,6) 103.6739 -DE/DX = 0.0 ! ! A4 A(4,1,5) 115.7854 -DE/DX = 0.0 ! ! A5 A(4,1,6) 113.867 -DE/DX = 0.0001 ! ! A6 A(5,1,6) 115.7854 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.219 -DE/DX = -0.0001 ! ! D1 D(4,1,2,3) -59.5965 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 59.5965 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.015592 0.000000 -0.094800 2 8 0 -0.025205 0.000000 1.613699 3 1 0 0.915591 0.000000 1.858529 4 8 0 0.752773 1.242416 -0.427760 5 8 0 -1.421575 0.000000 -0.421907 6 8 0 0.752773 -1.242416 -0.427760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.708987 0.000000 3 H 2.150696 0.972131 0.000000 4 O 1.482530 2.513246 2.607149 0.000000 5 O 1.473923 2.468510 3.265384 2.504281 0.000000 6 O 1.482530 2.513246 2.607149 2.484833 2.504281 6 6 O 0.000000 Stoichiometry HO4S(1-) Framework group CS[SG(HO2S),X(O2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.156723 0.017357 0.000000 2 8 0 -1.551660 0.062753 0.000000 3 1 0 -1.799022 -0.877380 0.000000 4 8 0 0.487697 -0.720717 1.242416 5 8 0 0.487697 1.453639 0.000000 6 8 0 0.487697 -0.720717 -1.242416 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0226389 4.8908342 4.8042942 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.92578 -18.98492 -18.92628 -18.92483 -18.92483 Alpha occ. eigenvalues -- -7.94315 -5.90971 -5.90709 -5.90696 -0.92940 Alpha occ. eigenvalues -- -0.81470 -0.77806 -0.77367 -0.41320 -0.31958 Alpha occ. eigenvalues -- -0.27071 -0.25808 -0.22929 -0.15892 -0.13493 Alpha occ. eigenvalues -- -0.13225 -0.12902 -0.09305 -0.07798 -0.05583 Alpha virt. eigenvalues -- 0.23539 0.29645 0.30817 0.38527 0.39040 Alpha virt. eigenvalues -- 0.51339 0.55719 0.58895 0.60270 0.83114 Alpha virt. eigenvalues -- 0.85540 0.96532 1.00408 1.00419 1.02360 Alpha virt. eigenvalues -- 1.09469 1.09952 1.16232 1.19784 1.22663 Alpha virt. eigenvalues -- 1.23353 1.23802 1.25106 1.32121 1.38453 Alpha virt. eigenvalues -- 1.41291 1.43064 1.50513 1.59636 1.64953 Alpha virt. eigenvalues -- 1.85050 1.92335 1.94766 1.97810 1.98578 Alpha virt. eigenvalues -- 2.00824 2.01540 2.03051 2.03401 2.04068 Alpha virt. eigenvalues -- 2.04881 2.29207 2.30517 2.31932 2.42597 Alpha virt. eigenvalues -- 2.48939 2.50145 2.67586 2.87722 3.00443 Alpha virt. eigenvalues -- 3.01222 3.78211 3.93881 4.00197 4.10399 Alpha virt. eigenvalues -- 4.25943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.440994 0.146674 0.002270 0.417513 0.436940 0.417513 2 O 0.146674 8.484261 0.212713 -0.051745 -0.046372 -0.051745 3 H 0.002270 0.212713 0.401224 0.002714 0.002626 0.002714 4 O 0.417513 -0.051745 0.002714 8.357237 -0.055121 -0.057944 5 O 0.436940 -0.046372 0.002626 -0.055121 8.311792 -0.055121 6 O 0.417513 -0.051745 0.002714 -0.057944 -0.055121 8.357237 Mulliken charges: 1 1 S 1.138096 2 O -0.693785 3 H 0.375738 4 O -0.612653 5 O -0.594743 6 O -0.612653 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.138096 2 O -0.318047 4 O -0.612653 5 O -0.594743 6 O -0.612653 Electronic spatial extent (au): = 374.5505 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0483 Y= -1.3737 Z= 0.0000 Tot= 2.4663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6702 YY= -41.6798 ZZ= -43.4519 XY= 3.2585 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2638 YY= -0.7458 ZZ= -2.5179 XY= 3.2585 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7164 YYY= -6.9384 ZZZ= 0.0000 XYY= -7.3268 XXY= -5.9957 XXZ= 0.0000 XZZ= -4.0269 YZZ= 5.5551 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.7840 YYYY= -152.4060 ZZZZ= -149.6008 XXXY= 10.3643 XXXZ= 0.0000 YYYX= -0.5233 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.7217 XXZZ= -50.6429 YYZZ= -50.5357 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.0487 N-N= 2.711505050255D+02 E-N=-2.210417930834D+03 KE= 6.956829249311D+02 Symmetry A' KE= 5.731426105796D+02 Symmetry A" KE= 1.225403143516D+02 B after Tr= -0.026002 0.000000 -0.035329 Rot= 0.999989 0.000000 -0.004793 0.000000 Ang= -0.55 deg. Final structure in terms of initial Z-matrix: S O,1,B1 H,2,B2,1,A1 O,1,B3,2,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 Variables: B1=1.70898655 B2=0.97213117 B3=1.48253033 B4=1.47392282 B5=1.48253033 A1=103.21903304 A2=103.67387272 A3=101.45447512 A4=103.67387272 D1=-59.59653292 D2=180. D3=59.59653292 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\H1O4S1(1-)\BESSELMAN\21-May- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\HO4S(-1) hydroge n sulfate\\-1,1\S,0.0161837502,0.,-0.0951232149\O,-0.0246132172,0.,1.6 133763092\H,0.9161829062,0.,1.8582061726\O,0.7533646416,1.2424163188,- 0.4280829899\O,-1.4209835266,0.,-0.4222297717\O,0.7533646416,-1.242416 3188,-0.4280829899\\Version=EM64L-G09RevD.01\State=1-A'\HF=-699.686661 4\RMSD=1.997e-09\RMSF=1.108e-04\Dipole=0.542609,0.,0.804405\Quadrupole =-0.5414438,-1.872015,2.4134588,0.,2.4306025,0.\PG=CS [SG(H1O2S1),X(O2 )]\\@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 2 minutes 12.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:37:38 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=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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-13362/379135/Gau-7825.chk" ------------------------- HO4S(-1) hydrogen sulfate ------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.0155921332,0.,-0.0948004674 O,0,-0.0252048342,0.,1.6136990566 H,0,0.9155912892,0.,1.85852892 O,0,0.7527730245,1.2424163188,-0.4277602424 O,0,-1.4215751437,0.,-0.4219070242 O,0,0.7527730245,-1.2424163188,-0.4277602424 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.709 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4825 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4739 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.4825 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.9721 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 103.6739 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 101.4545 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 103.6739 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 115.7854 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 113.867 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 115.7854 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 103.219 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -59.5965 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 59.5965 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 16 0 0.015592 0.000000 -0.094800 2 8 0 -0.025205 0.000000 1.613699 3 1 0 0.915591 0.000000 1.858529 4 8 0 0.752773 1.242416 -0.427760 5 8 0 -1.421575 0.000000 -0.421907 6 8 0 0.752773 -1.242416 -0.427760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.708987 0.000000 3 H 2.150696 0.972131 0.000000 4 O 1.482530 2.513246 2.607149 0.000000 5 O 1.473923 2.468510 3.265384 2.504281 0.000000 6 O 1.482530 2.513246 2.607149 2.484833 2.504281 6 6 O 0.000000 Stoichiometry HO4S(1-) Framework group CS[SG(HO2S),X(O2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.156723 0.017357 0.000000 2 8 0 -1.551660 0.062753 0.000000 3 1 0 -1.799022 -0.877380 0.000000 4 8 0 0.487697 -0.720717 1.242416 5 8 0 0.487697 1.453639 0.000000 6 8 0 0.487697 -0.720717 -1.242416 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0226389 4.8908342 4.8042942 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 81 basis functions, 168 primitive gaussians, 81 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.1505050255 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.18D-03 NBF= 53 28 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 53 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/379135/Gau-7825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=8353765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -699.686661425 A.U. after 1 cycles NFock= 1 Conv=0.50D-09 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 81 NOA= 25 NOB= 25 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 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 symmetry-blocked form, NReq=8316130. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 7.78D-15 5.56D-09 XBig12= 2.24D+01 2.14D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 7.78D-15 5.56D-09 XBig12= 7.40D+00 7.51D-01. 18 vectors produced by pass 2 Test12= 7.78D-15 5.56D-09 XBig12= 1.62D-01 1.39D-01. 18 vectors produced by pass 3 Test12= 7.78D-15 5.56D-09 XBig12= 2.18D-03 1.17D-02. 18 vectors produced by pass 4 Test12= 7.78D-15 5.56D-09 XBig12= 7.25D-06 7.78D-04. 18 vectors produced by pass 5 Test12= 7.78D-15 5.56D-09 XBig12= 1.14D-08 2.88D-05. 6 vectors produced by pass 6 Test12= 7.78D-15 5.56D-09 XBig12= 3.45D-11 2.12D-06. 3 vectors produced by pass 7 Test12= 7.78D-15 5.56D-09 XBig12= 4.26D-14 4.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 117 with 18 vectors. Isotropic polarizability for W= 0.000000 28.35 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.92578 -18.98492 -18.92628 -18.92483 -18.92483 Alpha occ. eigenvalues -- -7.94315 -5.90971 -5.90709 -5.90696 -0.92940 Alpha occ. eigenvalues -- -0.81470 -0.77806 -0.77367 -0.41320 -0.31958 Alpha occ. eigenvalues -- -0.27071 -0.25808 -0.22929 -0.15892 -0.13493 Alpha occ. eigenvalues -- -0.13225 -0.12902 -0.09305 -0.07798 -0.05583 Alpha virt. eigenvalues -- 0.23539 0.29645 0.30817 0.38527 0.39040 Alpha virt. eigenvalues -- 0.51339 0.55719 0.58895 0.60270 0.83114 Alpha virt. eigenvalues -- 0.85540 0.96532 1.00408 1.00419 1.02360 Alpha virt. eigenvalues -- 1.09469 1.09952 1.16232 1.19784 1.22663 Alpha virt. eigenvalues -- 1.23353 1.23802 1.25106 1.32121 1.38453 Alpha virt. eigenvalues -- 1.41291 1.43064 1.50513 1.59636 1.64953 Alpha virt. eigenvalues -- 1.85050 1.92335 1.94766 1.97810 1.98578 Alpha virt. eigenvalues -- 2.00824 2.01540 2.03051 2.03401 2.04068 Alpha virt. eigenvalues -- 2.04881 2.29207 2.30517 2.31932 2.42597 Alpha virt. eigenvalues -- 2.48939 2.50145 2.67586 2.87722 3.00443 Alpha virt. eigenvalues -- 3.01222 3.78211 3.93881 4.00197 4.10399 Alpha virt. eigenvalues -- 4.25943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.440994 0.146674 0.002270 0.417513 0.436940 0.417513 2 O 0.146674 8.484261 0.212713 -0.051745 -0.046372 -0.051745 3 H 0.002270 0.212713 0.401224 0.002714 0.002626 0.002714 4 O 0.417513 -0.051745 0.002714 8.357237 -0.055121 -0.057944 5 O 0.436940 -0.046372 0.002626 -0.055121 8.311792 -0.055121 6 O 0.417513 -0.051745 0.002714 -0.057944 -0.055121 8.357237 Mulliken charges: 1 1 S 1.138096 2 O -0.693785 3 H 0.375738 4 O -0.612653 5 O -0.594743 6 O -0.612653 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.138096 2 O -0.318047 4 O -0.612653 5 O -0.594743 6 O -0.612653 APT charges: 1 1 S 2.275915 2 O -0.824656 3 H 0.210155 4 O -0.895761 5 O -0.869893 6 O -0.895761 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.275915 2 O -0.614501 4 O -0.895761 5 O -0.869893 6 O -0.895761 Electronic spatial extent (au): = 374.5505 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0483 Y= -1.3737 Z= 0.0000 Tot= 2.4663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6702 YY= -41.6798 ZZ= -43.4519 XY= 3.2585 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2638 YY= -0.7458 ZZ= -2.5179 XY= 3.2585 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7164 YYY= -6.9384 ZZZ= 0.0000 XYY= -7.3268 XXY= -5.9957 XXZ= 0.0000 XZZ= -4.0269 YZZ= 5.5551 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.7840 YYYY= -152.4060 ZZZZ= -149.6008 XXXY= 10.3643 XXXZ= 0.0000 YYYX= -0.5233 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.7217 XXZZ= -50.6429 YYZZ= -50.5357 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.0487 N-N= 2.711505050255D+02 E-N=-2.210417931136D+03 KE= 6.956829250802D+02 Symmetry A' KE= 5.731426106639D+02 Symmetry A" KE= 1.225403144162D+02 Exact polarizability: 28.218 1.872 29.816 0.000 0.000 27.020 Approx polarizability: 39.773 1.525 49.236 0.000 0.000 44.228 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -118.9166 -17.3074 -11.3868 -0.0043 -0.0033 -0.0023 Low frequencies --- 13.7010 366.7549 397.4668 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.9078388 7.6510447 145.2220308 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 -- -118.7881 366.7539 397.4655 Red. masses -- 1.1392 8.4805 7.9576 Frc consts -- 0.0095 0.6721 0.7407 IR Inten -- 70.1295 4.0977 10.3210 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.02 0.00 -0.06 0.00 0.00 0.00 -0.01 2 8 0.00 0.00 0.01 0.04 0.40 0.00 0.00 0.00 0.41 3 1 0.00 0.00 1.00 -0.47 0.53 0.00 0.00 0.00 -0.73 4 8 -0.06 -0.02 -0.01 0.20 -0.17 -0.11 -0.29 -0.13 -0.02 5 8 0.00 0.00 -0.01 -0.41 0.03 0.00 0.00 0.00 -0.29 6 8 0.06 0.02 -0.01 0.20 -0.17 0.11 0.29 0.13 -0.02 4 5 6 A' A' A" Frequencies -- 517.2577 534.3862 547.9982 Red. masses -- 10.1567 13.4801 16.7203 Frc consts -- 1.6011 2.2681 2.9584 IR Inten -- 9.6897 23.4673 42.3515 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 0.09 0.00 0.06 -0.25 0.00 0.00 0.00 -0.31 2 8 0.50 -0.06 0.00 0.24 0.16 0.00 0.00 0.00 0.33 3 1 0.64 -0.09 0.00 -0.37 0.32 0.00 0.00 0.00 -0.23 4 8 -0.29 -0.15 -0.02 -0.06 0.29 0.40 -0.18 0.41 -0.13 5 8 -0.23 0.20 0.00 -0.22 -0.25 0.00 0.00 0.00 0.56 6 8 -0.29 -0.15 0.02 -0.06 0.29 -0.40 0.18 -0.41 -0.13 7 8 9 A' A' A' Frequencies -- 714.9699 1013.2613 1151.1478 Red. masses -- 18.8905 16.8843 1.4250 Frc consts -- 5.6894 10.2135 1.1126 IR Inten -- 254.4501 94.9657 100.4569 Atom AN X Y Z X Y Z X Y Z 1 16 0.53 0.00 0.00 -0.26 0.02 0.00 0.00 0.05 0.00 2 8 -0.63 0.01 0.00 0.03 0.01 0.00 -0.05 0.07 0.00 3 1 -0.32 -0.07 0.00 0.11 -0.02 0.00 0.96 -0.21 0.00 4 8 -0.14 -0.12 0.19 0.16 -0.28 0.47 0.02 -0.02 0.04 5 8 -0.14 0.23 0.00 0.15 0.50 0.00 -0.04 -0.11 0.00 6 8 -0.14 -0.12 -0.19 0.16 -0.28 -0.47 0.02 -0.02 -0.04 10 11 12 A" A' A' Frequencies -- 1236.7129 1294.4090 3726.1230 Red. masses -- 20.4459 4.5631 1.0655 Frc consts -- 18.4244 4.5046 8.7158 IR Inten -- 336.4722 286.8765 10.5368 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.55 0.01 0.25 0.00 0.00 0.00 0.00 2 8 0.00 0.00 -0.04 0.04 -0.07 0.00 -0.02 -0.06 0.00 3 1 0.00 0.00 0.15 -0.89 0.20 0.00 0.27 0.96 0.00 4 8 -0.12 0.26 -0.50 0.02 -0.08 0.09 0.00 0.00 0.00 5 8 0.00 0.00 -0.05 -0.05 -0.27 0.00 0.00 0.00 0.00 6 8 0.12 -0.26 -0.50 0.02 -0.08 -0.09 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Molecular mass: 96.95956 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 359.321315 369.004778 375.651682 X 0.997274 -0.073782 0.000000 Y 0.073782 0.997274 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24105 0.23472 0.23057 Rotational constants (GHZ): 5.02264 4.89083 4.80429 1 imaginary frequencies ignored. Zero-point vibrational energy 68788.2 (Joules/Mol) 16.44077 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 527.68 571.86 744.22 768.86 788.45 (Kelvin) 1028.68 1457.86 1656.24 1779.35 1862.36 5361.05 Zero-point correction= 0.026200 (Hartree/Particle) Thermal correction to Energy= 0.030478 Thermal correction to Enthalpy= 0.031422 Thermal correction to Gibbs Free Energy= -0.001523 Sum of electronic and zero-point Energies= -699.660461 Sum of electronic and thermal Energies= -699.656183 Sum of electronic and thermal Enthalpies= -699.655239 Sum of electronic and thermal Free Energies= -699.688184 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 19.125 14.243 69.338 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.626 Rotational 0.889 2.981 25.413 Vibrational 17.348 8.282 4.299 Vibration 1 0.740 1.541 1.093 Vibration 2 0.764 1.476 0.972 Vibration 3 0.872 1.212 0.616 Vibration 4 0.889 1.174 0.577 Vibration 5 0.903 1.144 0.548 Q Log10(Q) Ln(Q) Total Bot 0.501576D+01 0.700337 1.612586 Total V=0 0.564274D+13 12.751490 29.361392 Vib (Bot) 0.167301D-11 -11.776501 -27.116395 Vib (Bot) 1 0.497503D+00 -0.303204 -0.698153 Vib (Bot) 2 0.449263D+00 -0.347500 -0.800147 Vib (Bot) 3 0.312841D+00 -0.504676 -1.162060 Vib (Bot) 4 0.298052D+00 -0.525708 -1.210488 Vib (Bot) 5 0.286924D+00 -0.542233 -1.248537 Vib (V=0) 0.188214D+01 0.274653 0.632411 Vib (V=0) 1 0.120534D+01 0.081111 0.186765 Vib (V=0) 2 0.117219D+01 0.068997 0.158872 Vib (V=0) 3 0.108980D+01 0.037349 0.085998 Vib (V=0) 4 0.108210D+01 0.034265 0.078899 Vib (V=0) 5 0.107648D+01 0.032005 0.073693 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.375268D+08 7.574341 17.440565 Rotational 0.798908D+05 4.902497 11.288416 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000048703 0.000000000 -0.000203631 2 8 -0.000257394 0.000000000 0.000194034 3 1 0.000237011 0.000000000 0.000032847 4 8 -0.000006931 0.000066389 -0.000006674 5 8 0.000082948 0.000000000 -0.000009901 6 8 -0.000006931 -0.000066389 -0.000006674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257394 RMS 0.000110798 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240963 RMS 0.000094127 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.19721 R2 0.01382 0.54193 R3 0.01084 0.01017 0.56719 R4 0.01382 0.01246 0.01017 0.54193 R5 -0.00027 -0.00118 -0.00373 -0.00118 0.49909 A1 0.02161 0.01254 -0.01048 -0.01123 -0.00938 A2 0.02418 -0.01114 0.01162 -0.01114 0.01196 A3 0.02161 -0.01123 -0.01048 0.01254 -0.00938 A4 -0.01417 0.00649 0.00914 -0.01138 0.00207 A5 -0.02035 0.01195 -0.01148 0.01195 0.00066 A6 -0.01417 -0.01138 0.00914 0.00649 0.00207 A7 0.03284 0.00190 0.00765 0.00190 0.01574 D1 0.00233 -0.00379 0.01072 -0.01001 0.00353 D2 0.00000 -0.01117 0.00000 0.01117 0.00000 D3 -0.00233 0.01001 -0.01072 0.00379 -0.00353 A1 A2 A3 A4 A5 A1 0.29775 A2 0.01642 0.30597 A3 0.02889 0.01642 0.29775 A4 -0.07861 -0.08440 -0.07980 0.16637 A5 -0.08860 -0.07782 -0.08860 0.00434 0.17419 A6 -0.07980 -0.08440 -0.07861 0.00546 0.00434 A7 -0.01864 0.04260 -0.01864 0.00142 -0.00698 D1 0.00390 0.03636 -0.04102 0.05881 -0.05990 D2 -0.02896 0.00000 0.02896 -0.06004 0.00000 D3 0.04102 -0.03636 -0.00390 -0.00205 0.05990 A6 A7 D1 D2 D3 A6 0.16637 A7 0.00142 0.16050 D1 0.00205 0.01160 0.05444 D2 0.06004 0.00000 -0.02608 0.05069 D3 -0.05881 -0.01160 -0.02742 -0.02608 0.05444 ITU= 0 Eigenvalues --- -0.00058 0.12888 0.20092 0.21231 0.22750 Eigenvalues --- 0.29101 0.32282 0.50109 0.52670 0.53420 Eigenvalues --- 0.55133 0.57964 Eigenvalue 1 is -5.81D-04 should be greater than 0.000000 Eigenvector: D2 D3 D1 A1 A3 1 0.57691 0.57638 0.57638 -0.03471 0.03471 A6 A4 R4 R2 A5 1 -0.01147 0.01147 -0.00656 0.00656 0.00000 Angle between quadratic step and forces= 30.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039933 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.51D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22952 0.00023 0.00000 0.00129 0.00129 3.23080 R2 2.80158 0.00005 0.00000 0.00006 0.00006 2.80164 R3 2.78531 -0.00008 0.00000 -0.00015 -0.00015 2.78517 R4 2.80158 0.00005 0.00000 0.00006 0.00006 2.80164 R5 1.83706 0.00024 0.00000 0.00050 0.00050 1.83756 A1 1.80945 -0.00001 0.00000 -0.00013 -0.00013 1.80932 A2 1.77071 0.00004 0.00000 0.00016 0.00016 1.77088 A3 1.80945 -0.00001 0.00000 -0.00013 -0.00013 1.80932 A4 2.02084 -0.00004 0.00000 -0.00011 -0.00011 2.02072 A5 1.98735 0.00006 0.00000 0.00029 0.00029 1.98765 A6 2.02084 -0.00004 0.00000 -0.00011 -0.00011 2.02072 A7 1.80151 -0.00006 0.00000 -0.00070 -0.00070 1.80081 D1 -1.04016 -0.00003 0.00000 -0.00011 -0.00011 -1.04026 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04016 0.00003 0.00000 0.00011 0.00011 1.04026 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000995 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-2.531910D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.709 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.4825 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.4739 -DE/DX = -0.0001 ! ! R4 R(1,6) 1.4825 -DE/DX = 0.0001 ! ! R5 R(2,3) 0.9721 -DE/DX = 0.0002 ! ! A1 A(2,1,4) 103.6739 -DE/DX = 0.0 ! ! A2 A(2,1,5) 101.4545 -DE/DX = 0.0 ! ! A3 A(2,1,6) 103.6739 -DE/DX = 0.0 ! ! A4 A(4,1,5) 115.7854 -DE/DX = 0.0 ! ! A5 A(4,1,6) 113.867 -DE/DX = 0.0001 ! ! A6 A(5,1,6) 115.7854 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.219 -DE/DX = -0.0001 ! ! D1 D(4,1,2,3) -59.5965 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 59.5965 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\H1O4S1(1-)\BESSELMAN\21-May- 2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\HO4S(-1) hydrogen sulfate\\-1,1\S,0.0155921332,0.,-0.094800467 4\O,-0.0252048342,0.,1.6136990566\H,0.9155912892,0.,1.85852892\O,0.752 7730245,1.2424163188,-0.4277602424\O,-1.4215751437,0.,-0.4219070242\O, 0.7527730245,-1.2424163188,-0.4277602424\\Version=EM64L-G09RevD.01\Sta te=1-A'\HF=-699.6866614\RMSD=5.015e-10\RMSF=1.108e-04\ZeroPoint=0.0262 \Thermal=0.0304781\Dipole=0.542609,0.,0.8044049\DipoleDeriv=2.2227326, 0.,-0.0244204,0.,2.2869286,0.,0.1190281,0.,2.3180833,-0.3753565,0.,-0. 0096448,0.,-0.6437631,0.,-0.0233118,0.,-1.4548482,0.0622281,0.,-0.0145 129,0.,0.3097617,0.,-0.0254706,0.,0.2584764,-0.8351969,-0.2578279,0.11 23499,-0.2284768,-1.1314257,0.1886195,0.0216786,0.0867382,-0.7206597,- 1.2392103,0.,-0.1761216,0.,-0.6900757,0.,-0.1136029,0.,-0.6803922,-0.8 351969,0.2578279,0.1123499,0.2284768,-1.1314257,-0.1886195,0.0216786,- 0.0867382,-0.7206597\Polar=29.825935,0.,27.02028,1.8672713,0.,28.20809 15\PG=CS [SG(H1O2S1),X(O2)]\NImag=1\\1.00257457,0.,0.93258316,0.018036 22,0.,0.47660440,-0.08682833,0.,-0.00849750,0.53693733,0.,-0.07173737, 0.,0.,0.05359684,0.02997129,0.,-0.13674844,0.09091965,0.,0.24154107,-0 .00743522,0.,-0.00087967,-0.46424426,0.,-0.12227098,0.46627577,0.,0.00 952868,0.,0.,-0.00481362,0.,0.,0.00003984,-0.04717955,0.,-0.01660738,- 0.07793769,0.,-0.06205589,0.11754718,0.,0.08024904,-0.20062197,-0.1651 8638,0.04194107,0.01038580,-0.00522046,0.00408775,0.00022797,-0.002018 98,0.00432446,0.18550538,-0.16620330,-0.38470148,0.07512303,-0.0050629 4,0.00614473,0.00821108,-0.00098617,-0.00282938,-0.00069237,0.19280456 ,0.40440415,0.04119172,0.07449464,-0.10777860,0.01693810,0.02999676,-0 .01828717,0.00303929,-0.00270550,0.00385320,-0.05635349,-0.09173461,0. 08416445,-0.50706710,0.,-0.09254119,-0.00663633,0.,-0.00679546,0.00494 777,0.,-0.00107886,-0.01634537,-0.00447180,-0.00534777,0.54144641,0.,- 0.10097150,0.,0.,0.01066469,0.,0.,0.00090388,0.,-0.03645908,0.00857299 ,-0.00375500,0.,0.07225696,-0.08321140,0.,-0.10769137,-0.03836065,0.,- 0.00616241,-0.00047510,0.,-0.00929217,0.00546806,0.00279656,0.01803920 ,0.11111104,0.,0.08706754,-0.20062197,0.16518638,0.04194107,0.01038580 ,0.00522046,0.00408775,0.00022797,0.00201898,0.00432446,0.02084819,-0. 01608035,0.00053215,-0.01634537,0.03645908,0.00546806,0.18550538,0.166 20330,-0.38470148,-0.07512303,0.00506294,0.00614473,-0.00821108,0.0009 8617,-0.00282938,0.00069237,0.01608035,-0.03159100,-0.00629630,0.00447 180,0.00857299,-0.00279656,-0.19280456,0.40440415,0.04119172,-0.074494 64,-0.10777860,0.01693810,-0.02999676,-0.01828717,0.00303929,0.0027055 0,0.00385320,0.00053215,0.00629630,0.02000891,-0.00534777,0.00375500,0 .01803920,-0.05635349,0.09173461,0.08416445\\0.00004870,0.,0.00020363, 0.00025739,0.,-0.00019403,-0.00023701,0.,-0.00003285,0.00000693,-0.000 06639,0.00000667,-0.00008295,0.,0.00000990,0.00000693,0.00006639,0.000 00667\\\@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 58.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:37:43 2019.